data_2rmj_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 2rmj _Structure_validation_residue.Date_analyzed 2016-10-08 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 core ' A' A ' 805' ' ' ASN . . . . . 0.444 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.7 t-20 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.322 -0.622 . . . . 75.24 109.322 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.462 ' CE ' HG12 ' A' ' 894' ' ' VAL . 0.6 OUTLIER -130.62 150.32 51.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 72.3 109.324 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 895' ' ' GLU . 20.8 ttmt -96.87 155.55 16.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.421 1.076 . . . . 73.4 109.269 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . . . . . . . . . 6.6 mp -123.26 151.25 42.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.086 . . . . 74.34 109.298 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . 0.413 ' HG ' ' N ' ' A' ' 816' ' ' LEU . 5.1 mp -129.6 167.78 17.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 75.44 109.296 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.451 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.7 OUTLIER -104.56 106.84 17.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 75.11 108.314 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . 0.46 ' HG3' ' CD2' ' A' ' 904' ' ' LEU . 49.5 ttt180 -39.89 -28.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 72.35 110.329 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.3 OUTLIER -42.39 -77.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 73.5 109.268 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 3.5 t -118.19 22.24 12.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 62.24 108.322 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 810' ' ' CYS . 4.9 mmmm 48.62 64.04 1.85 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 73.14 109.283 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -128.22 144.18 51.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.413 1.071 . . . . 72.12 109.292 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . 0.422 HD21 ' N ' ' A' ' 818' ' ' CYS . 0.8 OUTLIER -39.95 135.8 1.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 74.31 109.301 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -120.79 -44.72 2.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 73.11 109.282 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . 0.422 ' N ' HD21 ' A' ' 816' ' ' LEU . 1.6 p -173.74 -173.53 0.86 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.096 . . . . 71.42 108.32 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . 0.411 ' CE2' ' HE2' ' A' ' 807' ' ' LYS . 45.1 m-85 -126.45 142.56 51.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 72.5 110.986 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 820' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -60.73 -25.51 66.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 75.45 110.427 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . 0.414 ' HB1' ' ND2' ' A' ' 805' ' ' ASN . . . -70.48 -16.38 62.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 65.4 109.299 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . 0.443 ' HB2' ' CG1' ' A' ' 833' ' ' VAL . 6.8 m-20 -110.25 -22.52 11.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 72.33 109.289 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . . . . . . . . . 39.0 t -73.16 106.2 3.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 73.11 109.294 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . 0.402 ' NH1' HD13 ' A' ' 834' ' ' LEU . 0.5 OUTLIER -121.96 133.54 54.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 74.41 110.3 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . 0.491 ' CG1' ' CD1' ' A' ' 831' ' ' TYR . 2.6 m -99.13 148.01 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 74.53 109.289 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . 0.404 ' O ' ' CG2' ' A' ' 826' ' ' ILE . 3.1 mt -90.79 84.59 2.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 75.2 109.31 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 36.6 mm-40 63.33 32.6 14.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 65.33 110.266 179.933 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 27.2 mt-10 58.18 43.43 20.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 75.23 110.269 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 35.3 m -114.81 -39.98 3.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 74.25 108.327 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.553 ' CD2' HG13 ' A' ' 886' ' ' VAL . 19.0 m170 -141.17 162.04 36.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.437 1.086 . . . . 75.42 109.623 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . 0.491 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 11.2 m-85 -114.92 118.46 33.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 70.34 111.024 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -142.98 160.53 40.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 75.11 110.356 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . 0.586 ' O ' ' CE2' ' A' ' 838' ' ' PHE . 9.9 t -119.8 162.86 17.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 74.32 109.34 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.565 HD22 ' CZ ' ' A' ' 918' ' ' PHE . 13.1 mt -113.75 160.17 18.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 61.53 109.291 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . 0.567 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 90.32 143.56 10.83 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.471 1.107 . . . . 74.43 111.035 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . 0.445 ' O ' ' N ' ' A' ' 840' ' ' GLU . 0.4 OUTLIER -63.0 -13.5 36.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 0.759 . . . . 63.22 109.3 -179.961 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -51.46 -44.6 62.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 73.13 109.332 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . 0.586 ' CE2' ' O ' ' A' ' 833' ' ' VAL . 1.0 OUTLIER -86.54 -14.99 41.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 73.43 110.998 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . 0.562 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 8.5 mtpt -87.78 -16.87 32.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 73.34 109.307 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 836' ' ' ASP . 18.1 pt-20 -101.43 -28.16 12.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 74.24 110.343 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 7.9 p -69.25 -26.78 64.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 75.33 108.274 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.562 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.2 OUTLIER -111.63 -170.87 1.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 74.32 111.026 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.509 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 14.8 m -152.05 161.77 2.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 73.43 109.266 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.0 p -138.39 132.77 31.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 74.51 110.008 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 11.5 mmm180 -122.8 143.77 41.1 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 63.02 110.351 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.166 0 O-C-N 124.448 1.762 . . . . 72.33 111.003 179.97 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . 0.528 ' CE2' ' CE1' ' A' ' 830' ' ' HIS . 5.1 m-30 . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.499 0.19 . . . . 74.25 111.039 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 4.3 mt-10 -112.79 120.2 40.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.137 . . . . 71.25 110.235 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -103.63 127.23 51.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 75.23 109.264 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 17.7 ttm-85 -116.17 16.48 15.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.12 . . . . 73.42 110.289 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -170.72 156.95 5.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.145 . . . . 51.14 109.265 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . 0.411 ' HB2' ' NZ ' ' A' ' 861' ' ' LYS . 0.1 OUTLIER -103.8 161.24 14.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 73.44 109.297 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.45 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 0.8 OUTLIER -135.56 142.32 39.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 64.23 109.267 179.943 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 40.2 m-85 -142.26 175.53 9.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 74.02 110.996 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . 0.401 ' HB3' ' CE2' ' A' ' 873' ' ' TRP . 26.8 p -74.25 143.4 45.09 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.129 . . . . 73.23 108.316 179.947 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -81.77 -15.82 53.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 74.24 109.273 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 19.8 mmm180 -54.13 -176.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 72.35 110.308 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 46.0 tt0 -63.53 -42.19 98.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 74.32 110.296 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . 0.508 ' HB3' ' CD2' ' A' ' 871' ' ' HIS . 13.2 m120 -59.27 128.24 36.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 64.14 109.291 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 7.5 m -107.93 -22.86 12.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 63.51 108.316 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 59.5 p -91.38 34.69 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 70.25 109.987 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . 0.508 ' CD2' ' HB3' ' A' ' 868' ' ' ASN . 5.4 m-70 -130.83 98.29 4.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 75.41 109.607 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -97.84 143.76 28.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 71.34 109.288 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.401 ' CE2' ' HB3' ' A' ' 864' ' ' CYS . 44.2 m0 -102.58 -51.93 3.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 74.5 107.987 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -157.25 -135.22 1.88 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.548 1.155 . . . . 75.04 111.007 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . . . . . . . . . 1.4 pp -149.87 174.92 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 0.767 . . . . 72.21 109.35 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.45 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -101.89 114.75 29.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.563 1.165 . . . . 75.22 109.607 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . . . . . . . . . 1.3 m -120.02 172.6 6.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 74.35 109.286 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 4.3 ttpm? -131.57 145.55 51.77 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.154 . . . . 75.53 109.268 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.456 ' CD1' ' CZ ' ' A' ' 856' ' ' PHE . 9.0 t80 -129.97 148.87 51.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 74.44 111.036 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.81 -30.92 0.27 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 70.51 109.306 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 881' ' ' THR . . . . . 0.4 ' N ' ' C ' ' A' ' 879' ' ' TYR . 18.8 m -71.45 -72.52 0.22 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 72.52 110.353 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . 0.563 ' CE2' ' HB3' ' A' ' 920' ' ' PRO . 14.2 m-85 -149.88 173.3 13.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 73.41 111.028 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 -96.12 99.65 11.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 70.15 110.343 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . . . . . . . . . 1.4 pp -140.54 154.68 69.55 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 64.43 109.28 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 149.4 36.46 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.5 1.789 . . . . 72.43 110.974 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . 0.553 HG13 ' CD2' ' A' ' 830' ' ' HIS . 92.3 t -123.36 119.46 57.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 75.24 109.307 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 2.1 mt -111.26 177.88 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 72.21 109.338 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . 0.418 ' HD3' ' CG ' ' A' ' 890' ' ' GLU . 9.9 ptpp? -101.6 174.12 6.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 72.43 109.271 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . . . . . . . . . 2.3 tt -83.88 -30.68 7.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.097 . . . . 74.43 109.324 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . 0.418 ' CG ' ' HD3' ' A' ' 888' ' ' LYS . 6.8 pt-20 -91.39 31.5 1.15 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 74.41 110.261 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 3.3 t -103.08 -35.84 8.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.162 . . . . 74.22 109.966 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.4 p90 -135.46 163.38 30.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 74.42 111.033 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . 0.466 HG13 ' CD2' ' A' ' 904' ' ' LEU . 1.5 m -94.96 169.71 1.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 74.13 109.297 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . 0.462 HG12 ' CE ' ' A' ' 806' ' ' LYS . 1.5 t -125.1 103.28 11.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 74.55 109.296 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . 0.458 ' CG ' ' HB3' ' A' ' 902' ' ' GLN . 12.5 tt0 -107.18 117.84 35.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 71.45 110.3 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -70.26 145.46 51.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 72.03 109.319 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -88.65 -12.88 10.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 65.13 109.281 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -102.02 -1.4 31.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 74.33 109.313 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 899' ' ' THR . . . . . 0.428 ' OG1' ' CB ' ' A' ' 896' ' ' ASP . 8.7 p -137.54 -47.88 0.57 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 72.51 110.41 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.454 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.44 8.55 68.02 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.512 1.133 . . . . 73.41 110.951 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 29.1 t -81.78 111.81 18.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.47 0.747 . . . . 74.51 109.33 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . 0.458 ' HB3' ' CG ' ' A' ' 895' ' ' GLU . 1.6 pt20 -98.0 139.37 33.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 71.54 110.3 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 52.3 m -145.31 152.24 39.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 61.04 110.423 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . 0.466 ' CD2' HG13 ' A' ' 893' ' ' VAL . 0.2 OUTLIER -128.43 112.49 14.44 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.494 1.122 . . . . 74.1 109.312 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 24.6 m-85 -74.48 -175.03 2.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 75.44 110.991 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 80.9 p -125.55 -48.75 1.67 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 72.54 109.953 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . 0.492 ' HD3' ' CZ3' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -104.62 161.98 13.66 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.494 1.121 . . . . 74.44 109.321 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.492 ' CZ3' ' HD3' ' A' ' 907' ' ' LYS . 4.8 m-90 -80.79 -25.35 37.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 75.33 108.017 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 8.0 ptmt -60.76 -15.67 31.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 73.42 109.298 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -93.01 30.19 1.67 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 72.12 109.291 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 14.8 p90 -66.79 153.54 43.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 75.54 110.992 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 24.4 t-80 -127.53 10.86 6.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 74.33 109.613 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . 0.431 ' CD1' ' N ' ' A' ' 913' ' ' PHE . 3.3 m-30 -114.54 -171.93 2.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 72.12 110.998 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 7.4 pt-20 -129.59 165.34 21.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 73.14 110.317 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 1.1 ptmm? -71.76 127.92 34.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 75.23 109.345 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.477 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 19.2 mt -134.83 142.31 41.83 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 74.14 109.338 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.477 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.1 Cg_endo -75.02 131.2 13.99 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.527 1.804 . . . . 72.53 111.014 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.565 ' CZ ' HD22 ' A' ' 834' ' ' LEU . 4.1 t80 -71.68 104.18 3.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 75.14 111.006 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -74.6 125.11 89.99 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 72.53 109.269 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . 0.563 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.5 Cg_endo -74.94 -17.9 19.32 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.529 1.805 . . . . 74.54 111.039 179.936 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.4 -28.7 69.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 74.11 109.309 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -76.18 -32.3 58.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.122 . . . . 75.32 110.298 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 923' ' ' MET . . . . . 0.464 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 2.1 mmt -60.35 -57.79 11.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 74.14 111.013 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.1 p -77.71 178.54 7.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 74.43 110.007 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 8.9 tppt? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 74.42 109.303 179.959 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . 0.461 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.3 t-20 . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.277 -0.638 . . . . 75.41 109.277 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.461 ' N ' ' ND2' ' A' ' 805' ' ' ASN . 15.6 ttpt -127.18 147.88 50.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 74.11 109.311 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.417 ' HG2' ' N ' ' A' ' 808' ' ' LEU . 27.7 ttpt -96.77 158.52 15.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 72.14 109.302 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . 0.417 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 5.4 mp -129.36 143.14 50.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 73.35 109.316 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 7.1 mp -121.05 166.87 13.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.122 . . . . 73.4 109.305 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.434 ' SG ' ' NE2' ' A' ' 871' ' ' HIS . 1.8 t -103.46 113.15 26.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 61.1 108.263 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 20.5 ttt180 -44.17 -26.15 0.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 75.35 110.307 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.564 ' HG3' ' CD2' ' A' ' 871' ' ' HIS . 6.6 mmmt -41.44 -76.59 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 74.12 109.342 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 11.0 t -121.93 20.07 10.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 74.25 108.312 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.503 ' NZ ' HE22 ' A' ' 902' ' ' GLN . 0.0 OUTLIER 52.84 66.22 1.29 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 73.3 109.295 179.985 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -133.05 147.28 52.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 74.33 109.35 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . 0.446 HD23 ' CZ ' ' A' ' 819' ' ' TYR . 0.8 OUTLIER -40.39 136.95 1.16 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 75.24 109.291 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . 0.563 ' HA ' ' CH2' ' A' ' 873' ' ' TRP . . . -127.15 -46.31 1.52 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.42 1.075 . . . . 73.14 109.305 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -167.53 -177.16 3.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 64.13 108.286 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . 0.446 ' CZ ' HD23 ' A' ' 816' ' ' LEU . 97.0 m-85 -132.82 143.25 49.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 72.02 110.963 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 820' ' ' THR . . . . . 0.43 ' HA ' ' CG2' ' A' ' 823' ' ' VAL . 0.6 OUTLIER -60.97 -25.62 66.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 70.3 110.394 179.963 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -61.03 -24.65 66.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 64.42 109.277 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 19.7 m-20 -118.69 36.56 4.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 72.41 109.316 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . 0.43 ' CG2' ' HA ' ' A' ' 820' ' ' THR . 3.2 t -111.09 124.22 67.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 71.43 109.302 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . 0.471 ' HG3' ' CD1' ' A' ' 834' ' ' LEU . 16.1 mmt85 -135.86 134.21 38.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 74.34 110.315 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . 0.601 ' CG1' ' CD1' ' A' ' 831' ' ' TYR . 0.8 OUTLIER -108.9 138.98 33.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 62.2 109.292 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . . . . . . . . . 5.5 mt -84.31 83.14 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 74.14 109.323 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 14.6 mm-40 70.0 38.11 1.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 64.2 110.286 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . 0.408 ' HG3' ' N ' ' A' ' 915' ' ' LYS . 9.6 mt-10 47.12 36.72 4.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 74.12 110.33 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 17.8 t -114.44 -38.96 3.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 74.22 108.318 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.655 ' CE1' ' CG2' ' A' ' 886' ' ' VAL . 0.8 OUTLIER -137.11 136.96 38.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.15 . . . . 72.0 109.574 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . 0.601 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 32.2 m-85 -92.4 135.84 33.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 74.22 110.98 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 832' ' ' THR . . . . . 0.588 ' OG1' ' CE1' ' A' ' 830' ' ' HIS . 36.1 m -144.28 161.86 37.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 75.24 110.378 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . . . . . . . . . 85.9 t -135.04 138.73 48.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 71.13 109.292 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.545 HD22 ' CE2' ' A' ' 918' ' ' PHE . 2.6 mp -111.44 171.29 7.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 62.42 109.313 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 111.86 114.28 3.38 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.489 1.118 . . . . 70.23 111.02 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -52.73 -28.85 23.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 0.763 . . . . 73.42 109.316 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -50.55 -41.53 54.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 72.42 109.312 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . 0.52 ' CD1' ' C ' ' A' ' 838' ' ' PHE . 0.5 OUTLIER -81.76 -21.43 37.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 74.42 111.042 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . 0.465 ' O ' ' CD1' ' A' ' 842' ' ' PHE . 34.1 mttm -63.94 -41.96 97.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 74.24 109.288 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 -83.14 -7.8 59.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 72.04 110.312 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 51.5 m -79.42 -23.45 43.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 74.42 108.297 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.567 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.9 p90 -119.2 -169.93 1.83 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.143 . . . . 74.34 111.021 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.567 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 4.0 m -149.46 151.53 12.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 72.1 109.279 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.6 p -105.97 134.62 48.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 73.02 110.01 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . 0.555 ' CG ' ' CE1' ' A' ' 863' ' ' PHE . 20.0 mmm180 -107.03 150.93 40.44 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 72.23 110.284 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.36 1.165 0 O-C-N 124.499 1.789 . . . . 73.42 111.026 179.956 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 4.1 m-30 . . . . . 0 N--CA 1.453 -0.296 0 CA-C-O 120.523 0.201 . . . . 72.41 110.999 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -124.65 122.11 36.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.473 1.108 . . . . 74.55 110.299 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 17.9 mtmt -98.01 97.54 9.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 75.22 109.3 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 26.3 ttt180 -81.46 5.44 17.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 75.21 110.236 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -175.1 159.62 2.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 74.02 109.287 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . 0.447 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 0.1 OUTLIER -105.16 164.64 11.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 63.31 109.288 -179.993 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.511 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -143.11 139.46 27.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 73.45 109.309 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . 0.555 ' CE1' ' CG ' ' A' ' 845' ' ' ARG . 3.4 m-85 -141.02 177.56 7.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.089 . . . . 75.23 111.013 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . 0.413 ' HB2' ' NE1' ' A' ' 873' ' ' TRP . 4.8 t -75.3 144.7 42.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 74.3 108.291 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -84.95 -14.02 48.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 74.33 109.281 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . 0.404 ' NE ' ' HA ' ' A' ' 866' ' ' ARG . 2.4 mmp_? -54.45 170.24 0.16 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.115 . . . . 73.31 110.298 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 13.2 tm0? -46.25 -56.4 5.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 63.21 110.299 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -40.63 133.73 1.94 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 70.34 109.324 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 5.9 t -103.19 -29.55 11.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.142 . . . . 72.11 108.322 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 29.4 p -91.42 34.61 0.95 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 74.45 110.005 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . 0.564 ' CD2' ' HG3' ' A' ' 812' ' ' LYS . 5.5 t-160 -114.18 101.85 9.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 72.14 109.593 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 5.0 p-10 -103.88 132.27 50.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 75.15 109.273 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.563 ' CH2' ' HA ' ' A' ' 817' ' ' ALA . 22.5 m0 -90.71 -55.76 3.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 73.35 108.013 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -158.6 -135.36 1.86 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.443 1.089 . . . . 70.54 111.032 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . 0.454 HD12 ' CG1' ' A' ' 877' ' ' VAL . 1.2 pp -143.73 173.72 5.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 0.778 . . . . 63.44 109.32 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.459 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -114.29 112.93 23.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 74.45 109.633 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . 0.454 ' CG1' HD12 ' A' ' 875' ' ' ILE . 1.4 m -120.25 -175.81 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 74.25 109.27 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . 0.407 ' N ' HG23 ' A' ' 877' ' ' VAL . 18.1 tttp -144.38 144.77 31.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 74.22 109.259 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.43 ' CD2' HG21 ' A' ' 881' ' ' THR . 4.4 t80 -145.21 163.02 35.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.563 1.165 . . . . 75.33 110.988 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . 0.426 ' C ' ' O ' ' A' ' 879' ' ' TYR . 70.6 mmtt -37.76 -66.56 0.24 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.564 1.165 . . . . 74.41 109.307 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 881' ' ' THR . . . . . 0.43 HG21 ' CD2' ' A' ' 879' ' ' TYR . 0.1 OUTLIER -37.99 -78.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 64.23 110.387 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . 0.562 ' CZ ' ' HB3' ' A' ' 920' ' ' PRO . 24.6 m-85 -151.3 173.95 13.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.462 1.101 . . . . 74.22 111.038 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -98.13 99.4 10.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 75.45 110.336 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . 0.406 HG22 ' CZ ' ' A' ' 918' ' ' PHE . 1.3 pp -137.61 161.01 62.83 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 74.52 109.33 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . 0.401 ' CB ' ' O ' ' A' ' 875' ' ' ILE . 18.3 Cg_endo -74.99 165.43 31.35 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.444 1.76 . . . . 64.52 110.998 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . 0.655 ' CG2' ' CE1' ' A' ' 830' ' ' HIS . 88.0 t -125.66 147.79 30.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 71.24 109.297 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . 0.558 HG21 ' CE2' ' A' ' 892' ' ' PHE . 10.8 mt -133.54 161.82 40.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.459 1.099 . . . . 72.12 109.291 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 25.8 mttm -98.75 172.36 7.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.148 . . . . 72.45 109.29 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . 0.561 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 2.2 tp -74.89 -44.79 44.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 75.44 109.244 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . 0.41 ' N ' HG23 ' A' ' 889' ' ' ILE . 0.0 OUTLIER -86.46 8.71 20.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 74.12 110.32 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 11.7 t -70.95 -37.54 72.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 74.41 109.996 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . 0.558 ' CE2' HG21 ' A' ' 887' ' ' ILE . 1.3 p90 -140.45 162.14 36.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 64.33 110.987 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . . . . . . . . . 1.5 m -95.14 167.14 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 74.23 109.3 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . 0.485 ' CG1' ' O ' ' A' ' 894' ' ' VAL . 0.9 OUTLIER -124.32 113.44 36.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 71.41 109.324 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 6.5 tt0 -116.82 122.17 43.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 73.43 110.305 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.462 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -71.07 141.69 50.86 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 75.25 109.31 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.55 -7.28 10.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 71.45 109.288 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -94.67 -10.67 31.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 74.31 109.256 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 2.0 p -137.23 -47.5 0.58 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 75.23 110.43 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 96.34 13.64 47.66 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.543 1.152 . . . . 73.11 111.01 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 17.9 t -84.23 114.82 25.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.508 0.77 . . . . 74.12 109.26 -179.95 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . 0.503 HE22 ' NZ ' ' A' ' 814' ' ' LYS . 0.8 OUTLIER -94.35 145.92 24.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 74.1 110.295 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.4 m -153.32 144.84 23.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 74.11 110.389 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -118.69 116.14 25.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 75.32 109.305 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 5.1 m-30 -63.78 -177.49 0.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 75.15 110.959 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 15.9 m -117.27 -53.76 2.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 74.54 109.992 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . 0.402 ' HD3' ' CZ3' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -128.96 158.57 38.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 75.15 109.279 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.561 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 3.1 m-90 -68.24 -29.93 68.86 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.997 -1.112 . . . . 74.31 107.997 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 5.5 pttp -43.5 -29.62 0.48 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 75.45 109.293 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -97.28 45.65 1.04 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 75.22 109.299 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 908' ' ' TRP . 44.0 p90 -77.46 134.64 38.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 72.14 111.01 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 36.0 m-70 -111.39 14.75 21.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 74.31 109.564 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -106.51 -172.87 2.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 72.35 110.999 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . 0.413 ' O ' ' CG2' ' A' ' 825' ' ' VAL . 8.8 pt-20 -139.26 160.58 39.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 70.13 110.286 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . 0.408 ' N ' ' HG3' ' A' ' 828' ' ' GLU . 0.1 OUTLIER -70.03 125.95 28.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 64.43 109.291 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.468 HG22 ' CD ' ' A' ' 824' ' ' ARG . 24.8 mt -135.2 140.22 34.01 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 75.44 109.313 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.465 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.3 Cg_endo -74.95 125.98 9.7 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.453 1.765 . . . . 72.44 110.995 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.545 ' CE2' HD22 ' A' ' 834' ' ' LEU . 3.8 t80 -62.27 120.38 10.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 75.4 110.969 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 -95.92 128.85 35.89 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 74.32 109.279 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . 0.562 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.0 Cg_endo -75.02 -17.65 19.33 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.504 1.791 . . . . 73.52 110.96 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.52 -23.57 66.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 72.25 109.268 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . 0.458 ' HB2' ' CD2' ' A' ' 834' ' ' LEU . 2.0 mt-10 -89.87 -24.69 21.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.145 . . . . 64.25 110.296 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 923' ' ' MET . . . . . 0.468 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 23.6 mtp -64.37 -43.21 95.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 73.51 110.969 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 3.0 m -161.1 167.11 26.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 71.32 110.014 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . 0.436 ' HA ' ' CE ' ' A' ' 925' ' ' LYS . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 74.51 109.27 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . 0.457 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.0 t-20 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.31 -0.626 . . . . 73.31 109.31 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.462 ' CE ' HG11 ' A' ' 894' ' ' VAL . 17.0 ttpt -125.44 150.73 47.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 64.52 109.301 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.42 ' O ' ' N ' ' A' ' 895' ' ' GLU . 25.3 ttpt -96.78 157.82 15.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 75.12 109.284 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . 0.403 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 6.0 mp -129.75 143.17 50.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 73.52 109.324 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 7.8 mp -124.12 171.31 9.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 73.41 109.28 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.452 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.8 t -104.48 114.64 29.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 72.42 108.298 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.9 -22.23 1.44 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 75.15 110.293 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.549 ' HE2' ' CD2' ' A' ' 871' ' ' HIS . 26.4 mmmt -47.32 -77.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 74.51 109.294 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 9.0 p -118.07 22.96 11.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 73.43 108.288 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.9 mmmm 47.44 70.18 0.44 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 74.51 109.322 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -137.08 147.85 46.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 72.25 109.307 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . . . . . . . . . 1.7 tm? -40.31 137.04 1.12 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 64.42 109.275 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -126.35 -46.69 1.62 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 53.13 109.309 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 3.7 p -172.3 -173.16 1.03 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 63.5 108.317 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 84.4 m-85 -131.24 147.86 52.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 73.32 110.991 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 820' ' ' THR . . . . . 0.473 ' HA ' ' CG1' ' A' ' 823' ' ' VAL . 0.6 OUTLIER -65.01 -21.92 66.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 71.3 110.397 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . 0.42 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -71.57 -6.24 39.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 72.22 109.245 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . 0.419 ' HA ' ' NH2' ' A' ' 824' ' ' ARG . 0.7 OUTLIER -130.77 9.03 4.93 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 44.24 109.294 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . 0.473 ' CG1' ' HA ' ' A' ' 820' ' ' THR . 0.9 OUTLIER -97.72 123.09 49.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.46 1.1 . . . . 74.41 109.303 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . 0.467 ' HG2' ' CG2' ' A' ' 916' ' ' ILE . 4.5 mtm180 -136.54 125.62 24.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 73.44 110.297 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . . . . . . . . . 3.1 m -95.6 153.73 3.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 71.51 109.33 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . 0.59 ' CG2' ' CE1' ' A' ' 879' ' ' TYR . 6.4 mt -97.47 85.89 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 75.52 109.261 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 18.4 mm-40 65.77 25.64 11.36 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 75.34 110.304 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . 0.464 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 18.1 mt-10 63.58 40.55 7.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 73.4 110.31 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 60.5 m -112.39 -37.56 4.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 65.3 108.312 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.582 ' NE2' ' CE2' ' A' ' 856' ' ' PHE . 1.0 OUTLIER -138.14 160.34 39.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 74.44 109.611 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . . . . . . . . . 7.4 m-85 -114.31 103.94 11.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.451 1.094 . . . . 73.31 111.029 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 2.9 m -121.1 161.25 22.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 72.51 110.39 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . 0.448 ' CG2' HG23 ' A' ' 823' ' ' VAL . 74.7 t -135.44 144.47 33.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 73.44 109.313 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.457 HD13 ' CZ ' ' A' ' 824' ' ' ARG . 3.8 mp -107.93 168.42 9.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 72.43 109.267 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 106.73 128.98 6.13 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.516 1.135 . . . . 75.5 111.041 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -58.45 -27.66 64.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 0.746 . . . . 63.43 109.317 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -55.91 -39.82 72.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.13 . . . . 74.31 109.277 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 14.2 t80 -85.95 -14.36 44.91 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 71.11 110.995 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 22.5 mtmt -70.15 -33.03 71.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 74.41 109.315 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -87.69 -7.88 56.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 75.03 110.321 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 3.2 t -78.98 -29.45 43.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 75.2 108.336 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.468 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 1.1 p90 -118.12 -169.96 1.79 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 75.34 111.034 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.468 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 8.0 m -146.38 158.23 11.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 63.02 109.307 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 7.2 p -124.45 114.18 19.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 75.23 110.002 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . 0.57 ' HG3' ' CE1' ' A' ' 863' ' ' PHE . 0.5 OUTLIER -94.32 116.36 66.32 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 74.32 110.249 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.174 0 O-C-N 124.454 1.765 . . . . 73.31 111.022 179.979 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . 0.582 ' CE2' ' NE2' ' A' ' 830' ' ' HIS . 6.5 m-30 . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.507 0.194 . . . . 74.13 111.021 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -128.75 109.83 11.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 74.12 110.281 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . 0.449 ' HG2' ' CG1' ' A' ' 877' ' ' VAL . 5.9 mtmm -96.5 112.7 24.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 74.33 109.332 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 40.7 mtp180 -104.91 13.29 31.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 73.33 110.311 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -173.01 148.21 1.71 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 72.13 109.304 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -106.41 134.46 49.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 70.31 109.248 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.474 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.1 pp -105.56 149.39 9.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 72.25 109.289 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . 0.57 ' CE1' ' HG3' ' A' ' 845' ' ' ARG . 32.9 m-85 -145.51 177.61 8.73 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 74.32 111.032 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . 0.587 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 8.3 t -73.73 143.76 45.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.567 1.167 . . . . 74.02 108.315 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -87.63 -20.91 25.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 62.15 109.315 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 3.5 mmp_? -60.54 -177.97 0.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 70.15 110.309 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 21.8 mp0 -44.43 -28.3 0.54 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 73.12 110.313 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . 0.546 ' HB3' ' CD2' ' A' ' 871' ' ' HIS . 33.5 m-80 -82.65 116.67 22.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 73.13 109.353 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 8.7 p -111.28 -46.87 3.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 64.04 108.31 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 2.1 t -63.63 -13.42 42.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 74.41 109.981 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . 0.549 ' CD2' ' HE2' ' A' ' 812' ' ' LYS . 5.8 m-70 -84.88 113.57 21.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 74.11 109.545 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -96.61 134.5 39.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 74.45 109.296 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.587 ' CZ2' ' SG ' ' A' ' 864' ' ' CYS . 36.6 m0 -88.62 -42.25 12.13 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.968 -1.123 . . . . 74.54 107.968 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -161.44 -137.34 2.18 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.489 1.118 . . . . 75.12 111.035 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . 0.421 HD12 ' CG1' ' A' ' 877' ' ' VAL . 1.4 pp -140.07 171.98 12.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.443 0.731 . . . . 75.22 109.329 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.47 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.6 t60 -109.39 117.55 34.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 71.41 109.621 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . 0.449 ' CG1' ' HG2' ' A' ' 858' ' ' LYS . 1.2 m -142.84 173.48 6.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 74.13 109.315 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 14.7 tttt -119.74 135.93 54.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 75.2 109.323 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.59 ' CE1' ' CG2' ' A' ' 826' ' ' ILE . 28.7 t80 -150.69 146.34 26.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.465 1.103 . . . . 73.04 111.0 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . 0.556 ' HG2' ' CD1' ' A' ' 879' ' ' TYR . 64.4 mmtt 53.65 46.74 25.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 74.05 109.29 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 881' ' ' THR . . . . . 0.473 ' O ' ' CG2' ' A' ' 881' ' ' THR . 0.6 OUTLIER 50.89 22.4 1.16 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 74.21 110.388 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . 0.547 ' CG ' ' O ' ' A' ' 880' ' ' LYS . 15.6 m-85 -122.1 144.54 48.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 72.44 111.006 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 7.2 tp10 -106.07 108.95 20.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 74.52 110.305 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . . . . . . . . . 1.3 pp -159.06 152.23 18.59 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 71.13 109.303 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 147.66 34.21 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.526 1.803 . . . . 71.32 110.991 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . . . . . . . . . 5.9 t -100.54 141.95 16.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 72.31 109.324 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 2.6 mm -133.97 -179.22 3.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 75.23 109.267 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 19.2 pttt -126.46 -172.77 2.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 75.12 109.291 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . 0.435 ' CD1' ' CB ' ' A' ' 905' ' ' TYR . 1.2 tt -85.05 -36.46 11.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 75.0 109.294 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 12.5 pt-20 -90.55 34.74 0.88 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 73.53 110.304 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -104.05 -33.0 8.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 73.34 109.991 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -146.49 165.03 30.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 73.21 111.001 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -95.09 165.23 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 73.11 109.324 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . 0.462 HG11 ' CE ' ' A' ' 806' ' ' LYS . 0.9 OUTLIER -121.12 108.23 22.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.528 1.143 . . . . 63.31 109.287 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . 0.452 ' CG ' ' HB3' ' A' ' 902' ' ' GLN . 23.7 tt0 -111.12 119.59 39.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 64.4 110.27 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.456 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -74.25 140.73 45.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 70.33 109.299 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.08 -5.2 10.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 74.04 109.256 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -95.75 -20.29 18.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 72.22 109.302 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 2.2 p -126.41 -44.61 1.7 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 72.21 110.393 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.456 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 93.0 16.27 48.48 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.501 1.126 . . . . 71.52 111.003 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 5.4 t -89.73 116.85 31.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.775 . . . . 73.53 109.333 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . 0.452 ' HB3' ' CG ' ' A' ' 895' ' ' GLU . 0.7 OUTLIER -101.48 148.18 25.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 73.3 110.27 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 17.3 m -153.82 159.88 42.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 73.54 110.412 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -132.02 112.07 12.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 73.4 109.294 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . 0.435 ' CB ' ' CD1' ' A' ' 889' ' ' ILE . 60.3 m-85 -69.19 175.65 3.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 63.11 111.02 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 1.6 p -110.79 -58.62 2.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 74.03 109.982 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.15 169.25 9.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 63.13 109.285 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.577 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 3.3 m-90 -68.07 -10.24 52.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.127 . . . . 74.25 108.003 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . 0.422 ' N ' ' HD2' ' A' ' 909' ' ' LYS . 7.3 mmmm -75.7 -37.67 59.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.122 . . . . 65.34 109.323 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -75.66 -2.8 31.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 73.44 109.362 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . 0.577 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -63.48 155.49 29.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 71.42 110.96 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 8.1 m-70 -133.0 13.02 4.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 64.54 109.623 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 91.5 m-85 -80.88 -172.08 3.51 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.542 1.151 . . . . 72.31 110.998 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -139.35 157.69 45.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 72.44 110.343 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . 0.464 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 0.4 OUTLIER -75.05 125.52 29.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 73.23 109.325 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.478 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 25.7 mt -134.04 140.51 36.46 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 74.21 109.316 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.478 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.01 124.73 8.84 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.498 1.788 . . . . 74.15 110.976 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.444 ' CE1' HD21 ' A' ' 834' ' ' LEU . 6.2 t80 -79.46 95.46 5.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.13 . . . . 71.32 110.98 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -75.75 136.67 70.41 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.14 . . . . 73.44 109.3 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . 0.5 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.02 -11.58 21.45 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.473 1.775 . . . . 73.31 110.977 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -74.52 -27.22 60.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 70.34 109.315 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -79.89 -52.43 7.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.429 1.081 . . . . 75.42 110.302 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 923' ' ' MET . . . . . 0.471 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 18.7 ttm -38.36 -52.87 1.53 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 73.03 111.045 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.0 m -159.59 162.18 35.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 70.35 109.99 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 2.4 tppp? . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 70.45 109.248 -179.969 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . 0.481 ' ND2' ' CB ' ' A' ' 821' ' ' ALA . 2.3 t-20 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.28 -0.637 . . . . 74.24 109.28 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.471 ' CE ' HG11 ' A' ' 894' ' ' VAL . 12.6 ttpt -133.56 152.82 51.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.105 . . . . 73.41 109.274 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 895' ' ' GLU . 28.4 ttpt -97.12 160.64 14.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 75.33 109.276 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . 0.421 ' N ' ' CG ' ' A' ' 807' ' ' LYS . 6.4 mp -127.72 149.67 50.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.095 . . . . 64.53 109.323 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . 0.426 ' HB2' ' CG2' ' A' ' 893' ' ' VAL . 5.6 mp -126.74 166.64 17.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.111 . . . . 73.23 109.262 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.5 OUTLIER -104.09 109.9 21.87 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 1.127 . . . . 74.34 108.324 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.41 -26.06 0.31 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.43 1.081 . . . . 74.34 110.26 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.487 ' NZ ' ' NE2' ' A' ' 871' ' ' HIS . 0.4 OUTLIER -44.11 -78.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 75.0 109.305 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 44.4 t -115.27 20.54 14.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 54.24 108.28 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 810' ' ' CYS . 5.5 mmmm 48.68 66.14 1.16 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 75.11 109.29 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -134.43 146.3 49.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.548 1.155 . . . . 74.31 109.289 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . 0.413 ' CD2' ' HG3' ' A' ' 807' ' ' LYS . 1.3 tm? -40.32 137.92 0.98 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 63.13 109.282 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -124.75 -44.54 1.95 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 74.14 109.294 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 6.2 p -172.7 -172.68 0.91 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 71.0 108.28 -179.933 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 97.4 m-85 -129.77 144.61 51.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 74.34 110.999 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 820' ' ' THR . . . . . 0.468 ' OG1' ' CE1' ' A' ' 913' ' ' PHE . 0.6 OUTLIER -65.22 -22.72 66.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 74.51 110.379 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . 0.481 ' CB ' ' ND2' ' A' ' 805' ' ' ASN . . . -60.75 -16.81 44.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 75.34 109.257 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 29.2 m-20 -111.1 -29.37 7.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 75.31 109.293 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . 0.542 ' CG2' ' CG1' ' A' ' 833' ' ' VAL . 11.6 t -72.81 108.85 4.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 61.54 109.267 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -125.64 128.87 48.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 75.51 110.296 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . . . . . . . . . 5.2 m -75.92 140.46 17.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 70.11 109.282 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . 0.456 ' CG2' ' O ' ' A' ' 826' ' ' ILE . 2.8 mt -82.42 82.96 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 73.52 109.318 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 10.7 mt-10 55.95 26.75 10.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.142 . . . . 73.41 110.277 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . 0.419 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 29.1 mt-10 75.27 50.66 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 74.51 110.334 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 28.1 t -116.99 -42.62 2.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 75.33 108.307 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.638 ' CG ' ' CG1' ' A' ' 886' ' ' VAL . 0.2 OUTLIER -166.88 164.28 16.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 75.15 109.595 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . 0.462 ' C ' ' CG2' ' A' ' 832' ' ' THR . 12.8 m-85 -93.77 124.96 38.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 74.15 110.993 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 832' ' ' THR . . . . . 0.462 ' CG2' ' C ' ' A' ' 831' ' ' TYR . 7.2 p -151.32 136.76 17.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 63.32 110.415 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . 0.542 ' CG1' ' CG2' ' A' ' 823' ' ' VAL . 0.8 OUTLIER -103.63 172.55 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 71.44 109.302 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.687 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 1.8 mt -122.68 -178.44 3.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 73.34 109.329 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . 0.592 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 79.36 134.23 1.04 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.5 1.125 . . . . 73.25 110.969 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . 0.409 ' CB ' ' HE3' ' A' ' 839' ' ' LYS . 2.1 m-20 -71.3 -11.96 61.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 0.784 . . . . 73.14 109.284 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -48.45 -39.76 23.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 72.34 109.31 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . 0.595 ' CD1' ' C ' ' A' ' 838' ' ' PHE . 0.8 OUTLIER -86.46 -23.81 25.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 71.23 110.967 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . 0.557 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 3.8 mtmp? -61.58 -17.86 56.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 73.21 109.316 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.6 pt-20 -100.59 -7.77 23.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 65.02 110.282 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 5.6 m -93.18 -15.75 25.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 75.31 108.312 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.557 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.3 OUTLIER -122.92 -170.37 2.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 75.21 111.023 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.498 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 2.8 m -147.43 166.02 5.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 74.11 109.295 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.9 p -144.21 138.71 28.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 73.34 109.964 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 14.9 mmm-85 -121.43 125.96 26.67 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.437 1.086 . . . . 73.55 110.305 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.141 0 O-C-N 124.488 1.783 . . . . 71.04 110.986 -179.969 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 CA-C-O 120.475 0.179 . . . . 72.13 111.01 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 10.4 mt-10 -90.04 104.18 16.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 63.23 110.312 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 10.0 pttp -111.15 133.25 53.66 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 63.51 109.311 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 6.9 tpp85 -132.32 14.9 4.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 75.33 110.27 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -176.49 164.45 2.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 73.42 109.334 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 3.2 mptt -109.87 170.0 8.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 72.21 109.331 -179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.466 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 0.9 OUTLIER -142.89 145.82 22.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 75.31 109.308 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . 0.467 ' HB2' ' CG2' ' A' ' 843' ' ' VAL . 19.8 m-85 -145.84 167.94 22.02 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 72.14 110.967 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . 0.588 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 5.8 t -66.94 139.83 57.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 72.23 108.282 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . 0.468 ' HB1' ' CA ' ' A' ' 842' ' ' PHE . . . -87.15 -15.62 37.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 54.13 109.302 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 12.8 mmm180 -57.28 -175.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 73.02 110.334 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 16.7 tp60 -54.19 -24.41 18.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 75.33 110.323 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 9.6 m120 -96.03 104.72 16.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 73.12 109.288 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 1.9 t -107.84 -21.85 12.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 71.03 108.325 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 9.3 t -68.27 -8.67 41.44 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.485 1.116 . . . . 74.53 109.992 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . 0.487 ' NE2' ' NZ ' ' A' ' 812' ' ' LYS . 43.6 t60 -91.78 134.88 34.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 72.11 109.586 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . 0.413 ' OD2' ' N ' ' A' ' 872' ' ' ASP . 0.5 OUTLIER -103.93 111.47 24.02 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 74.34 109.266 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.588 ' CZ2' ' SG ' ' A' ' 864' ' ' CYS . 13.2 m0 -68.6 -67.24 0.48 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 75.15 108.033 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -146.47 -130.42 2.12 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.5 1.125 . . . . 73.21 111.038 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . 0.448 ' CD1' HG12 ' A' ' 877' ' ' VAL . 1.9 pp -147.82 154.69 10.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 0.763 . . . . 75.2 109.326 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.466 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.7 t60 -91.35 115.97 28.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 75.51 109.629 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . 0.507 ' CG2' ' CG2' ' A' ' 886' ' ' VAL . 26.5 m -121.88 155.89 26.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 73.23 109.316 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . 0.467 ' HD2' ' CB ' ' A' ' 883' ' ' GLU . 8.1 tttm -156.01 144.96 20.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 74.24 109.319 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.608 ' CD1' ' N ' ' A' ' 879' ' ' TYR . 0.5 OUTLIER -145.65 164.61 31.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 75.42 111.0 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . 0.429 ' O ' ' C ' ' A' ' 881' ' ' THR . 2.0 mptm? -39.17 -63.01 0.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 74.23 109.27 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 881' ' ' THR . . . . . 0.52 ' HB ' ' CD2' ' A' ' 879' ' ' TYR . 1.3 m -36.66 -74.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 74.44 110.388 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . 0.463 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 26.1 m-85 -143.58 173.21 11.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 73.35 110.975 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . 0.505 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 5.9 pt-20 -128.91 109.7 11.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 65.13 110.265 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . 0.573 HG12 ' CZ ' ' A' ' 918' ' ' PHE . 0.3 OUTLIER -159.35 160.6 28.29 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 74.34 109.303 179.937 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 134.81 18.15 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.528 1.804 . . . . 74.41 110.984 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . 0.638 ' CG1' ' CG ' ' A' ' 830' ' ' HIS . 84.7 t -111.83 109.32 28.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 74.12 109.295 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . 0.459 HG23 ' CB ' ' A' ' 891' ' ' SER . 1.5 mt -104.84 -176.31 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 72.55 109.326 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . 0.436 ' CD ' ' HG3' ' A' ' 890' ' ' GLU . 8.0 ptpt -106.53 -177.89 3.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 75.03 109.255 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . 0.488 HG22 ' CD1' ' A' ' 908' ' ' TRP . 11.6 tt -87.78 -28.55 5.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.527 1.142 . . . . 75.41 109.279 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . 0.436 ' HG3' ' CD ' ' A' ' 888' ' ' LYS . 6.7 pt-20 -90.74 32.94 0.94 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 73.43 110.287 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 891' ' ' SER . . . . . 0.459 ' CB ' HG23 ' A' ' 887' ' ' ILE . 1.9 m -102.78 -24.0 13.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 71.45 110.001 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . 0.407 ' CD1' HD21 ' A' ' 808' ' ' LEU . 1.4 p90 -157.94 169.93 23.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 75.34 111.023 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . 0.464 HG12 ' CD2' ' A' ' 904' ' ' LEU . 1.2 m -95.89 166.59 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 73.43 109.264 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . 0.471 HG11 ' CE ' ' A' ' 806' ' ' LYS . 1.3 t -126.06 110.79 24.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 75.22 109.31 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 807' ' ' LYS . 15.4 tt0 -114.2 121.71 44.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 64.22 110.284 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -69.96 143.55 52.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 74.54 109.27 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -87.85 -8.14 10.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 65.13 109.301 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -100.75 -14.69 17.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 64.21 109.303 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 13.4 p -126.45 -47.5 1.58 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 72.44 110.388 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.454 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 90.6 13.56 59.51 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.455 1.097 . . . . 74.02 111.016 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 20.3 t -84.32 108.33 16.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.486 0.756 . . . . 74.43 109.316 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 11.2 pt20 -91.85 137.0 32.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 74.05 110.327 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 21.6 m -140.32 154.28 46.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 71.01 110.41 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . 0.464 ' CD2' HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -133.59 113.49 12.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 74.25 109.274 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 90.6 m-85 -82.18 -170.42 2.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 75.31 110.964 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 77.8 p -122.81 -52.24 1.9 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.515 1.134 . . . . 75.24 109.984 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . 0.468 ' CG ' ' HG3' ' A' ' 909' ' ' LYS . 0.1 OUTLIER -121.5 161.68 21.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.168 . . . . 73.45 109.315 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.488 ' CD1' HG22 ' A' ' 889' ' ' ILE . 0.1 OUTLIER -71.53 -20.72 62.0 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.955 -1.128 . . . . 75.22 107.955 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . 0.468 ' HG3' ' CG ' ' A' ' 907' ' ' LYS . 5.4 mtpt -48.04 -26.86 1.98 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 74.35 109.284 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -90.7 37.86 0.93 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 72.41 109.304 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . 0.593 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 23.3 p90 -74.72 132.24 41.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.11 . . . . 75.4 110.991 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 33.6 m80 -125.69 3.43 7.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 71.41 109.592 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . 0.468 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 0.5 OUTLIER -81.34 -165.61 0.98 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 70.03 110.984 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 -133.82 149.68 51.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.102 . . . . 72.51 110.309 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . 0.419 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 4.9 ptpp? -64.48 124.06 20.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 64.02 109.273 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.47 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 36.2 mt -133.08 141.29 40.31 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 73.11 109.316 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.47 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.4 Cg_endo -74.98 141.1 26.29 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.494 1.786 . . . . 74.05 111.007 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.687 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 26.3 t80 -85.6 111.8 20.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.455 1.097 . . . . 73.41 110.972 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -83.32 125.21 74.83 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.488 1.118 . . . . 74.25 109.26 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . 0.463 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -75.03 -12.05 21.44 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.498 1.789 . . . . 71.42 110.997 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -72.49 -26.3 61.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.09 . . . . 65.41 109.322 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . 0.462 ' CB ' HD11 ' A' ' 834' ' ' LEU . 0.7 OUTLIER -81.8 -50.95 8.64 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 73.34 110.325 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 923' ' ' MET . . . . . . . . . . . . . 25.4 ttm -38.73 -55.57 1.46 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.56 1.162 . . . . 75.34 111.008 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 5.0 p -84.18 172.16 12.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 75.01 109.933 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 28.9 ttmt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 74.51 109.333 -179.997 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . 0.461 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.7 t-20 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.27 -0.641 . . . . 72.21 109.27 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.467 ' CE ' HG12 ' A' ' 894' ' ' VAL . 15.2 ttpt -141.81 152.83 44.07 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.508 1.13 . . . . 75.45 109.289 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 895' ' ' GLU . 18.7 ttpt -96.56 149.46 21.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 75.11 109.309 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . 0.443 HD21 ' CD1' ' A' ' 892' ' ' PHE . 6.5 mp -123.86 143.11 50.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 74.23 109.279 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 6.5 mp -121.61 170.67 9.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 72.02 109.292 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.455 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.8 t -104.66 112.69 25.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 73.14 108.302 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -48.22 -23.35 0.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 75.31 110.313 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.525 ' HG3' ' CE1' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -45.78 -77.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 75.14 109.352 179.948 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 4.0 t -119.16 22.2 11.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 64.3 108.267 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.3 mmmm 50.03 69.58 0.6 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 74.13 109.305 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . 0.401 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -136.82 144.6 43.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 64.54 109.312 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . 0.436 ' C ' ' CD1' ' A' ' 816' ' ' LEU . 1.5 tm? -39.88 137.46 0.93 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 71.24 109.345 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . 0.466 ' HA ' ' CH2' ' A' ' 873' ' ' TRP . . . -124.92 -48.9 1.74 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.503 1.127 . . . . 72.25 109.284 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.8 p -167.67 -173.33 2.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 44.31 108.288 -179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 81.5 m-85 -131.32 146.87 52.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 71.32 110.989 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 820' ' ' THR . . . . . 0.468 ' HA ' ' CG1' ' A' ' 823' ' ' VAL . 0.7 OUTLIER -63.79 -23.95 67.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 74.24 110.396 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . 0.421 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -76.05 -7.69 55.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.426 1.079 . . . . 75.21 109.268 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -122.32 -2.53 9.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 70.32 109.299 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . 0.468 ' CG1' ' HA ' ' A' ' 820' ' ' THR . 0.5 OUTLIER -93.81 126.68 46.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 72.01 109.282 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 9.8 mtt180 -142.82 119.93 11.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 73.12 110.266 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . 0.483 ' HB ' ' CD1' ' A' ' 831' ' ' TYR . 10.0 p -80.16 156.22 4.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 71.43 109.278 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . . . . . . . . . 7.1 mt -103.96 80.33 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 73.1 109.313 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 62.29 47.7 5.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 73.12 110.329 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 9.4 mt-10 49.09 34.77 6.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 72.31 110.296 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . 0.544 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 61.2 m -102.18 -42.56 6.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 71.23 108.32 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.544 ' CG ' ' O ' ' A' ' 829' ' ' CYS . 17.9 m170 -165.88 137.05 3.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 63.24 109.585 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . 0.483 ' CD1' ' HB ' ' A' ' 825' ' ' VAL . 23.1 m-85 -85.71 130.67 34.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 73.01 111.021 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 7.2 p -130.25 167.05 19.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.089 . . . . 73.33 110.39 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . 0.419 HG23 ' CG2' ' A' ' 823' ' ' VAL . 9.1 t -131.88 143.31 40.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 73.15 109.285 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.523 HD22 ' CE2' ' A' ' 918' ' ' PHE . 3.2 mp -110.72 -179.71 3.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 75.3 109.317 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 98.23 113.93 3.31 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.517 1.136 . . . . 54.4 111.016 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -64.7 -15.66 61.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 0.776 . . . . 74.44 109.267 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -59.51 -42.07 91.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 75.43 109.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . 0.488 ' N ' ' CD1' ' A' ' 838' ' ' PHE . 2.3 m-30 -86.4 -11.8 50.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 75.44 111.0 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . 0.517 ' O ' ' CD1' ' A' ' 842' ' ' PHE . 52.2 mttt -66.02 -29.14 69.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 75.02 109.298 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -90.77 -14.05 32.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 75.01 110.33 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 35.9 m -73.77 -22.04 59.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 74.2 108.291 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.517 ' CD1' ' O ' ' A' ' 839' ' ' LYS . 1.6 p90 -118.16 -169.85 1.77 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 70.33 111.015 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.479 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 2.7 m -149.64 164.73 3.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 63.5 109.302 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.4 t -139.72 127.7 22.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 53.34 110.015 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 4.7 mmt180 -104.87 154.85 38.32 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 75.33 110.27 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.165 0 O-C-N 124.516 1.798 . . . . 74.25 111.013 179.986 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 9.4 m-30 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.525 0.203 . . . . 71.41 110.98 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -128.49 112.35 14.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 72.12 110.246 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . 0.526 ' H ' ' NZ ' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -66.65 146.12 54.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 74.53 109.297 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 36.9 mtp180 -123.76 18.98 9.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.15 . . . . 65.33 110.225 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -168.34 136.77 2.26 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.109 . . . . 75.33 109.287 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 8.9 mptt -96.67 110.12 22.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 73.2 109.287 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.467 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.2 pp -89.49 135.82 25.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 73.05 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 78.5 m-85 -127.99 175.62 8.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 74.3 111.022 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 14.0 p -76.25 141.08 41.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 73.41 108.328 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -81.02 -15.42 56.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 65.11 109.336 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 19.1 mmm180 -54.0 -175.28 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 71.24 110.279 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 47.1 mt-30 -59.33 -60.29 4.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 71.01 110.279 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 6.2 t-20 -46.18 134.77 8.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.122 . . . . 74.22 109.306 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 51.2 m -108.25 -20.93 12.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 74.45 108.299 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 1.9 p -91.3 24.66 2.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.122 . . . . 63.21 109.991 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . 0.666 ' CE1' ' CD1' ' A' ' 873' ' ' TRP . 0.1 OUTLIER -121.44 104.36 9.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 74.23 109.608 179.952 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -101.67 154.49 18.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 74.24 109.251 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.666 ' CD1' ' CE1' ' A' ' 871' ' ' HIS . 26.6 m0 -99.85 -53.81 3.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 73.02 108.016 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -162.09 -137.27 2.16 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.458 1.099 . . . . 63.3 111.023 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . 0.462 HD12 ' CG1' ' A' ' 877' ' ' VAL . 1.8 pp -142.74 163.41 17.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.491 0.759 . . . . 73.51 109.323 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.467 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 2.2 t60 -103.78 117.85 35.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 75.31 109.583 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . 0.462 ' CG1' HD12 ' A' ' 875' ' ' ILE . 1.2 m -121.2 -175.99 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 74.21 109.294 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 50.5 tttp -137.84 146.81 43.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 74.25 109.31 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.405 ' C ' ' N ' ' A' ' 881' ' ' THR . 5.8 t80 -132.82 149.93 52.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 74.12 110.969 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 25.7 mmtm -42.1 -29.7 0.25 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 73.21 109.254 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 881' ' ' THR . . . . . 0.405 ' N ' ' C ' ' A' ' 879' ' ' TYR . 19.9 m -75.0 -74.96 0.18 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 64.43 110.42 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -148.29 173.6 12.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 73.15 111.05 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 6.3 pt-20 -100.7 117.1 34.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 71.32 110.317 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . 0.434 ' CG2' ' HE1' ' A' ' 923' ' ' MET . 1.4 pp -155.16 157.03 31.73 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 72.22 109.271 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 134.89 18.36 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.539 1.81 . . . . 72.31 111.003 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . 0.514 HG21 ' CG ' ' A' ' 830' ' ' HIS . 0.2 OUTLIER -110.16 141.68 24.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.412 1.07 . . . . 74.31 109.278 -179.954 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 2.2 mt -125.28 179.76 2.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 74.45 109.31 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 49.8 mtmt -98.69 -176.1 3.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 74.11 109.303 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . 0.523 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 3.7 tp -90.22 -35.49 7.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 74.23 109.335 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 2.0 pp20? -98.83 15.45 25.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 70.03 110.322 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 2.8 t -75.87 -37.68 58.68 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 73.32 110.022 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . 0.443 ' CD1' HD21 ' A' ' 808' ' ' LEU . 1.4 p90 -131.04 163.86 26.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 73.45 111.05 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . 0.453 ' CG1' HD23 ' A' ' 904' ' ' LEU . 1.4 m -95.11 169.29 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 73.33 109.348 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . 0.467 HG12 ' CE ' ' A' ' 806' ' ' LYS . 0.5 OUTLIER -126.32 105.98 15.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.519 1.137 . . . . 72.34 109.339 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . 0.434 ' N ' ' O ' ' A' ' 807' ' ' LYS . 11.2 tt0 -110.08 118.94 37.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 64.14 110.306 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.451 ' O ' ' N ' ' A' ' 900' ' ' GLY . 2.2 m-20 -69.92 142.98 52.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 73.21 109.317 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -87.65 -6.45 10.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 72.34 109.301 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -102.45 -13.36 17.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 72.33 109.277 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 9.9 p -129.23 -47.95 1.2 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 65.45 110.407 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.451 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 90.72 18.23 48.84 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.537 1.148 . . . . 33.12 110.99 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 25.0 t -87.95 109.54 19.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 0.772 . . . . 73.51 109.337 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -92.1 143.19 26.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 75.32 110.261 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 68.2 m -153.78 152.04 30.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 71.02 110.375 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . 0.453 HD23 ' CG1' ' A' ' 893' ' ' VAL . 0.2 OUTLIER -125.64 119.41 27.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 75.11 109.308 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 10.5 m-30 -74.14 -170.25 0.92 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 74.25 110.991 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 37.6 m -128.36 -44.43 1.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 75.35 110.051 179.94 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 2.5 tppt? -132.13 155.63 47.82 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.14 . . . . 75.43 109.304 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.523 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 1.3 m-90 -64.75 -23.4 67.23 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.979 -1.119 . . . . 73.4 107.979 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 16.7 pttp -44.14 -27.4 0.39 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.534 1.146 . . . . 74.15 109.279 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . 0.415 ' N ' ' C ' ' A' ' 908' ' ' TRP . 46.9 m-20 -97.97 44.54 1.04 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 73.3 109.301 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . 0.461 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 50.7 p90 -77.84 130.55 36.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 70.14 110.954 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . 0.455 ' CG ' ' O ' ' A' ' 912' ' ' HIS . 71.7 t60 -116.59 21.18 13.64 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.423 1.077 . . . . 74.33 109.583 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 23.3 m-85 -123.32 -171.46 2.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 73.51 111.011 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 8.7 pt-20 -132.05 149.26 52.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 71.23 110.278 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . 0.479 ' CD ' ' O ' ' A' ' 915' ' ' LYS . 0.7 OUTLIER -65.67 119.68 11.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 71.31 109.294 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.469 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 21.5 mt -122.38 142.36 36.91 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 74.31 109.316 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.469 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.2 Cg_endo -74.98 115.85 4.41 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.537 1.809 . . . . 70.45 111.001 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.523 ' CE2' HD22 ' A' ' 834' ' ' LEU . 5.3 t80 -50.21 116.09 1.71 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 64.32 110.965 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -88.08 125.95 62.54 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 74.04 109.256 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -14.68 21.05 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.448 1.762 . . . . 72.34 110.952 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -70.63 -27.2 63.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 73.41 109.274 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -96.63 -21.43 17.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 72.51 110.319 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 923' ' ' MET . . . . . 0.449 ' O ' ' NZ ' ' A' ' 839' ' ' LYS . 2.3 ttt -69.38 -45.14 70.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 74.14 111.006 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 16.5 m -98.09 172.22 7.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 74.12 110.02 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 30.6 ttmt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 73.44 109.279 -179.982 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . 0.474 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 1.5 t-20 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.276 -0.639 . . . . 63.15 109.276 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.474 ' N ' ' ND2' ' A' ' 805' ' ' ASN . 9.7 ttpt -134.38 152.64 51.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 75.14 109.322 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.508 ' HE2' ' CZ ' ' A' ' 819' ' ' TYR . 25.9 ttmt -96.83 161.6 13.78 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.095 . . . . 74.53 109.294 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . 0.41 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 6.1 mp -124.94 158.05 34.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 70.43 109.244 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . 0.423 ' HB2' ' CG2' ' A' ' 893' ' ' VAL . 4.4 mp -134.33 166.52 22.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 70.53 109.224 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.45 ' O ' ' N ' ' A' ' 812' ' ' LYS . 3.4 t -104.43 105.73 15.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 72.44 108.258 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . 0.401 ' HA ' ' NZ ' ' A' ' 814' ' ' LYS . 67.1 ttt180 -39.12 -29.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.452 1.095 . . . . 74.44 110.297 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 810' ' ' CYS . 0.2 OUTLIER -41.38 -78.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 72.04 109.322 179.955 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 96.0 m -117.2 19.81 13.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 75.43 108.307 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.428 ' N ' ' O ' ' A' ' 810' ' ' CYS . 0.0 OUTLIER 50.8 65.25 1.53 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 73.4 109.332 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -128.55 146.45 50.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 72.44 109.237 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . 0.439 ' C ' ' CD1' ' A' ' 816' ' ' LEU . 0.4 OUTLIER -39.88 134.71 1.4 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 70.14 109.337 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -117.36 -48.67 2.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 64.0 109.349 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . 0.441 ' SG ' ' CG1' ' A' ' 833' ' ' VAL . 0.6 OUTLIER -176.13 -167.57 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 75.2 108.255 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . 0.508 ' CZ ' ' HE2' ' A' ' 807' ' ' LYS . 37.7 m-85 -125.49 153.52 43.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.411 1.07 . . . . 72.14 111.039 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 820' ' ' THR . . . . . 0.6 ' OG1' ' CE1' ' A' ' 913' ' ' PHE . 5.0 t -75.49 -18.73 59.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 73.52 110.369 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . 0.41 ' HB3' ' ND2' ' A' ' 805' ' ' ASN . . . -77.38 -0.73 26.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 65.45 109.296 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -125.01 2.11 8.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 72.53 109.296 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . 0.497 ' O ' ' CD ' ' A' ' 824' ' ' ARG . 2.7 p -87.34 129.95 37.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 73.44 109.261 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . 0.497 ' CD ' ' O ' ' A' ' 823' ' ' VAL . 3.5 mmm180 -148.37 118.26 7.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 74.41 110.309 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . 0.544 HG11 ' CD1' ' A' ' 831' ' ' TYR . 4.1 m -78.85 155.58 4.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 75.52 109.27 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . 0.536 HG21 ' CE2' ' A' ' 879' ' ' TYR . 4.9 mt -94.82 82.84 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 72.43 109.272 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 41.5 mm-40 52.29 36.07 18.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 72.42 110.322 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . 0.461 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 11.3 mt-10 67.09 45.66 1.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 71.13 110.312 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . 0.593 ' O ' ' CD2' ' A' ' 830' ' ' HIS . 81.6 m -114.09 -39.67 3.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 74.53 108.331 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.593 ' CD2' ' O ' ' A' ' 829' ' ' CYS . 25.7 m170 -157.72 158.42 35.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 74.14 109.556 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . 0.544 ' CD1' HG11 ' A' ' 825' ' ' VAL . 0.1 OUTLIER -108.34 99.13 8.57 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 70.3 110.989 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 832' ' ' THR . . . . . 0.424 ' CG2' ' O ' ' A' ' 885' ' ' PRO . 2.6 m -114.74 -172.56 2.14 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 74.13 110.391 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . 0.441 ' CG1' ' SG ' ' A' ' 818' ' ' CYS . 3.5 t -138.86 168.35 19.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 74.34 109.282 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.624 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 6.1 mt -128.46 169.18 14.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 65.02 109.279 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . 0.597 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 95.48 132.89 7.15 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.475 1.109 . . . . 72.44 111.016 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 16.0 p-10 -65.31 -11.93 46.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 0.759 . . . . 73.1 109.305 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -52.4 -39.38 60.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 75.33 109.288 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . 0.597 ' CD1' ' C ' ' A' ' 838' ' ' PHE . 0.6 OUTLIER -85.77 -23.78 27.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 75.14 111.031 179.967 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 3.9 mtmp? -61.3 -24.39 66.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 74.54 109.31 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 18.5 pt-20 -100.93 -10.88 20.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 75.51 110.241 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 89.2 m -84.16 -32.55 24.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 74.31 108.297 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.548 ' CZ ' ' HG3' ' A' ' 885' ' ' PRO . 0.1 OUTLIER -121.69 -171.46 2.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 74.22 110.975 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.503 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 5.5 m -148.24 163.87 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 73.21 109.328 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 7.3 p -137.52 127.65 26.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 70.15 110.007 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 5.3 mmm-85 -123.82 148.99 58.24 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 73.3 110.293 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.165 0 O-C-N 124.508 1.794 . . . . 74.14 111.033 179.971 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 . . . . . 0 N--CA 1.454 -0.259 0 CA-C-O 120.544 0.211 . . . . 74.1 110.995 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -134.11 95.35 3.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.086 . . . . 74.54 110.31 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.89 156.94 13.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 73.22 109.333 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 31.9 ttp85 -130.89 6.72 4.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 73.4 110.315 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . 0.48 ' O ' ' CB ' ' A' ' 876' ' ' HIS . . . -173.83 117.59 0.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 71.5 109.314 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 12.4 mptt -67.32 165.69 15.86 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.508 1.13 . . . . 70.43 109.288 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . . . . . . . . . 1.2 pp -127.11 148.22 31.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 71.01 109.295 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . 0.479 ' CE1' ' HB3' ' A' ' 872' ' ' ASP . 26.7 m-85 -149.12 153.73 38.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 75.31 111.029 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . 0.516 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 3.4 t -61.88 128.35 35.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 75.01 108.329 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -68.61 -23.51 64.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 64.53 109.241 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 16.9 mmm180 -52.08 -178.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 74.22 110.283 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 16.5 tm0? -39.75 -44.23 1.53 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.5 1.125 . . . . 72.54 110.332 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . 0.406 ' HB3' ' ND1' ' A' ' 871' ' ' HIS . 69.4 m-80 -80.0 102.68 9.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 65.2 109.308 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 7.6 m -94.98 -19.19 20.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 63.31 108.302 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 77.2 p -94.57 25.67 3.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 72.22 109.966 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . 0.406 ' ND1' ' HB3' ' A' ' 868' ' ' ASN . 7.6 m170 -110.7 97.74 7.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.155 . . . . 74.23 109.578 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . 0.479 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -93.61 129.0 40.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 71.43 109.297 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.565 ' CD1' ' N ' ' A' ' 873' ' ' TRP . 0.0 OUTLIER -120.36 1.66 10.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 74.31 108.015 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . 0.448 ' HA3' ' CD1' ' A' ' 887' ' ' ILE . . . -172.15 -156.97 12.96 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.539 1.149 . . . . 70.13 110.991 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . . . . . . . . . 1.8 pp -148.35 176.5 1.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 72.14 109.325 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.48 ' CB ' ' O ' ' A' ' 860' ' ' ALA . 2.3 t-80 -122.63 105.06 9.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 74.54 109.622 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . 0.414 HG13 ' CG1' ' A' ' 886' ' ' VAL . 1.2 m -109.36 -178.67 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 70.43 109.304 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 30.2 tttt -129.72 146.3 51.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 74.31 109.29 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.536 ' CE2' HG21 ' A' ' 826' ' ' ILE . 4.3 t80 -127.84 157.34 40.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 71.32 110.968 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 28.9 mmtp -47.25 -28.95 2.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 73.43 109.337 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 4.8 m -80.34 -73.03 0.38 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 55.11 110.405 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . 0.518 ' CE2' ' HB3' ' A' ' 920' ' ' PRO . 20.6 m-85 -150.84 172.1 16.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 74.22 110.994 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -102.52 126.17 49.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 74.52 110.286 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . 0.479 HG12 ' CE2' ' A' ' 918' ' ' PHE . 0.9 OUTLIER -156.02 159.54 31.45 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 75.4 109.302 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . 0.548 ' HG3' ' CZ ' ' A' ' 842' ' ' PHE . 18.4 Cg_endo -74.98 115.34 4.26 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.472 1.775 . . . . 71.52 110.986 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . 0.51 HG22 ' CG ' ' A' ' 830' ' ' HIS . 1.5 p -100.92 124.83 54.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 70.24 109.294 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . 0.456 HG22 ' CB ' ' A' ' 891' ' ' SER . 2.1 mm -118.37 178.7 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 75.21 109.284 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . 0.459 ' CG ' ' HB2' ' A' ' 891' ' ' SER . 14.5 ptpt -93.47 179.64 5.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 70.33 109.313 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . 0.502 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -85.05 -40.0 14.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 74.5 109.289 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -89.74 38.8 0.93 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.514 1.134 . . . . 72.33 110.283 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 891' ' ' SER . . . . . 0.459 ' HB2' ' CG ' ' A' ' 888' ' ' LYS . 1.4 t -105.85 -38.23 6.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 72.15 109.968 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -129.56 171.86 12.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.571 1.17 . . . . 72.12 111.006 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . 0.423 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.0 OUTLIER -106.76 169.6 2.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 61.11 109.295 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . 0.472 ' CG1' ' HD2' ' A' ' 806' ' ' LYS . 0.8 OUTLIER -126.15 109.78 22.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 73.34 109.296 179.958 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . 0.441 ' N ' ' O ' ' A' ' 807' ' ' LYS . 38.7 tt0 -113.26 122.19 46.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 74.33 110.281 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.448 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -72.19 143.79 48.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 64.44 109.263 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -88.12 -8.92 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.135 . . . . 73.0 109.266 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -105.85 -5.67 19.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 73.31 109.294 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 3.8 p -134.14 -47.93 0.78 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 73.45 110.352 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 87.94 16.51 59.48 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.493 1.12 . . . . 43.54 111.018 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 40.7 t -82.67 107.12 14.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.469 0.746 . . . . 73.41 109.29 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 7.9 pt20 -92.41 138.2 31.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.148 . . . . 63.51 110.268 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 21.4 m -152.97 158.81 42.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 71.34 110.414 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -130.88 112.29 12.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 64.33 109.294 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . 0.457 ' CD1' ' N ' ' A' ' 905' ' ' TYR . 5.1 m-30 -73.83 -179.26 3.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 72.53 110.994 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 5.2 t -118.82 -38.98 3.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 71.35 110.032 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -124.16 161.1 26.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 73.24 109.316 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.597 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 1.1 m-90 -69.46 -14.67 63.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 74.35 107.969 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.55 -12.2 50.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 73.32 109.288 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 8.0 m-20 -88.15 -10.56 49.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.556 1.16 . . . . 64.0 109.32 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -62.4 156.51 22.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 72.42 111.027 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 12.2 m80 -125.94 36.53 4.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 74.52 109.568 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . 0.6 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 4.5 m-85 -128.05 -169.16 2.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 72.41 110.996 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 14.5 pt-20 -134.62 171.74 13.91 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.128 . . . . 73.24 110.291 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . 0.461 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 1.5 ptmt -72.0 127.76 33.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.127 . . . . 73.02 109.305 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.479 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 9.5 mt -133.52 142.15 42.93 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 75.14 109.27 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.479 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.0 119.47 5.67 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.502 1.79 . . . . 75.02 110.977 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.624 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 3.8 t80 -52.71 94.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.108 . . . . 74.1 110.973 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -66.92 128.19 93.78 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 73.31 109.297 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . 0.518 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -74.95 -11.46 21.57 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.502 1.791 . . . . 73.33 111.028 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -72.35 -28.06 62.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 74.41 109.265 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -81.96 -50.36 9.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 64.34 110.29 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 923' ' ' MET . . . . . 0.44 ' SD ' ' CD1' ' A' ' 882' ' ' PHE . 36.8 ttm -39.51 -47.64 1.9 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 75.34 111.006 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 58.9 m -169.06 164.96 11.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 74.1 110.026 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 11.5 ttmm . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 75.11 109.294 -179.997 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . 0.602 ' ND2' ' H ' ' A' ' 806' ' ' LYS . 2.1 t-20 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.317 -0.623 . . . . 64.44 109.317 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.602 ' H ' ' ND2' ' A' ' 805' ' ' ASN . 1.3 ttpm? -136.22 147.1 47.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 75.13 109.326 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.415 ' N ' ' HG3' ' A' ' 806' ' ' LYS . 22.0 ttmt -96.72 148.47 22.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 74.32 109.314 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . . . . . . . . . 4.8 mp -120.76 147.04 45.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 72.51 109.286 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 4.8 mp -127.79 164.48 22.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 74.31 109.318 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.547 ' SG ' ' CD1' ' A' ' 873' ' ' TRP . 4.8 t -102.28 105.59 16.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 1.169 . . . . 71.22 108.298 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . 0.431 ' O ' ' CD ' ' A' ' 814' ' ' LYS . 47.3 ttt180 -40.1 -28.54 0.06 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 74.31 110.279 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.429 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.0 OUTLIER -42.82 -77.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 75.31 109.33 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 13.8 t -116.72 21.12 13.62 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.494 1.121 . . . . 74.55 108.318 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.7 mmmm 47.05 68.54 0.62 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 73.43 109.321 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -134.77 152.55 51.84 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 75.12 109.287 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . . . . . . . . . 1.4 tm? -40.14 134.83 1.5 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 75.5 109.289 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . 0.53 ' HA ' ' CH2' ' A' ' 873' ' ' TRP . . . -121.54 -49.54 2.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.481 1.113 . . . . 72.35 109.298 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . 0.405 ' SG ' ' CG ' ' A' ' 838' ' ' PHE . 1.0 OUTLIER -175.32 -169.76 0.39 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 72.3 108.29 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 59.9 m-85 -126.36 152.77 45.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 72.44 111.04 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 820' ' ' THR . . . . . 0.422 HG21 ' CE1' ' A' ' 913' ' ' PHE . 0.6 OUTLIER -77.11 -17.72 58.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.135 . . . . 72.44 110.411 179.958 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . 0.424 ' HB3' ' ND2' ' A' ' 805' ' ' ASN . . . -76.85 -3.23 37.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.14 . . . . 74.12 109.301 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -128.63 8.72 5.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 64.12 109.293 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . . . . . . . . . 3.4 p -91.9 130.15 41.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 74.34 109.28 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . 0.451 ' O ' ' CG2' ' A' ' 832' ' ' THR . 0.4 OUTLIER -146.67 120.29 9.16 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 1.105 . . . . 72.42 110.313 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . 0.47 ' CG1' ' HA ' ' A' ' 915' ' ' LYS . 9.8 p -82.98 156.24 3.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 72.4 109.302 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . . . . . . . . . 6.2 mt -103.24 80.33 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 74.14 109.287 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 17.4 mt-10 60.87 47.83 7.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 75.33 110.287 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 50.53 34.36 9.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 75.23 110.26 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . 0.527 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 65.9 m -101.81 -43.56 5.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.123 . . . . 73.14 108.268 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.527 ' CG ' ' O ' ' A' ' 829' ' ' CYS . 19.7 m80 -165.23 137.55 4.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 72.54 109.581 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . . . . . . . . . 12.9 m-85 -86.84 131.13 34.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 74.53 110.978 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 832' ' ' THR . . . . . 0.455 ' OG1' ' N ' ' A' ' 833' ' ' VAL . 0.0 OUTLIER -131.55 171.36 13.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 75.34 110.37 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . 0.455 ' N ' ' OG1' ' A' ' 832' ' ' THR . 44.7 t -123.47 154.25 29.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 73.52 109.313 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.636 ' CD2' ' CE1' ' A' ' 918' ' ' PHE . 9.5 mt -118.92 166.11 13.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 71.24 109.308 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 103.73 129.38 6.58 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.51 1.131 . . . . 72.55 111.014 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . 0.409 ' HA ' ' CG ' ' A' ' 839' ' ' LYS . 19.8 p-10 -74.67 -13.93 60.69 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.509 0.77 . . . . 73.52 109.268 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -59.57 -45.04 92.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 64.12 109.289 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . 0.405 ' CG ' ' SG ' ' A' ' 818' ' ' CYS . 11.5 m-85 -80.78 -18.18 48.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 73.35 111.028 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . 0.409 ' CG ' ' HA ' ' A' ' 836' ' ' ASP . 55.9 mttm -60.75 -30.55 70.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 74.55 109.339 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.8 pt-20 -95.02 -10.25 31.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 74.34 110.275 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 7.6 t -75.5 -22.64 57.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 75.44 108.306 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.563 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.8 p90 -117.95 -169.89 1.77 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 75.14 111.021 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.563 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 9.8 m -152.17 157.33 5.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.132 . . . . 72.45 109.294 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -135.28 129.87 34.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 71.31 110.026 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 12.1 mmm180 -112.64 148.59 39.6 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 74.01 110.294 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.148 0 O-C-N 124.539 1.81 . . . . 60.1 111.023 179.989 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 3.8 m-30 . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.521 0.2 . . . . 70.2 110.987 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 -125.74 140.52 52.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 75.45 110.322 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 24.1 mttp -96.24 142.14 28.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 75.54 109.32 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 4.0 tpt180 -119.34 -6.19 10.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 71.42 110.337 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -171.1 136.47 1.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 72.15 109.314 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -86.77 144.08 27.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 72.22 109.336 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.41 HG21 ' N ' ' A' ' 876' ' ' HIS . 1.0 OUTLIER -113.67 150.99 15.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 73.25 109.25 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 35.0 m-85 -145.11 177.1 9.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 62.03 111.045 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . 0.422 ' SG ' ' CG ' ' A' ' 866' ' ' ARG . 10.5 t -75.4 136.07 40.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 73.52 108.27 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -79.4 -14.9 58.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 74.4 109.289 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . 0.422 ' CG ' ' SG ' ' A' ' 864' ' ' CYS . 39.7 mmm-85 -51.34 -176.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 73.23 110.279 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 8.8 mm-40 -58.89 -21.13 56.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 74.22 110.283 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 10.7 m120 -97.21 134.78 40.07 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.543 1.152 . . . . 73.32 109.298 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 17.3 m -107.22 -25.7 11.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.541 1.151 . . . . 65.23 108.261 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 21.0 p -66.15 -14.83 62.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 73.1 110.011 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 1.7 m-70 -71.25 112.32 7.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 74.43 109.606 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 16.8 p-10 -103.93 130.37 51.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.491 1.119 . . . . 73.31 109.307 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.547 ' CD1' ' SG ' ' A' ' 810' ' ' CYS . 40.0 m0 -101.48 -63.4 1.15 Allowed 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.005 -1.109 . . . . 71.35 108.005 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -144.9 -130.28 2.25 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.503 1.127 . . . . 72.02 111.026 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -164.07 143.52 2.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.547 0.792 . . . . 74.3 109.313 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.41 ' N ' HG21 ' A' ' 862' ' ' ILE . 2.0 t60 -80.77 110.97 16.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 74.04 109.602 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . 0.454 ' CG2' HG22 ' A' ' 886' ' ' VAL . 16.9 m -108.65 -174.95 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 73.35 109.269 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . 0.429 ' NZ ' ' O ' ' A' ' 879' ' ' TYR . 10.7 tptp -139.14 139.74 37.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 73.51 109.271 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.437 ' O ' ' C ' ' A' ' 880' ' ' LYS . 5.0 t80 -149.33 164.86 33.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 74.44 110.982 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . 0.437 ' C ' ' O ' ' A' ' 879' ' ' TYR . 15.4 mmtm -37.08 -65.63 0.29 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 72.13 109.312 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 881' ' ' THR . . . . . 0.444 ' OG1' ' N ' ' A' ' 882' ' ' PHE . 0.1 OUTLIER -41.61 -84.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 65.32 110.37 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . 0.46 ' CG ' ' SD ' ' A' ' 923' ' ' MET . 20.2 m-85 -151.37 174.16 13.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 74.51 110.99 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -92.89 99.33 12.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 72.44 110.27 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -133.38 162.57 56.85 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 72.43 109.339 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 127.29 10.59 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.553 1.817 . . . . 72.12 110.994 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . 0.511 HG12 ' CG ' ' A' ' 830' ' ' HIS . 3.6 t -94.88 124.34 47.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 74.03 109.26 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 2.7 mm -116.16 162.38 14.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 73.54 109.262 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . 0.413 ' CG ' ' HB2' ' A' ' 891' ' ' SER . 41.1 pttt -112.76 179.09 4.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.14 . . . . 73.41 109.291 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . 0.515 HG22 ' CD1' ' A' ' 908' ' ' TRP . 1.7 tp -78.12 -33.6 18.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 72.13 109.301 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -94.36 30.32 1.99 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 75.31 110.293 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 891' ' ' SER . . . . . 0.413 ' HB2' ' CG ' ' A' ' 888' ' ' LYS . 2.9 t -103.33 -34.78 8.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 75.22 110.037 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -136.79 -177.18 4.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 74.24 110.968 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . . . . . . . . . 1.3 m -118.11 164.32 14.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 74.14 109.319 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -123.23 109.77 24.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 74.24 109.272 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -113.56 97.24 6.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 74.41 110.286 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.446 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -46.6 142.65 3.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 61.12 109.263 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -88.14 -11.55 10.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 74.43 109.311 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -96.63 -15.94 21.26 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.42 1.075 . . . . 73.5 109.275 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 6.8 p -123.55 -47.7 1.96 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 73.32 110.411 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.97 14.04 59.83 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.522 1.139 . . . . 75.3 110.989 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 14.7 t -88.09 111.24 21.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.514 0.773 . . . . 75.44 109.27 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 9.1 pt20 -91.0 136.64 32.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.52 1.137 . . . . 74.44 110.267 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.8 m -149.99 144.65 25.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 74.34 110.428 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -123.17 114.71 20.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 73.53 109.241 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . 0.403 ' HB2' ' CG1' ' A' ' 889' ' ' ILE . 17.3 m-85 -70.59 -178.86 1.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 74.45 111.002 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 95.2 p -111.41 -54.84 2.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 72.21 109.977 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . 0.425 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -112.84 154.38 26.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 65.22 109.291 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.515 ' CD1' HG22 ' A' ' 889' ' ' ILE . 2.0 m-90 -66.18 -23.39 66.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 74.43 108.031 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.19 -26.01 0.7 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 63.31 109.324 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . 0.419 ' N ' ' C ' ' A' ' 908' ' ' TRP . 3.6 m-20 -91.94 37.68 0.98 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 75.4 109.282 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . 0.436 ' N ' ' O ' ' A' ' 908' ' ' TRP . 37.8 p90 -62.48 153.73 30.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 74.31 110.98 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . 0.481 ' ND1' ' N ' ' A' ' 912' ' ' HIS . 0.5 OUTLIER -123.11 7.29 9.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 75.34 109.579 -179.965 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . 0.422 ' CE1' HG21 ' A' ' 820' ' ' THR . 2.6 m-85 -135.3 -167.63 2.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 74.33 111.038 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -128.09 173.24 10.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 43.31 110.317 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . 0.502 ' CD ' ' O ' ' A' ' 915' ' ' LYS . 0.0 OUTLIER -74.49 120.35 19.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.147 . . . . 73.22 109.308 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.472 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 6.6 mt -126.12 141.21 39.0 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 75.03 109.24 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.472 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.0 123.83 8.18 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.476 1.777 . . . . 75.42 111.012 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.636 ' CE1' ' CD2' ' A' ' 834' ' ' LEU . 2.4 t80 -52.71 110.13 0.48 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 75.12 111.055 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -74.01 121.15 84.51 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 71.14 109.33 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -14.89 21.03 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.513 1.796 . . . . 73.52 110.958 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -66.5 -24.9 66.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 63.21 109.323 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -83.76 -46.77 11.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 64.45 110.302 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 923' ' ' MET . . . . . 0.46 ' SD ' ' CG ' ' A' ' 882' ' ' PHE . 3.2 mtt -42.18 -53.52 4.01 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.5 1.125 . . . . 73.45 110.953 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 51.6 p -164.83 176.17 8.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 74.01 110.057 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 73.32 109.284 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . . . . . . . . . 2.0 p-10 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.265 -0.643 . . . . 73.54 109.265 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.469 ' HD2' ' CG2' ' A' ' 894' ' ' VAL . 12.2 ttpt -120.67 153.97 36.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 73.14 109.283 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.536 ' HE2' ' CE2' ' A' ' 819' ' ' TYR . 30.7 ttmt -97.08 160.34 14.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.441 1.088 . . . . 73.45 109.35 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . 0.407 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 5.4 mp -130.51 147.63 52.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.112 . . . . 70.04 109.313 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . 0.451 ' HB2' ' CG2' ' A' ' 893' ' ' VAL . 6.4 mp -124.5 169.32 11.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 74.43 109.3 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.535 ' SG ' ' CE2' ' A' ' 873' ' ' TRP . 0.0 OUTLIER -104.47 110.16 22.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 72.24 108.28 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.07 -28.4 0.09 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 75.44 110.338 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.417 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.2 OUTLIER -42.65 -77.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 71.25 109.3 179.956 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 8.5 t -119.55 23.06 11.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 75.43 108.303 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.462 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.2 mmmm 48.56 61.26 3.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 74.42 109.316 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -125.77 145.31 50.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 63.13 109.283 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . 0.435 ' C ' ' CD1' ' A' ' 816' ' ' LEU . 0.7 OUTLIER -40.24 134.21 1.65 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 74.0 109.345 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -122.26 -43.17 2.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 73.13 109.265 -179.937 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 3.4 p -174.52 -173.2 0.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 74.12 108.263 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . 0.536 ' CE2' ' HE2' ' A' ' 807' ' ' LYS . 71.2 m-85 -127.47 157.45 40.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 74.33 111.005 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 820' ' ' THR . . . . . 0.575 ' OG1' ' CE1' ' A' ' 913' ' ' PHE . 0.6 OUTLIER -78.52 -8.69 58.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 73.5 110.428 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -83.04 -11.26 58.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 63.13 109.297 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 20.2 m-20 -113.35 -12.47 13.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 73.23 109.317 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . 0.46 ' CG2' HG11 ' A' ' 833' ' ' VAL . 59.2 t -73.03 132.57 33.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 75.2 109.281 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 47.4 mtt180 -154.42 117.37 4.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 75.23 110.278 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . 0.407 ' CG1' ' HA ' ' A' ' 915' ' ' LYS . 4.3 p -80.59 155.78 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 75.45 109.314 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . 0.488 ' O ' ' CB ' ' A' ' 829' ' ' CYS . 4.6 mt -97.34 80.62 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 73.2 109.288 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 58.0 mm-40 55.08 43.35 29.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.133 . . . . 73.53 110.315 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 19.6 mt-10 66.54 23.85 10.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 75.43 110.336 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . 0.529 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 44.1 t -87.55 -54.0 4.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 74.14 108.364 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.529 ' CG ' ' O ' ' A' ' 829' ' ' CYS . 33.5 m80 -165.1 145.62 7.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 72.2 109.634 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . 0.418 ' OH ' ' CB ' ' A' ' 911' ' ' PHE . 24.1 m-85 -78.57 105.86 10.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 75.14 111.043 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 832' ' ' THR . . . . . 0.412 HG23 ' CD1' ' A' ' 884' ' ' ILE . 38.3 p -125.3 117.89 24.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.161 . . . . 71.22 110.411 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . 0.46 HG11 ' CG2' ' A' ' 823' ' ' VAL . 1.0 OUTLIER -90.17 169.57 1.35 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 72.31 109.28 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.569 ' HG ' ' CZ ' ' A' ' 918' ' ' PHE . 0.0 OUTLIER -133.11 -177.97 4.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 74.31 109.29 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 107.01 138.81 9.05 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.498 1.124 . . . . 75.14 111.048 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -77.28 -16.78 58.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 0.788 . . . . 71.11 109.32 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -65.56 -34.41 78.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 63.21 109.286 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 51.9 t80 -83.4 -21.13 33.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 75.22 110.963 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . 0.423 ' NZ ' ' O ' ' A' ' 923' ' ' MET . 53.3 mttt -60.83 -34.23 74.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 75.32 109.345 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 3.4 pt-20 -87.14 -7.75 57.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 73.11 110.336 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 67.4 m -79.71 -29.27 40.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.58 1.175 . . . . 73.25 108.306 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.467 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.5 p90 -129.84 -170.19 2.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 74.23 110.957 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.467 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 2.0 m -151.61 172.97 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 72.14 109.297 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.0 t -146.18 131.02 18.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 75.43 109.954 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 15.3 mmm-85 -119.84 148.4 46.33 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 71.5 110.281 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.166 0 O-C-N 124.49 1.784 . . . . 72.12 111.008 -179.983 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 . . . . . 0 N--CA 1.453 -0.317 0 CA-C-O 120.489 0.185 . . . . 74.33 111.016 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -113.59 97.5 6.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 64.1 110.334 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 12.9 pttt -82.08 131.52 35.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 74.33 109.275 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 57.1 mtp85 -128.44 18.05 6.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 74.25 110.316 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -164.84 122.28 1.61 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 72.14 109.288 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 1.1 mptm? -77.39 165.56 24.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 74.22 109.273 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.468 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.1 pp -136.09 135.95 49.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 75.11 109.297 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 53.4 m-85 -133.6 175.01 9.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 74.51 110.984 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . 0.502 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 8.8 t -74.86 139.6 43.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 75.04 108.281 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . 0.437 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -77.03 -17.19 58.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 75.55 109.315 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 6.2 mmp_? -55.38 173.99 0.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 75.21 110.319 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 26.8 tt0 -47.28 -34.63 6.87 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.559 1.162 . . . . 72.52 110.288 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . 0.646 ' CB ' ' CD2' ' A' ' 871' ' ' HIS . 35.4 m120 -70.0 130.26 41.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 74.2 109.273 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 9.6 m -107.63 -22.33 12.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 65.34 108.269 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 7.2 t -92.11 32.94 1.1 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 63.52 109.998 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . 0.646 ' CD2' ' CB ' ' A' ' 868' ' ' ASN . 2.0 m-70 -112.14 108.69 18.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 73.3 109.57 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 4.9 p-10 -103.86 121.09 42.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 64.23 109.299 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.535 ' CE2' ' SG ' ' A' ' 810' ' ' CYS . 31.5 m0 -94.95 -31.82 13.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 73.23 107.998 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -172.93 -135.28 1.95 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.499 1.124 . . . . 74.4 111.038 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . . . . . . . . . 1.2 pp -150.84 171.06 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.448 0.734 . . . . 70.42 109.341 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.468 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -109.28 125.75 52.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 71.22 109.569 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . . . . . . . . . 3.0 m -133.65 176.08 9.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 72.45 109.241 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 17.3 tttm -135.68 144.71 46.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 74.34 109.326 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.565 ' CE2' HG23 ' A' ' 881' ' ' THR . 5.7 t80 -136.71 152.29 50.2 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 73.11 110.97 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 5.5 mptp? -40.46 -32.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 72.4 109.27 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 881' ' ' THR . . . . . 0.565 HG23 ' CE2' ' A' ' 879' ' ' TYR . 60.3 p -71.49 -76.01 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 64.11 110.405 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . 0.54 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 63.9 m-85 -150.86 173.71 13.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 75.42 110.95 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -104.16 110.35 22.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 75.45 110.283 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . 0.488 HG12 ' CZ ' ' A' ' 918' ' ' PHE . 0.8 OUTLIER -150.18 163.68 23.5 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 72.11 109.291 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 145.85 32.2 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.49 1.784 . . . . 74.14 111.022 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . 0.467 HG13 ' CG ' ' A' ' 830' ' ' HIS . 78.3 t -112.99 116.09 51.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 65.4 109.285 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 2.2 mt -113.33 173.0 3.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 71.42 109.288 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.74 -175.23 2.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 73.13 109.295 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . . . . . . . . . 7.9 tt -95.47 -17.25 7.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 74.43 109.309 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 2.3 pp20? -105.81 11.51 31.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 74.12 110.299 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 4.2 t -83.34 -39.44 20.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 63.25 109.986 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -131.64 166.93 20.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 75.11 111.012 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . 0.451 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.2 m -97.16 162.67 2.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 74.23 109.34 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . 0.509 ' CG1' ' O ' ' A' ' 894' ' ' VAL . 1.7 p -123.39 110.46 26.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 75.04 109.281 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.6 tt0 -114.73 122.27 45.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 71.01 110.316 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.449 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -72.0 142.76 49.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 75.33 109.276 -179.936 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -87.75 -9.31 10.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 75.32 109.346 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.98 -15.57 19.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 72.0 109.296 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 8.7 p -124.98 -47.75 1.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 75.21 110.411 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 91.02 14.44 57.7 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.544 1.153 . . . . 53.21 110.962 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 5.6 t -89.37 112.24 24.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.509 0.77 . . . . 62.24 109.304 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.3 pt20 -94.67 144.07 25.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 75.12 110.315 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.6 m -152.51 145.09 24.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 73.11 110.39 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -120.71 112.8 19.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 74.04 109.298 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 30.7 m-85 -77.22 172.55 13.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 74.03 111.005 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 77.2 p -115.64 -36.52 4.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 74.43 109.985 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . 0.5 ' HD3' ' CZ3' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -116.79 160.7 20.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 73.41 109.264 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.5 ' CZ3' ' HD3' ' A' ' 907' ' ' LYS . 3.9 m-90 -83.23 -32.8 26.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.137 . . . . 74.43 108.003 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 21.7 pttt -45.31 -27.67 0.7 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 74.23 109.282 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . 0.401 ' N ' ' C ' ' A' ' 908' ' ' TRP . 7.5 t70 -92.55 40.05 1.04 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.463 1.102 . . . . 74.25 109.317 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 908' ' ' TRP . 6.5 p90 -78.76 156.68 28.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 73.35 111.03 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 13.0 t-160 -121.07 12.7 11.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 75.4 109.616 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . 0.575 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 2.5 m-85 -117.02 -174.44 2.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.522 1.139 . . . . 75.33 111.015 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -135.43 166.61 22.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 75.1 110.255 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . 0.407 ' HA ' ' CG1' ' A' ' 825' ' ' VAL . 4.8 ptpp? -66.64 120.9 14.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 74.14 109.256 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.469 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 47.0 mt -131.64 142.33 44.9 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 75.12 109.339 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.469 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.04 125.4 9.27 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.479 1.778 . . . . 73.53 111.01 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.569 ' CZ ' ' HG ' ' A' ' 834' ' ' LEU . 7.5 t80 -64.93 108.83 1.9 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 74.13 111.022 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 21.5 m-20 -80.08 129.99 68.02 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 72.31 109.308 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . 0.54 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -74.99 -17.72 19.33 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.497 1.788 . . . . 75.02 111.009 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.58 -22.03 66.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 74.24 109.325 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . 0.401 ' HB2' ' CB ' ' A' ' 834' ' ' LEU . 1.7 mt-10 -88.31 -37.58 15.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.152 . . . . 73.12 110.273 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 923' ' ' MET . . . . . 0.46 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 34.7 ttm -51.11 -52.0 48.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 74.23 110.987 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 5.1 m -158.43 177.91 10.73 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 74.3 109.982 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.484 1.115 . . . . 74.14 109.287 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . 0.458 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 1.7 t-20 . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.355 -0.609 . . . . 71.21 109.355 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.458 ' N ' ' ND2' ' A' ' 805' ' ' ASN . 15.6 ttpt -124.86 147.36 48.82 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 75.14 109.337 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 895' ' ' GLU . 25.6 ttmt -96.52 153.9 17.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 74.42 109.321 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . 0.406 ' HG ' ' CG1' ' A' ' 894' ' ' VAL . 5.4 mp -122.73 156.4 34.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.1 . . . . 75.33 109.264 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 4.2 mp -134.1 167.99 19.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 74.33 109.287 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.526 ' SG ' ' CG ' ' A' ' 873' ' ' TRP . 0.5 OUTLIER -104.57 107.55 18.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.098 . . . . 71.3 108.32 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . 0.432 ' HA ' ' NZ ' ' A' ' 814' ' ' LYS . 31.3 ttt85 -42.58 -26.44 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 72.43 110.327 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.453 ' CE ' ' HB3' ' A' ' 873' ' ' TRP . 0.0 OUTLIER -44.16 -79.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 73.14 109.315 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 6.4 t -115.14 19.72 15.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 75.15 108.292 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 810' ' ' CYS . 0.0 OUTLIER 50.35 68.47 0.76 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.145 . . . . 75.51 109.334 -179.966 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . 0.408 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -133.43 150.1 51.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 72.25 109.329 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 815' ' ' ALA . 1.6 tm? -39.91 134.44 1.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 73.51 109.266 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -118.2 -48.98 2.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 74.12 109.296 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.8 p -177.34 -173.35 0.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 75.42 108.258 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 58.0 m-85 -121.92 145.4 48.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 74.24 110.97 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 820' ' ' THR . . . . . 0.407 ' HA ' ' CG1' ' A' ' 823' ' ' VAL . 1.1 t -63.03 -24.37 67.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 72.22 110.41 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . 0.408 ' HB3' ' ND2' ' A' ' 805' ' ' ASN . . . -74.99 -3.39 32.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 74.44 109.297 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 72.5 m-20 -127.38 4.57 6.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.447 1.092 . . . . 53.11 109.307 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . 0.455 ' O ' ' CD ' ' A' ' 824' ' ' ARG . 0.9 OUTLIER -100.49 124.16 53.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 74.41 109.29 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . 0.455 ' CD ' ' O ' ' A' ' 823' ' ' VAL . 2.4 mmm-85 -144.6 126.42 15.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 65.53 110.309 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . 0.406 HG13 ' CD1' ' A' ' 831' ' ' TYR . 4.5 m -79.52 146.12 8.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 72.43 109.308 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . 0.508 ' HB ' ' CD2' ' A' ' 830' ' ' HIS . 3.3 mt -91.1 82.89 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 74.23 109.283 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 45.4 mt-10 66.14 35.45 6.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 73.52 110.288 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 53.84 40.81 31.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 74.53 110.311 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 19.5 m -112.06 -36.75 5.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 53.13 108.304 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.508 ' CD2' ' HB ' ' A' ' 826' ' ' ILE . 0.3 OUTLIER -162.72 155.28 19.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 74.12 109.62 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . 0.514 ' CD2' ' CZ2' ' A' ' 908' ' ' TRP . 10.7 m-85 -88.6 130.37 35.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 72.52 110.998 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 832' ' ' THR . . . . . 0.546 ' HB ' ' CE1' ' A' ' 918' ' ' PHE . 3.3 p -138.83 118.77 13.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.45 1.094 . . . . 75.44 110.378 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . . . . . . . . . 21.9 t -99.41 145.55 10.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.105 . . . . 63.34 109.282 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.571 HD23 ' CZ ' ' A' ' 918' ' ' PHE . 0.5 OUTLIER -117.59 165.23 13.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 64.04 109.296 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . 0.59 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 110.86 122.26 4.3 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.522 1.139 . . . . 63.55 111.001 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . 0.463 ' HA ' ' CG ' ' A' ' 839' ' ' LYS . 7.4 p-10 -65.86 -11.8 49.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 0.772 . . . . 73.21 109.346 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -57.12 -47.64 80.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 60.42 109.318 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . 0.59 ' CD2' ' O ' ' A' ' 835' ' ' GLY . 1.4 p90 -82.55 -19.05 39.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 74.24 111.013 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . 0.477 ' HA ' ' CD1' ' A' ' 842' ' ' PHE . 57.3 mttt -60.26 -34.69 74.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 75.43 109.265 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -85.05 -9.34 58.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.436 1.085 . . . . 72.4 110.295 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 72.9 m -86.48 -33.86 20.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.424 1.078 . . . . 72.52 108.275 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.5 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.2 OUTLIER -110.9 -170.4 1.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 74.41 111.006 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.5 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 4.2 m -151.89 160.92 3.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.532 1.145 . . . . 64.31 109.31 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 6.8 p -133.0 123.99 26.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 71.52 110.03 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 2.5 mmt180 -102.69 133.99 20.14 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 75.12 110.286 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.146 0 O-C-N 124.448 1.762 . . . . 74.15 110.985 -179.976 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 23.9 m-85 . . . . . 0 N--CA 1.454 -0.272 0 CA-C-O 120.513 0.197 . . . . 72.12 110.973 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -111.64 94.64 5.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 75.12 110.3 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . 0.454 ' CE ' ' HG3' ' A' ' 861' ' ' LYS . 9.3 tttm -88.13 125.64 34.7 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 73.43 109.26 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 15.9 mmm180 -117.36 7.4 12.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 75.53 110.315 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . 0.406 ' CB ' ' HB3' ' A' ' 876' ' ' HIS . . . -173.58 163.08 4.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 73.41 109.268 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . 0.454 ' HG3' ' CE ' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -110.85 167.1 10.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 73.41 109.332 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.422 ' C ' ' CG ' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -129.68 147.93 33.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 71.34 109.298 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . 0.538 ' CE1' ' HB3' ' A' ' 872' ' ' ASP . 27.8 m-85 -156.1 154.95 31.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 55.44 110.991 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . 0.637 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 30.6 p -57.08 132.49 53.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 74.21 108.345 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . 0.45 ' CA ' HG12 ' A' ' 843' ' ' VAL . . . -71.02 -15.29 62.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 63.24 109.351 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 15.7 mmm180 -58.47 -175.77 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 74.34 110.294 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 56.1 tt0 -45.23 -63.22 0.98 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.434 1.084 . . . . 71.42 110.284 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 62.9 m-80 -49.06 125.96 11.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 61.01 109.322 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 5.8 m -108.6 -19.91 13.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 74.0 108.299 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 4.3 t -97.01 34.57 1.71 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.124 . . . . 74.33 110.023 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 5.1 m170 -119.62 97.59 5.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 70.11 109.585 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . 0.538 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 0.8 OUTLIER -104.1 133.73 48.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 75.33 109.313 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.637 ' HE1' ' N ' ' A' ' 864' ' ' CYS . 0.0 OUTLIER -124.71 9.51 8.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 75.35 108.044 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -173.58 -163.75 27.67 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.476 1.11 . . . . 71.42 111.039 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . 0.46 ' CD1' ' HB ' ' A' ' 886' ' ' VAL . 1.0 OUTLIER -152.29 155.68 6.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.48 0.753 . . . . 72.43 109.273 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.406 ' HB3' ' CB ' ' A' ' 860' ' ' ALA . 1.7 t60 -99.13 110.87 23.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 72.41 109.563 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . 0.407 ' CG1' ' HB2' ' A' ' 858' ' ' LYS . 6.3 m -125.51 -173.21 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 72.52 109.271 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 63.8 tttt -133.84 144.5 48.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 75.21 109.299 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.447 ' C ' ' N ' ' A' ' 881' ' ' THR . 6.9 t80 -127.71 146.47 50.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 74.54 111.008 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 34.7 mmtt -40.51 -29.69 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 71.2 109.283 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 881' ' ' THR . . . . . 0.447 ' N ' ' C ' ' A' ' 879' ' ' TYR . 2.7 m -80.95 -70.35 0.54 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.135 . . . . 72.51 110.394 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . 0.567 ' CE2' ' HB3' ' A' ' 920' ' ' PRO . 56.9 m-85 -150.86 173.91 13.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.116 . . . . 74.44 110.981 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -104.35 120.6 41.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 73.34 110.317 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . 0.573 HG12 ' CE2' ' A' ' 918' ' ' PHE . 0.9 OUTLIER -154.52 165.63 17.67 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 64.21 109.301 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 135.73 19.39 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.547 1.814 . . . . 70.0 110.998 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . 0.46 ' HB ' ' CD1' ' A' ' 875' ' ' ILE . 97.6 t -102.21 140.74 19.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 75.3 109.299 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . 0.557 HG22 ' CE2' ' A' ' 892' ' ' PHE . 2.0 mt -133.06 -177.94 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 73.24 109.329 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . 0.412 ' CG ' ' HB3' ' A' ' 891' ' ' SER . 1.3 ptpm? -135.24 -175.22 3.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 74.22 109.291 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . 0.437 ' CD1' ' HA ' ' A' ' 908' ' ' TRP . 7.3 tt -86.73 -38.21 12.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 74.22 109.261 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 -92.2 37.7 0.99 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 73.22 110.33 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 891' ' ' SER . . . . . 0.412 ' HB3' ' CG ' ' A' ' 888' ' ' LYS . 1.2 p -116.39 -51.47 2.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.586 1.179 . . . . 74.25 109.972 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . 0.557 ' CE2' HG22 ' A' ' 887' ' ' ILE . 1.0 OUTLIER -114.76 -177.9 3.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 75.32 111.032 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -121.17 169.72 12.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 71.24 109.277 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . 0.406 ' CG1' ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -123.92 109.45 23.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 72.44 109.33 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . 0.473 ' CG ' ' HG2' ' A' ' 902' ' ' GLN . 26.6 tt0 -106.47 96.96 6.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 54.1 110.291 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.442 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -50.34 138.61 16.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 75.33 109.266 -179.96 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.85 -13.96 9.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 74.15 109.268 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -92.79 -16.06 25.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 73.32 109.318 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 899' ' ' THR . . . . . 0.44 ' OG1' ' CB ' ' A' ' 896' ' ' ASP . 30.3 p -123.67 -47.64 1.95 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 54.14 110.365 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.442 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.74 23.02 34.47 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.509 1.13 . . . . 70.23 111.017 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 1.3 p -104.14 123.44 57.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.465 0.744 . . . . 75.52 109.304 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . 0.473 ' HG2' ' CG ' ' A' ' 895' ' ' GLU . 18.0 mt-30 -80.99 154.13 27.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 73.41 110.297 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 3.0 m -154.08 133.8 12.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 71.55 110.413 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -130.55 116.98 18.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 74.04 109.319 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . 0.525 ' CD1' ' CG ' ' A' ' 910' ' ' ASP . 13.3 m-85 -85.62 -176.55 6.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 74.05 110.99 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 9.9 p -118.5 -53.85 2.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 74.13 109.997 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 7.9 tppt? -106.05 156.94 17.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 73.5 109.276 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.514 ' CZ2' ' CD2' ' A' ' 831' ' ' TYR . 5.3 m0 -61.33 -22.58 65.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 75.4 107.992 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 9.6 ptmm? -46.05 -26.22 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 75.13 109.287 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . 0.525 ' CG ' ' CD1' ' A' ' 905' ' ' TYR . 5.0 t0 -91.92 37.77 0.98 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 72.33 109.328 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 908' ' ' TRP . 15.9 p90 -66.59 156.92 33.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 64.41 111.07 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . 0.537 ' O ' ' CD1' ' A' ' 913' ' ' PHE . 3.3 m170 -129.33 12.18 5.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 73.52 109.619 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . 0.537 ' CD1' ' O ' ' A' ' 912' ' ' HIS . 9.1 m-85 -153.37 -178.75 7.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.09 . . . . 74.44 111.024 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -121.79 179.5 4.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 74.43 110.284 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 1.9 ptmt -66.39 123.98 21.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 74.32 109.288 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.464 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 8.6 mt -134.25 142.39 42.89 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 70.52 109.29 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.464 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.1 Cg_endo -75.03 134.08 17.32 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.496 1.788 . . . . 75.41 110.995 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.573 ' CE2' HG12 ' A' ' 884' ' ' ILE . 2.7 t80 -73.79 128.91 36.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.548 1.155 . . . . 74.43 110.969 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -98.03 127.68 36.15 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 71.24 109.29 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . 0.567 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.04 -11.29 21.41 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.471 1.774 . . . . 73.21 110.995 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -76.15 -19.28 58.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 72.35 109.292 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . 0.462 ' HB2' ' CD2' ' A' ' 834' ' ' LEU . 2.6 mt-10 -83.14 -48.18 10.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 72.44 110.293 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 923' ' ' MET . . . . . 0.45 ' HG3' ' N ' ' A' ' 924' ' ' SER . 4.0 ptp -65.2 -37.9 88.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 74.14 111.006 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 924' ' ' SER . . . . . 0.45 ' N ' ' HG3' ' A' ' 923' ' ' MET . 9.6 m -94.53 167.15 11.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 75.14 110.031 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 12.6 ttmm . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 74.21 109.326 179.981 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . 0.426 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 3.0 t-20 . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.239 -0.652 . . . . 74.25 109.239 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.476 ' HD2' ' CG2' ' A' ' 894' ' ' VAL . 17.6 ttpt -138.56 150.86 46.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 73.45 109.313 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 895' ' ' GLU . 31.0 ttpt -97.96 156.56 16.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 71.41 109.259 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . 0.414 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 5.1 mp -125.95 154.39 42.9 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 75.12 109.298 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . 0.404 ' HB2' ' CG2' ' A' ' 893' ' ' VAL . 3.1 mp -134.08 166.87 21.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 74.41 109.288 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.5 OUTLIER -104.36 107.91 19.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 72.12 108.301 -179.989 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 1.2 tmt_? -44.6 -25.98 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 72.45 110.306 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.495 ' HD2' ' CE1' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -42.84 -76.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 75.4 109.35 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 5.9 t -118.65 19.78 13.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 74.24 108.295 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 810' ' ' CYS . 5.5 mmmm 51.52 70.4 0.55 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 75.14 109.333 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . 0.401 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -136.9 144.64 43.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 72.4 109.291 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . 0.434 ' C ' ' CD1' ' A' ' 816' ' ' LEU . 0.8 OUTLIER -40.2 133.84 1.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 74.11 109.264 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -118.37 -48.24 2.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 35.22 109.299 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 3.4 p -170.89 -173.07 1.25 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.481 1.113 . . . . 73.34 108.307 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 94.4 m-85 -131.75 142.39 49.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 75.15 111.008 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 820' ' ' THR . . . . . 0.543 ' OG1' ' CE1' ' A' ' 913' ' ' PHE . 0.8 OUTLIER -58.78 -27.08 64.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.431 1.082 . . . . 70.51 110.403 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . 0.416 ' HB1' ' ND2' ' A' ' 805' ' ' ASN . . . -60.7 -18.89 56.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 65.42 109.274 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -125.29 35.15 4.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 62.45 109.309 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . 0.451 ' CG2' ' HA ' ' A' ' 820' ' ' THR . 4.9 t -110.14 129.62 64.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 74.34 109.298 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . 0.485 ' CZ ' ' OE1' ' A' ' 922' ' ' GLU . 9.8 mtt180 -145.23 133.59 21.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 73.44 110.305 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . 0.444 HG13 ' CE1' ' A' ' 831' ' ' TYR . 1.9 m -101.7 155.91 4.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 72.2 109.322 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . . . . . . . . . 9.1 mt -105.62 86.63 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 71.11 109.258 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 69.32 30.4 4.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.105 . . . . 75.34 110.252 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 27.0 mt-10 54.26 39.91 31.25 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 1.141 . . . . 72.14 110.306 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 33.2 m -114.25 -38.81 4.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 72.44 108.307 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.538 ' NE2' ' CZ ' ' A' ' 856' ' ' PHE . 2.6 m80 -134.28 163.33 29.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.158 . . . . 72.31 109.579 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . 0.444 ' CE1' HG13 ' A' ' 825' ' ' VAL . 10.4 m-85 -125.18 108.41 11.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 61.42 111.009 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 7.1 m -118.62 -174.81 2.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 74.13 110.397 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . 0.471 ' CG1' ' N ' ' A' ' 834' ' ' LEU . 2.7 t -144.32 162.45 14.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 73.53 109.3 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.563 HD23 ' CE1' ' A' ' 918' ' ' PHE . 3.1 mt -125.63 171.1 10.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 73.24 109.326 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 108.58 104.47 2.92 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.481 1.113 . . . . 72.12 111.02 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . 0.462 ' HA ' ' CG ' ' A' ' 839' ' ' LYS . 7.1 t70 -49.91 -25.56 3.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 0.784 . . . . 71.14 109.341 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -50.63 -41.98 55.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 74.14 109.327 179.944 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 13.3 m-85 -85.44 -21.62 28.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 71.32 110.999 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . 0.473 ' O ' ' CD1' ' A' ' 842' ' ' PHE . 61.9 mttt -57.64 -31.67 66.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 74.51 109.282 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 -94.01 -15.45 24.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 74.24 110.3 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 8.5 t -71.69 -21.84 61.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 71.13 108.274 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.473 ' CD1' ' O ' ' A' ' 839' ' ' LYS . 1.5 p90 -118.62 -169.9 1.8 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 71.02 111.002 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.458 ' O ' ' CD2' ' A' ' 842' ' ' PHE . 3.4 m -150.55 175.49 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 73.55 109.264 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.1 t -134.86 141.74 46.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.155 . . . . 72.03 110.011 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . 0.469 ' HG3' ' CE1' ' A' ' 863' ' ' PHE . 5.7 mmm-85 -133.23 156.26 80.07 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.135 . . . . 73.44 110.27 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.197 0 O-C-N 124.468 1.773 . . . . 73.43 110.999 179.998 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . 0.538 ' CZ ' ' NE2' ' A' ' 830' ' ' HIS . 3.8 m-30 . . . . . 0 N--CA 1.453 -0.275 0 CA-C-O 120.535 0.207 . . . . 73.51 111.031 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -134.31 94.62 3.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 73.42 110.277 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . 0.413 ' HE3' ' N ' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -61.72 168.13 3.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 74.11 109.292 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 12.3 mmt85 -132.98 8.09 4.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.115 . . . . 73.55 110.3 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -167.02 137.59 3.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 61.4 109.319 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . 0.531 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 4.0 mptt -93.71 119.41 32.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.425 1.078 . . . . 71.4 109.324 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.463 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.4 pp -98.1 149.71 5.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 74.3 109.311 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . 0.531 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 47.9 m-85 -145.51 175.42 10.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 74.02 110.969 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . 0.434 ' HB3' ' CD2' ' A' ' 871' ' ' HIS . 14.1 p -74.02 139.46 44.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 71.15 108.358 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -74.3 -12.81 60.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 62.24 109.324 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 12.2 mmm180 -52.67 -173.6 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 75.5 110.298 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 70.6 mt-30 -66.34 -42.71 87.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.468 1.105 . . . . 75.41 110.27 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 34.1 m120 -44.23 141.59 1.76 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 73.14 109.294 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 61.6 m -111.19 -36.57 5.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 73.34 108.302 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 5.7 t -93.25 34.32 1.15 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 60.44 110.019 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . 0.495 ' CE1' ' HD2' ' A' ' 812' ' ' LYS . 2.3 t-160 -115.84 98.33 6.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 74.11 109.596 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . 0.441 ' HD2' ' N ' ' A' ' 874' ' ' GLY . 36.5 t0 -103.89 134.03 47.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 75.35 109.305 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.494 ' CD1' ' NE2' ' A' ' 871' ' ' HIS . 24.9 m0 -83.06 -49.07 9.91 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.133 . . . . 75.54 107.983 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . 0.441 ' N ' ' HD2' ' A' ' 872' ' ' ASP . . . -164.32 -121.03 0.54 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.501 1.125 . . . . 71.12 110.951 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . . . . . . . . . 1.2 pp -163.82 144.24 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.5 0.764 . . . . 75.44 109.283 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.463 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 3.0 t60 -81.73 108.02 14.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 73.53 109.622 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . 0.464 ' CG2' HG23 ' A' ' 886' ' ' VAL . 24.9 m -105.59 176.61 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 74.52 109.326 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.3 134.27 43.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 74.54 109.28 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.593 ' CE2' ' OG1' ' A' ' 881' ' ' THR . 9.5 t80 -134.09 148.08 50.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 73.43 110.993 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.39 -31.66 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 75.43 109.302 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 881' ' ' THR . . . . . 0.593 ' OG1' ' CE2' ' A' ' 879' ' ' TYR . 21.6 m -69.37 -74.33 0.13 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 75.41 110.412 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . 0.55 ' CZ ' ' HB3' ' A' ' 920' ' ' PRO . 6.1 m-85 -150.57 172.45 15.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 75.32 110.969 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 4.7 pm0 -102.72 102.34 12.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.127 . . . . 75.44 110.294 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . 0.443 HG23 ' CZ ' ' A' ' 918' ' ' PHE . 1.1 pp -145.51 162.33 37.17 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 74.54 109.291 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 138.03 22.49 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.481 1.779 . . . . 72.14 110.985 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . 0.464 HG23 ' CG2' ' A' ' 877' ' ' VAL . 20.1 t -110.41 130.35 63.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.155 . . . . 75.55 109.267 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 13.7 mt -130.09 161.59 39.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 74.25 109.297 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . 0.417 ' O ' ' CZ ' ' A' ' 892' ' ' PHE . 0.6 OUTLIER -88.94 -174.89 4.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 74.12 109.322 179.969 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . 0.458 ' CD1' ' HA ' ' A' ' 908' ' ' TRP . 6.1 tt -91.16 -36.75 8.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 74.24 109.332 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -82.62 -5.46 58.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 64.23 110.309 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -64.24 -38.0 89.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 72.1 110.018 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . 0.417 ' CZ ' ' O ' ' A' ' 888' ' ' LYS . 0.5 OUTLIER -129.77 167.24 18.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 75.25 111.007 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . 0.404 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.0 OUTLIER -99.63 163.7 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.107 . . . . 72.24 109.332 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . 0.525 ' CG1' ' O ' ' A' ' 894' ' ' VAL . 1.2 p -118.81 109.31 26.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 74.25 109.318 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . 0.425 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.3 tt0 -110.1 115.7 30.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 73.24 110.317 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.417 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -73.46 143.4 46.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 73.51 109.347 179.989 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -89.71 -16.07 8.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 65.11 109.312 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -91.3 -19.42 22.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 62.22 109.24 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 899' ' ' THR . . . . . 0.487 ' OG1' ' CG1' ' A' ' 901' ' ' VAL . 5.0 p -117.6 -29.45 5.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 61.05 110.415 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.417 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 67.56 25.43 73.88 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.484 1.115 . . . . 65.41 111.007 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . 0.487 ' CG1' ' OG1' ' A' ' 899' ' ' THR . 7.2 p -111.55 133.37 57.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.456 0.739 . . . . 62.31 109.313 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . 0.405 ' C ' ' OG1' ' A' ' 903' ' ' THR . 8.2 pt20 -103.64 149.72 24.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 63.13 110.3 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 903' ' ' THR . . . . . 0.405 ' OG1' ' C ' ' A' ' 902' ' ' GLN . 2.4 m -154.01 141.46 19.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 74.42 110.387 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -117.55 130.15 56.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 75.3 109.276 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 57.7 m-85 -98.45 -166.93 1.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 73.3 111.018 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 13.2 m -128.0 -50.87 1.33 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 61.11 109.956 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . 0.454 ' HD3' ' CZ3' ' A' ' 908' ' ' TRP . 0.2 OUTLIER -105.28 159.39 15.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 73.42 109.312 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.458 ' HA ' ' CD1' ' A' ' 889' ' ' ILE . 0.8 OUTLIER -77.13 -15.87 59.38 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.988 -1.116 . . . . 63.51 107.988 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.52 -23.58 1.67 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.145 . . . . 72.43 109.309 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -91.99 35.55 0.98 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 73.1 109.268 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 51.5 p90 -68.81 157.01 37.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 74.53 111.014 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 1.1 t60 -128.86 18.65 6.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.132 . . . . 74.53 109.638 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . 0.543 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 4.7 m-85 -143.59 -177.24 5.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 61.4 111.021 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 21.4 pt-20 -128.02 168.15 15.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 74.32 110.283 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . 0.427 ' CD ' ' O ' ' A' ' 915' ' ' LYS . 0.0 OUTLIER -62.81 126.63 27.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 74.33 109.317 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.475 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 11.6 mt -134.82 142.34 41.95 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 75.51 109.308 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.475 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.0 118.55 5.31 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.547 1.814 . . . . 74.01 111.023 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.563 ' CE1' HD23 ' A' ' 834' ' ' LEU . 3.5 t80 -52.57 99.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.554 1.159 . . . . 75.22 111.061 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -64.94 125.8 89.83 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 45.25 109.337 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . 0.55 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.02 -19.55 17.69 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.524 1.802 . . . . 72.13 110.981 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.11 -15.73 62.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 74.34 109.317 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . 0.485 ' OE1' ' CZ ' ' A' ' 824' ' ' ARG . 1.4 mt-10 -102.52 -21.64 14.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 74.44 110.327 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 923' ' ' MET . . . . . 0.47 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 20.9 tpp -73.77 -32.56 63.85 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.578 1.174 . . . . 73.43 110.992 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 1.7 p -148.43 152.01 36.22 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.474 1.109 . . . . 72.03 110.033 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 21.8 ttpp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.152 . . . . 74.21 109.329 179.997 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . 0.498 ' OD1' ' CB ' ' A' ' 821' ' ' ALA . 7.0 t30 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.318 -0.623 . . . . 72.24 109.318 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.477 ' N ' ' CG ' ' A' ' 805' ' ' ASN . 0.9 OUTLIER -133.7 150.64 51.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 72.42 109.295 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 895' ' ' GLU . 27.5 ttmt -97.1 155.55 16.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 71.21 109.326 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . 0.409 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 5.9 mp -123.1 149.16 44.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 74.45 109.299 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . 0.407 ' CD1' ' HB3' ' A' ' 895' ' ' GLU . 6.1 mp -129.66 170.37 13.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 74.12 109.311 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.444 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.6 OUTLIER -104.8 108.17 19.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 72.52 108.294 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 70.9 ttt180 -41.0 -28.09 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 75.55 110.302 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.514 ' CE ' ' N ' ' A' ' 812' ' ' LYS . 3.7 mmpt? -43.65 -78.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 75.0 109.328 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 3.7 t -116.57 22.8 12.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 71.32 108.287 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 810' ' ' CYS . 5.7 mmmm 47.01 65.66 1.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.43 1.081 . . . . 74.41 109.3 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -130.37 149.28 52.12 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.137 . . . . 70.44 109.296 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 815' ' ' ALA . 1.5 tm? -40.12 132.04 1.95 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 74.41 109.295 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -120.2 -41.33 2.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.14 . . . . 74.15 109.304 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . 0.498 ' SG ' ' CD1' ' A' ' 838' ' ' PHE . 1.0 OUTLIER -176.4 -169.68 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 71.41 108.294 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . 0.427 ' O ' ' CG2' ' A' ' 823' ' ' VAL . 83.7 m-85 -131.11 147.65 52.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 75.54 110.982 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 820' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -70.1 -16.43 63.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 73.34 110.404 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . 0.498 ' CB ' ' OD1' ' A' ' 805' ' ' ASN . . . -83.43 -16.19 46.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 65.41 109.275 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -108.27 -6.68 16.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 73.33 109.299 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . 0.66 ' CG1' ' CE2' ' A' ' 831' ' ' TYR . 77.4 t -82.08 138.63 19.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.128 . . . . 72.34 109.296 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . 0.417 ' N ' HG11 ' A' ' 823' ' ' VAL . 0.3 OUTLIER -147.65 139.03 23.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 74.45 110.304 179.969 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . 0.646 ' CG1' ' CD1' ' A' ' 831' ' ' TYR . 0.8 OUTLIER -105.41 149.51 8.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.467 1.104 . . . . 75.41 109.295 -179.988 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . . . . . . . . . 4.0 mt -96.53 83.13 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 74.23 109.281 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 13.1 mt-10 76.98 25.55 0.81 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 73.01 110.255 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . 0.47 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 16.5 mt-10 57.41 31.83 20.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.104 . . . . 75.21 110.266 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 4.7 m -114.02 -38.59 4.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 73.11 108.268 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.646 ' CD2' ' CG1' ' A' ' 886' ' ' VAL . 1.4 t-160 -131.23 135.01 47.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.108 . . . . 75.34 109.63 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . 0.66 ' CE2' ' CG1' ' A' ' 823' ' ' VAL . 0.9 OUTLIER -94.52 130.87 40.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 74.12 110.989 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 832' ' ' THR . . . . . 0.53 ' OG1' ' CE1' ' A' ' 830' ' ' HIS . 2.6 m -141.68 -176.27 4.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 74.53 110.399 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . . . . . . . . . 13.6 t -151.02 156.58 6.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 61.11 109.341 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.47 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 0.7 OUTLIER -125.26 -176.54 3.61 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.548 1.155 . . . . 75.44 109.307 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 96.78 135.68 8.65 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.48 1.113 . . . . 70.51 111.045 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -64.17 -27.19 68.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 0.794 . . . . 73.01 109.279 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -60.17 -31.32 70.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 55.35 109.33 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . 0.498 ' CD1' ' SG ' ' A' ' 818' ' ' CYS . 2.3 t80 -80.79 -32.66 35.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 74.21 111.001 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 26.2 mtmt -59.39 -42.12 91.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 70.13 109.29 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -84.58 -8.1 59.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 73.34 110.298 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 4.1 t -78.67 -27.02 45.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.463 1.102 . . . . 73.34 108.3 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.479 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.4 OUTLIER -133.76 -170.42 2.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 72.3 110.995 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.479 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 4.0 m -152.26 161.8 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.105 . . . . 72.4 109.296 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.8 p -135.3 136.02 41.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 73.43 109.976 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . 0.48 ' O ' ' CB ' ' A' ' 860' ' ' ALA . 4.7 mmm-85 -128.26 152.3 77.71 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 75.33 110.294 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.183 0 O-C-N 124.493 1.786 . . . . 75.05 111.027 179.998 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . 0.427 ' CD2' ' CE1' ' A' ' 879' ' ' TYR . 21.5 m-85 . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.522 0.201 . . . . 74.34 110.999 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -99.52 135.4 40.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 74.0 110.276 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 11.8 ptpt -122.85 130.59 53.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 74.23 109.296 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 40.6 mtt180 -131.65 15.63 4.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 74.41 110.293 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . 0.48 ' CB ' ' O ' ' A' ' 845' ' ' ARG . . . -156.83 140.03 15.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 73.55 109.274 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . 0.56 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 0.0 OUTLIER -99.31 139.53 34.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 73.44 109.327 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.415 HG23 ' N ' ' A' ' 876' ' ' HIS . 1.0 OUTLIER -102.42 139.6 23.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 74.34 109.339 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . 0.562 ' CD1' ' HB3' ' A' ' 872' ' ' ASP . 27.3 m-85 -141.55 152.7 44.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 73.23 110.957 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . 0.639 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 1.6 m -60.15 138.61 57.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 74.23 108.33 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -74.94 -15.26 60.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 74.5 109.272 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 16.1 mmm180 -65.01 -173.27 0.11 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 74.25 110.29 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 17.4 tt0 -46.19 -43.87 15.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 74.43 110.287 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 10.1 m120 -74.11 102.21 4.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.117 . . . . 73.41 109.289 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 17.6 m -108.34 -20.52 13.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 74.41 108.297 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 19.8 m -90.93 22.41 3.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 73.55 109.96 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 2.6 t-80 -127.99 116.64 20.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 74.12 109.624 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . 0.562 ' HB3' ' CD1' ' A' ' 863' ' ' PHE . 1.9 p-10 -103.92 139.77 38.63 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.473 1.108 . . . . 65.12 109.316 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.639 ' HE1' ' N ' ' A' ' 864' ' ' CYS . 0.0 OUTLIER -120.6 0.47 10.45 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.509 1.131 . . . . 75.41 108.013 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . 0.453 ' HA3' ' CD1' ' A' ' 887' ' ' ILE . . . -160.81 -165.43 17.57 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.475 1.109 . . . . 64.43 110.975 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . 0.466 HD12 ' CG1' ' A' ' 877' ' ' VAL . 1.4 pp -146.34 140.37 20.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 0.747 . . . . 73.04 109.305 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.415 ' N ' HG23 ' A' ' 862' ' ' ILE . 2.1 t60 -81.79 116.14 21.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 64.54 109.555 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . 0.475 HG21 ' CE1' ' A' ' 879' ' ' TYR . 2.9 m -119.1 -173.44 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.433 1.083 . . . . 74.0 109.33 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 1.3 tmtm? -156.0 132.91 10.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 72.41 109.304 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.495 ' CE2' HD11 ' A' ' 884' ' ' ILE . 11.4 m-85 -113.73 164.3 13.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 74.34 110.976 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 18.2 mmmt -65.9 -11.48 47.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 75.03 109.282 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 881' ' ' THR . . . . . 0.432 ' OG1' ' N ' ' A' ' 882' ' ' PHE . 19.2 p -99.5 -59.76 1.66 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 74.54 110.342 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . 0.552 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 44.0 m-85 -144.4 164.27 31.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 71.03 111.024 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -113.86 115.9 28.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 75.34 110.312 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . 0.495 HD11 ' CE2' ' A' ' 879' ' ' TYR . 1.2 pp -156.8 161.54 29.33 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 72.41 109.263 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 158.29 42.28 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.491 1.785 . . . . 75.21 111.002 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . 0.646 ' CG1' ' CD2' ' A' ' 830' ' ' HIS . 2.7 t -116.24 129.35 72.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.095 . . . . 71.34 109.256 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . 0.483 ' CG2' ' OG ' ' A' ' 891' ' ' SER . 4.7 mm -123.77 167.37 17.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 71.54 109.26 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.51 178.16 4.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 65.31 109.298 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . 0.566 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 0.9 OUTLIER -78.84 -29.28 14.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 72.51 109.275 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -90.98 30.58 1.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.158 . . . . 72.25 110.284 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 891' ' ' SER . . . . . 0.483 ' OG ' ' CG2' ' A' ' 887' ' ' ILE . 1.2 p -106.17 -47.95 3.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 74.41 109.99 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . 0.471 ' CE2' ' CG2' ' A' ' 887' ' ' ILE . 0.3 OUTLIER -130.93 166.13 21.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.133 . . . . 73.14 110.983 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -95.02 169.78 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.107 . . . . 74.24 109.321 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . 0.531 ' CG1' ' O ' ' A' ' 894' ' ' VAL . 1.2 p -121.56 109.07 23.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 74.15 109.311 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . 0.465 ' N ' ' O ' ' A' ' 807' ' ' LYS . 1.7 tm-20 -106.51 115.82 30.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 75.22 110.278 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.438 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -72.51 143.21 48.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.56 1.162 . . . . 55.51 109.281 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -89.72 -15.27 8.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.151 . . . . 74.02 109.319 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -92.16 -19.08 22.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 55.21 109.301 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 899' ' ' THR . . . . . 0.482 ' OG1' ' CG1' ' A' ' 901' ' ' VAL . 4.5 p -118.38 -29.53 5.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 73.43 110.401 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.438 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 67.56 24.89 73.95 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.454 1.097 . . . . 73.13 111.012 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . 0.482 ' CG1' ' OG1' ' A' ' 899' ' ' THR . 7.3 p -111.75 138.56 39.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 73.22 109.327 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 11.9 mt-30 -92.22 154.02 18.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 73.24 110.322 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 10.4 m -154.3 133.07 12.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 75.4 110.431 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -110.23 103.65 12.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 74.34 109.333 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . 0.526 ' CB ' ' CD1' ' A' ' 889' ' ' ILE . 22.4 m-85 -66.44 -168.26 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 75.25 111.005 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 6.3 t -124.42 -52.24 1.73 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 74.22 109.991 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . 0.465 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -134.56 152.71 51.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 74.21 109.286 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.566 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 4.0 m-90 -53.78 -24.98 16.98 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.003 -1.11 . . . . 75.51 108.003 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 7.7 ptpt -56.39 -38.45 71.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.582 1.176 . . . . 63.04 109.324 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 18.7 t0 -67.9 -22.15 65.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 64.31 109.315 179.94 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.88 155.62 37.29 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 74.3 111.016 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 5.3 t60 -125.3 32.12 5.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 74.32 109.605 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -67.42 -165.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.513 1.133 . . . . 71.34 111.014 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -142.94 169.82 16.84 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 75.01 110.328 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . 0.47 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 1.2 ptmm? -87.11 127.08 35.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 73.54 109.299 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.473 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 17.0 mt -135.14 139.96 33.34 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 74.51 109.286 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.473 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.03 121.13 6.38 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.525 1.803 . . . . 73.13 110.987 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.47 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 3.9 t80 -66.06 95.23 0.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 71.34 110.962 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -73.78 133.93 78.99 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 74.1 109.287 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . 0.552 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -74.97 -19.2 18.15 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.428 1.752 . . . . 74.53 111.032 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.72 -20.67 66.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.084 . . . . 71.53 109.33 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -86.46 -34.97 19.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 74.14 110.305 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 923' ' ' MET . . . . . 0.464 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 5.6 ttm -65.68 -36.17 82.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 74.51 111.031 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 1.3 p -97.41 166.75 11.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 73.35 109.989 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 6.2 ttpp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 75.0 109.276 -179.976 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . 0.45 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.6 t-20 . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.282 -0.636 . . . . 71.12 109.282 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.453 ' CE ' HG11 ' A' ' 894' ' ' VAL . 16.2 ttpt -134.47 150.94 50.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 74.35 109.331 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.424 ' N ' ' HG3' ' A' ' 806' ' ' LYS . 24.4 ttpt -96.67 156.32 16.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 75.45 109.31 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . 0.42 ' HG ' ' CG1' ' A' ' 894' ' ' VAL . 5.8 mp -127.53 145.41 50.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 72.12 109.332 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . 0.413 ' HG ' ' N ' ' A' ' 816' ' ' LEU . 6.7 mp -124.13 168.74 12.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 71.32 109.293 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.442 ' O ' ' N ' ' A' ' 814' ' ' LYS . 3.9 t -103.98 118.75 37.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 75.54 108.308 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 1.2 tmt_? -56.42 -15.72 4.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 74.3 110.3 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.461 ' HB2' ' CE1' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -54.91 -74.22 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 75.41 109.293 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . 0.402 ' N ' ' HG3' ' A' ' 812' ' ' LYS . 63.7 m -119.22 23.18 11.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 73.31 108.3 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 810' ' ' CYS . 1.9 mmmm 46.23 71.47 0.29 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 73.45 109.274 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -141.21 146.68 37.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 75.02 109.306 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . 0.445 ' C ' ' CD1' ' A' ' 816' ' ' LEU . 1.0 OUTLIER -40.2 138.87 0.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 73.11 109.292 179.96 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -125.95 -48.08 1.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 74.41 109.276 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -167.77 -174.34 2.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.149 . . . . 64.04 108.312 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . 0.415 ' O ' ' CG2' ' A' ' 823' ' ' VAL . 90.0 m-85 -131.55 143.35 50.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 73.1 111.018 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 820' ' ' THR . . . . . 0.588 ' OG1' ' CE2' ' A' ' 913' ' ' PHE . 0.7 OUTLIER -60.36 -26.22 66.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 71.41 110.382 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . 0.417 ' HB1' ' ND2' ' A' ' 805' ' ' ASN . . . -66.94 -17.18 64.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 61.22 109.268 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 66.3 m-20 -110.22 -26.79 9.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 74.1 109.359 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . 0.465 ' CG2' HG23 ' A' ' 833' ' ' VAL . 15.0 t -73.44 110.54 7.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 72.12 109.292 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . 0.462 ' CZ ' HD12 ' A' ' 916' ' ' ILE . 9.4 mmt180 -125.32 136.71 53.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 75.32 110.291 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . . . . . . . . . 2.1 m -101.78 143.01 15.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 73.52 109.344 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . 0.409 ' O ' ' CG2' ' A' ' 826' ' ' ILE . 3.7 mt -80.34 85.29 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.135 . . . . 75.21 109.331 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 54.44 27.71 8.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 64.25 110.291 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 23.3 mt-10 73.16 44.31 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 73.1 110.268 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 3.1 t -115.68 -40.98 3.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 72.43 108.34 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.511 ' CG ' ' HB ' ' A' ' 886' ' ' VAL . 5.4 m170 -138.3 164.09 30.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 71.14 109.611 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . 0.594 ' OH ' ' CD1' ' A' ' 913' ' ' PHE . 0.1 OUTLIER -124.92 101.98 7.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.417 1.073 . . . . 72.43 110.972 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 10.3 t -130.26 -172.0 2.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 74.24 110.33 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . 0.465 HG23 ' CG2' ' A' ' 823' ' ' VAL . 22.6 t -141.72 151.59 19.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 74.22 109.272 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.627 ' CD2' ' CE1' ' A' ' 918' ' ' PHE . 4.7 mt -101.93 -176.1 3.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 65.01 109.313 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 80.36 136.02 1.58 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.515 1.135 . . . . 63.33 111.0 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -67.22 -18.65 65.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 0.774 . . . . 63.52 109.329 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -61.94 -32.44 72.86 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.468 1.105 . . . . 74.4 109.255 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . 0.449 ' CD2' ' HB ' ' A' ' 833' ' ' VAL . 5.9 t80 -82.7 -23.28 34.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 74.42 111.011 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . 0.42 ' NZ ' ' O ' ' A' ' 924' ' ' SER . 48.4 mttt -64.18 -38.45 91.11 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.492 1.12 . . . . 73.34 109.275 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -83.91 -8.66 59.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 74.01 110.309 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 33.1 m -76.93 -24.76 52.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 64.45 108.31 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.548 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.7 p90 -128.39 -170.18 2.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.123 . . . . 74.23 111.015 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.548 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 4.5 m -152.46 162.28 2.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 74.42 109.277 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 11.1 p -138.79 126.05 21.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 73.21 110.015 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 9.6 mmm-85 -115.33 148.74 41.48 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 72.22 110.28 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.361 1.186 0 O-C-N 124.515 1.797 . . . . 75.55 110.98 179.999 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . 0.447 ' CE2' ' CE1' ' A' ' 830' ' ' HIS . 10.5 m-85 . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.479 0.181 . . . . 72.4 111.037 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -120.12 121.97 40.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 74.25 110.298 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . 0.43 ' CB ' HG11 ' A' ' 877' ' ' VAL . 0.0 OUTLIER -110.22 132.05 54.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 75.21 109.284 180.0 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 38.8 ttp85 -132.16 21.94 4.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 74.14 110.317 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -170.55 148.44 3.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 71.24 109.283 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . 0.515 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 2.3 mppt? -109.38 128.8 55.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 75.41 109.301 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.466 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.1 pp -99.28 148.22 6.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.508 1.13 . . . . 74.22 109.357 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . 0.515 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 28.6 m-85 -142.71 171.64 13.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 72.32 111.036 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . 0.586 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 4.5 t -69.55 148.4 49.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 74.4 108.327 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -89.69 -23.65 21.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 72.41 109.301 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 9.0 mmt180 -55.32 -176.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 75.41 110.26 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 60.9 tt0 -54.57 -19.22 5.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 70.13 110.253 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . 0.412 ' HB3' ' CB ' ' A' ' 871' ' ' HIS . 3.2 m120 -63.24 121.14 12.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 73.41 109.339 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 7.2 p -109.24 -45.8 3.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 65.15 108.301 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 4.4 m -91.39 34.4 0.96 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 74.44 109.968 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . 0.461 ' CE1' ' HB2' ' A' ' 812' ' ' LYS . 7.9 t-80 -125.18 111.26 15.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 71.43 109.611 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -103.78 127.77 51.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 74.0 109.28 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.586 ' CZ2' ' SG ' ' A' ' 864' ' ' CYS . 30.1 m0 -81.81 -53.59 6.06 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.01 -1.107 . . . . 74.11 108.01 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -155.17 -149.7 5.37 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.496 1.123 . . . . 55.41 110.98 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . 0.456 ' CD1' HG11 ' A' ' 886' ' ' VAL . 1.6 pp -126.7 171.95 14.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.528 0.781 . . . . 63.21 109.337 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.466 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -107.25 128.42 54.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 74.23 109.581 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . 0.43 HG11 ' CB ' ' A' ' 858' ' ' LYS . 1.4 m -149.56 -179.19 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 65.12 109.302 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 3.2 ttpm? -139.05 159.3 42.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 75.04 109.289 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.564 ' CE2' HG22 ' A' ' 881' ' ' THR . 6.0 t80 -131.75 153.41 50.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 73.23 111.018 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 28.2 mmtp -40.51 -35.74 0.49 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 74.54 109.257 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 881' ' ' THR . . . . . 0.564 HG22 ' CE2' ' A' ' 879' ' ' TYR . 66.8 p -70.15 -75.03 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 71.23 110.401 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . 0.542 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 98.4 m-85 -142.35 173.11 11.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 64.54 111.007 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . 0.461 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 6.3 pt-20 -99.26 108.68 21.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.132 . . . . 73.22 110.302 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . . . . . . . . . 1.2 pp -149.37 154.89 39.19 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 74.23 109.291 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 150.35 37.96 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.491 1.785 . . . . 75.11 111.02 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . 0.511 ' HB ' ' CG ' ' A' ' 830' ' ' HIS . 0.2 OUTLIER -115.18 126.43 72.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.532 1.145 . . . . 73.34 109.248 -179.929 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . 0.594 ' CG2' ' CB ' ' A' ' 891' ' ' SER . 29.6 mt -111.67 168.7 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.545 1.153 . . . . 73.21 109.257 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 4.4 pttm -106.93 -172.1 2.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 72.32 109.329 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . 0.477 ' CD1' ' O ' ' A' ' 907' ' ' LYS . 2.2 tt -85.06 -32.64 7.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.156 . . . . 74.53 109.306 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -90.63 35.01 0.88 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 74.43 110.303 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 891' ' ' SER . . . . . 0.594 ' CB ' ' CG2' ' A' ' 887' ' ' ILE . 1.5 t -102.14 -31.15 10.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.112 . . . . 73.23 110.036 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 2.1 p90 -157.06 166.7 32.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 73.05 111.022 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . 0.466 HG12 ' CD2' ' A' ' 904' ' ' LEU . 1.2 m -95.49 166.8 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 75.42 109.323 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . 0.453 HG11 ' CE ' ' A' ' 806' ' ' LYS . 1.3 t -126.23 113.76 35.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 64.33 109.35 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -115.81 123.09 47.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 74.01 110.321 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.469 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -71.0 142.6 50.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.1 . . . . 71.3 109.283 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.64 -6.58 10.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.579 1.175 . . . . 74.22 109.293 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -96.75 -6.58 35.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 74.34 109.335 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 1.8 p -141.55 -47.42 0.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 62.31 110.431 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 95.12 15.52 44.49 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.492 1.12 . . . . 71.14 110.988 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 22.4 t -84.46 110.73 19.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.509 0.77 . . . . 65.42 109.296 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 13.6 pt20 -91.35 149.76 21.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 75.45 110.298 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 903' ' ' THR . . . . . 0.549 HG22 ' CE1' ' A' ' 905' ' ' TYR . 18.5 m -152.13 153.55 34.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 72.12 110.383 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . 0.466 ' CD2' HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -136.11 120.1 17.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 71.41 109.294 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . 0.549 ' CE1' HG22 ' A' ' 903' ' ' THR . 24.0 m-85 -103.69 172.82 6.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.584 1.177 . . . . 73.21 110.984 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -137.3 26.87 2.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 72.24 110.034 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . 0.477 ' O ' ' CD1' ' A' ' 889' ' ' ILE . 0.2 OUTLIER -158.29 130.01 6.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 75.24 109.296 179.955 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.563 ' HA ' ' CE1' ' A' ' 911' ' ' PHE . 4.1 m-90 -59.88 -24.22 64.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 74.42 108.033 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 18.8 pttt -56.31 -19.06 12.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 75.13 109.254 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 12.5 m-20 -94.8 23.68 5.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 1.09 . . . . 70.42 109.319 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . 0.563 ' CE1' ' HA ' ' A' ' 908' ' ' TRP . 2.5 m-30 -74.27 136.09 42.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 75.01 110.979 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 42.1 t60 -131.23 13.08 5.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.543 1.152 . . . . 74.5 109.595 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . 0.594 ' CD1' ' OH ' ' A' ' 831' ' ' TYR . 6.0 m-85 -86.31 -172.51 4.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 74.53 110.981 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -133.99 141.97 47.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 73.05 110.306 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 9.6 ptpt -64.48 110.84 2.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 75.04 109.319 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.475 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 40.1 mt -120.54 141.44 32.17 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 73.44 109.266 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.475 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.02 140.65 25.64 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.545 1.813 . . . . 70.43 111.018 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.627 ' CE1' ' CD2' ' A' ' 834' ' ' LEU . 0.3 OUTLIER -86.36 114.85 23.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 75.5 111.004 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -86.5 134.07 38.79 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 73.21 109.274 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . 0.542 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.2 Cg_endo -75.01 -11.57 21.46 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.487 1.783 . . . . 72.23 110.993 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -73.21 -27.23 61.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 73.13 109.326 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -83.21 -50.15 8.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 75.01 110.277 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 923' ' ' MET . . . . . 0.564 ' HE2' ' CZ ' ' A' ' 918' ' ' PHE . 8.4 mtt -40.44 -46.73 2.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 73.33 110.998 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 924' ' ' SER . . . . . 0.42 ' O ' ' NZ ' ' A' ' 839' ' ' LYS . 66.7 m -42.27 162.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 65.43 109.98 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 18.5 ttmm . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 63.12 109.307 179.965 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . 0.452 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.8 t-20 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.278 -0.638 . . . . 72.42 109.278 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.467 ' CE ' HG21 ' A' ' 894' ' ' VAL . 1.4 ttpm? -136.28 150.36 48.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 74.23 109.332 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 895' ' ' GLU . 16.0 ttpt -98.13 150.4 21.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 73.31 109.292 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . 0.401 HD22 ' CD1' ' A' ' 892' ' ' PHE . 5.4 mp -123.11 150.71 42.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.097 . . . . 75.4 109.301 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . 0.407 HD12 ' CB ' ' A' ' 895' ' ' GLU . 6.1 mp -127.12 163.67 23.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 73.35 109.282 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 814' ' ' LYS . 4.1 t -104.42 111.66 24.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 75.4 108.322 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . 0.592 ' CD ' ' CD2' ' A' ' 904' ' ' LEU . 2.9 tpt180 -45.93 -24.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.137 . . . . 72.14 110.342 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.428 ' HE2' ' CD2' ' A' ' 871' ' ' HIS . 12.9 mmmt -44.4 -78.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.437 1.086 . . . . 74.42 109.281 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 3.9 m -114.65 19.35 16.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 74.52 108.333 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 810' ' ' CYS . 5.3 mmmm 49.35 71.13 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 75.53 109.283 179.952 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -142.89 148.71 37.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 61.41 109.3 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . 0.411 ' C ' ' CD1' ' A' ' 816' ' ' LEU . 1.5 tm? -40.2 130.36 2.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 71.2 109.308 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -115.17 -40.81 3.4 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 75.13 109.321 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -174.12 -173.62 0.82 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 74.53 108.328 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 81.0 m-85 -131.31 147.86 52.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 75.23 111.014 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 820' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -66.42 -22.62 66.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 71.31 110.375 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . 0.408 ' HB1' ' ND2' ' A' ' 805' ' ' ASN . . . -73.59 -4.46 34.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 75.34 109.26 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -122.47 1.97 9.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 71.1 109.254 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . 0.581 ' CG1' ' CZ ' ' A' ' 913' ' ' PHE . 4.8 p -83.74 141.98 14.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.482 1.114 . . . . 74.31 109.335 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . 0.457 ' HG3' ' CD1' ' A' ' 834' ' ' LEU . 22.0 mmt85 -151.61 117.52 5.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 74.43 110.291 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . . . . . . . . . 4.1 m -91.91 145.66 7.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 74.3 109.297 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . 0.41 ' O ' ' CG2' ' A' ' 826' ' ' ILE . 3.3 mt -91.04 83.13 2.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 75.23 109.29 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 53.8 mt-10 64.62 33.67 10.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 70.2 110.311 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . 0.4 ' HG3' ' CB ' ' A' ' 915' ' ' LYS . 12.0 mt-10 58.36 41.47 23.0 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.13 . . . . 61.13 110.298 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 6.7 t -112.29 -37.8 4.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 75.24 108.321 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.412 ' CE1' ' CZ ' ' A' ' 856' ' ' PHE . 0.2 OUTLIER -141.59 163.6 32.48 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 72.32 109.599 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . 0.533 ' CE2' ' CG2' ' A' ' 823' ' ' VAL . 2.0 t80 -119.22 106.47 12.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 75.54 111.005 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 832' ' ' THR . . . . . 0.45 ' OG1' ' N ' ' A' ' 833' ' ' VAL . 0.2 OUTLIER -125.63 172.47 9.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 73.22 110.4 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . 0.45 ' N ' ' OG1' ' A' ' 832' ' ' THR . 3.2 t -127.43 161.93 33.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 73.02 109.246 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.662 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 13.2 mt -122.99 -176.04 3.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 73.52 109.268 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 79.87 139.93 2.15 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 74.11 110.988 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . 0.413 ' O ' ' HG2' ' A' ' 839' ' ' LYS . 0.7 OUTLIER -66.27 -11.56 51.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 0.788 . . . . 73.04 109.299 -180.0 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -68.7 -27.11 65.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 63.42 109.352 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 20.7 t80 -88.4 -36.38 16.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 72.21 111.025 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . 0.413 ' HG2' ' O ' ' A' ' 836' ' ' ASP . 0.0 OUTLIER -68.24 -38.45 81.86 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 74.23 109.298 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -75.41 -7.9 55.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.465 1.103 . . . . 72.25 110.294 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 2.0 m -85.27 -25.11 27.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 74.3 108.285 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.503 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.2 OUTLIER -131.79 -170.36 2.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 75.54 110.988 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.503 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 2.6 m -144.13 173.04 5.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 75.41 109.323 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 52.1 p -138.65 134.21 33.38 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.554 1.159 . . . . 70.04 110.014 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . 0.498 ' O ' ' CB ' ' A' ' 860' ' ' ALA . 7.7 mmm180 -122.55 161.15 45.24 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 74.02 110.233 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.361 1.19 0 O-C-N 124.519 1.8 . . . . 74.32 110.972 -179.953 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . 0.785 ' CZ ' ' CE1' ' A' ' 879' ' ' TYR . 3.1 m-85 . . . . . 0 N--CA 1.453 -0.318 0 CA-C-O 120.491 0.186 . . . . 73.54 110.968 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.5 pt-20 -95.85 106.44 18.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 72.31 110.293 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . 0.431 ' HD3' ' CG2' ' A' ' 875' ' ' ILE . 11.4 pttm -81.18 108.3 14.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 73.35 109.253 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 55.7 mtm180 -92.55 13.05 20.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 75.32 110.286 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 845' ' ' ARG . . . -179.95 139.26 0.13 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 70.23 109.306 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.01 129.22 43.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 75.52 109.283 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.592 ' O ' ' CD1' ' A' ' 863' ' ' PHE . 1.5 pt -89.31 171.24 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 75.32 109.271 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . 0.592 ' CD1' ' O ' ' A' ' 862' ' ' ILE . 57.1 m-85 -158.26 175.17 14.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 75.43 111.05 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . 0.416 ' HB3' ' NE1' ' A' ' 873' ' ' TRP . 14.1 p -77.48 145.37 37.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 71.22 108.316 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -84.66 -16.88 40.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 72.41 109.267 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 11.4 mmt180 -57.9 -174.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 74.12 110.331 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 27.8 mm-40 -54.84 -62.06 1.9 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 75.43 110.294 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . 0.654 ' CB ' ' CD2' ' A' ' 871' ' ' HIS . 29.3 m120 -40.75 132.0 2.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 74.12 109.27 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 2.2 t -108.08 -28.28 9.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 75.01 108.282 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 50.5 m -91.37 34.61 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 72.44 109.997 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . 0.654 ' CD2' ' CB ' ' A' ' 868' ' ' ASN . 2.5 m-70 -122.42 107.47 12.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.085 . . . . 73.33 109.588 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 -103.58 148.31 26.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 72.35 109.295 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.416 ' NE1' ' HB3' ' A' ' 864' ' ' CYS . 43.0 m0 -110.86 -52.5 2.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 73.02 107.996 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -148.49 -152.29 5.67 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.438 1.086 . . . . 50.44 110.987 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . 0.431 ' CG2' ' HD3' ' A' ' 858' ' ' LYS . 1.6 pp -129.19 176.28 8.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.521 0.777 . . . . 75.01 109.282 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -112.33 117.74 33.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 71.0 109.597 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . 0.467 HG23 ' CG2' ' A' ' 886' ' ' VAL . 27.5 m -125.9 169.36 17.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.538 1.149 . . . . 75.51 109.278 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . 0.4 ' HG2' ' N ' ' A' ' 879' ' ' TYR . 0.1 OUTLIER -139.07 145.15 39.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 73.52 109.247 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.785 ' CE1' ' CZ ' ' A' ' 856' ' ' PHE . 14.7 m-30 -120.4 164.04 16.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 74.4 111.011 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 26.4 mmtm -58.25 -17.55 20.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 72.45 109.3 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 7.2 m -91.31 -70.18 0.7 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.455 1.097 . . . . 74.24 110.439 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . 0.547 ' CZ ' ' HB3' ' A' ' 920' ' ' PRO . 20.5 m-85 -141.27 173.64 11.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 74.34 111.035 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 22.5 tt0 -112.48 118.92 36.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 75.43 110.304 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . . . . . . . . . 1.1 pp -153.86 156.1 31.82 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 74.51 109.332 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 155.6 43.13 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.543 1.812 . . . . 73.22 111.025 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . 0.48 ' CG2' ' OH ' ' A' ' 879' ' ' TYR . 56.6 t -120.98 126.3 75.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.436 1.085 . . . . 74.24 109.282 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . 0.498 ' CG2' ' CE2' ' A' ' 892' ' ' PHE . 39.8 mt -111.16 167.44 5.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.133 . . . . 65.53 109.291 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.92 165.05 11.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 70.51 109.367 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . 0.555 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 7.4 tp -76.37 -17.2 15.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 75.32 109.288 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -108.05 9.2 28.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 63.43 110.274 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 6.1 m -78.31 -39.0 41.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.12 . . . . 74.43 109.983 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . 0.498 ' CE2' ' CG2' ' A' ' 887' ' ' ILE . 1.4 p90 -135.03 165.33 25.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 73.33 110.994 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . 0.401 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.0 OUTLIER -96.99 168.08 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 75.32 109.306 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . 0.515 ' CG1' ' O ' ' A' ' 894' ' ' VAL . 0.6 OUTLIER -123.35 112.36 33.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 75.24 109.265 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 807' ' ' LYS . 27.3 tt0 -111.82 107.66 16.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 62.13 110.266 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.407 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -62.03 144.25 55.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 73.43 109.298 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -89.91 -17.35 8.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 75.21 109.282 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -90.36 -18.98 24.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 74.33 109.255 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 899' ' ' THR . . . . . 0.48 ' OG1' ' CG1' ' A' ' 901' ' ' VAL . 4.2 p -117.95 -29.69 5.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.11 . . . . 72.1 110.422 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 66.24 26.68 72.61 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.492 1.12 . . . . 72.33 110.967 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . 0.48 ' CG1' ' OG1' ' A' ' 899' ' ' THR . 7.2 p -111.55 130.77 64.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.516 0.774 . . . . 75.22 109.313 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -88.97 151.52 22.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.57 1.169 . . . . 71.12 110.284 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 87.0 m -154.15 136.71 15.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 71.42 110.39 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . 0.592 ' CD2' ' CD ' ' A' ' 811' ' ' ARG . 0.0 OUTLIER -114.6 108.72 17.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 72.42 109.325 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . 0.553 ' CD2' ' HB3' ' A' ' 910' ' ' ASP . 5.0 m-30 -68.35 -170.29 0.19 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 75.31 111.021 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 20.6 p -129.68 -47.7 1.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.13 . . . . 73.54 109.992 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . 0.417 ' HE2' ' CZ3' ' A' ' 908' ' ' TRP . 0.0 OUTLIER -129.89 155.31 46.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 75.23 109.273 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.591 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 13.0 m-90 -65.41 -14.12 60.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 74.2 108.02 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 6.5 ptmm? -65.84 -13.03 58.77 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 74.31 109.292 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . 0.553 ' HB3' ' CD2' ' A' ' 905' ' ' TYR . 30.7 t0 -91.43 -1.2 57.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 75.22 109.286 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . 0.591 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -75.18 156.39 35.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 75.43 110.959 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 9.8 t60 -135.16 10.76 3.55 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 74.31 109.587 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . 0.581 ' CZ ' ' CG1' ' A' ' 823' ' ' VAL . 0.9 OUTLIER -71.29 -165.46 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 74.53 111.05 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 7.5 pt-20 -139.38 152.93 47.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 74.24 110.347 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . 0.4 ' CB ' ' HG3' ' A' ' 828' ' ' GLU . 5.0 ptmt -69.07 131.54 45.17 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 64.42 109.267 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.482 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 35.2 mt -136.41 141.03 34.28 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 73.5 109.309 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.482 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.0 116.13 4.49 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.492 1.785 . . . . 65.24 111.009 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.662 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 2.6 t80 -53.82 111.76 0.8 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 74.52 111.031 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -85.17 132.65 44.74 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 71.41 109.259 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . 0.547 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -75.01 -18.21 18.88 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.505 1.792 . . . . 60.2 111.0 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -66.71 -18.68 65.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 74.0 109.272 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -91.5 -30.65 16.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 74.43 110.313 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 923' ' ' MET . . . . . 0.465 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 30.6 ttm -54.22 -55.31 29.28 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.132 . . . . 73.21 110.991 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -164.11 176.75 8.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 73.25 109.973 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 27.0 ttmt . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.136 . . . . 73.4 109.305 179.987 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . 0.461 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 1.5 t-20 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.338 -0.615 . . . . 72.12 109.338 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.461 ' N ' ' ND2' ' A' ' 805' ' ' ASN . 1.9 ttpm? -136.34 150.58 48.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 75.2 109.276 -179.927 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.463 ' O ' ' N ' ' A' ' 895' ' ' GLU . 30.7 ttmt -96.85 149.84 21.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 72.35 109.295 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . 0.42 ' CD2' HG13 ' A' ' 894' ' ' VAL . 5.6 mp -123.6 162.89 22.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 75.11 109.239 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . 0.406 ' HB2' ' CG2' ' A' ' 893' ' ' VAL . 6.3 mp -137.99 168.02 20.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.127 . . . . 74.45 109.307 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.438 ' O ' ' N ' ' A' ' 814' ' ' LYS . 8.0 t -104.49 107.7 18.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 74.4 108.304 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . 0.416 ' O ' ' CD ' ' A' ' 814' ' ' LYS . 57.8 ttt180 -42.74 -26.98 0.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 73.52 110.303 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.522 ' HD3' ' CD2' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -43.76 -78.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 74.33 109.277 -179.977 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 18.6 t -115.91 21.34 13.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 62.25 108.326 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.8 mmmm 47.05 69.62 0.48 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 74.24 109.269 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -137.74 150.95 47.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.126 . . . . 60.05 109.281 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . . . . . . . . . 1.9 tm? -40.04 132.0 1.91 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 71.55 109.263 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -117.88 -48.12 2.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 70.42 109.283 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -174.52 -173.39 0.75 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.13 . . . . 74.44 108.31 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 84.8 m-85 -124.94 145.3 49.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 74.01 111.029 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 820' ' ' THR . . . . . 0.476 ' HA ' ' CG1' ' A' ' 823' ' ' VAL . 0.7 OUTLIER -60.95 -25.83 67.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 74.23 110.436 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -68.43 -10.67 56.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 74.41 109.279 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . 0.433 ' CB ' HG11 ' A' ' 833' ' ' VAL . 0.5 OUTLIER -114.42 -24.59 8.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 65.21 109.265 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . 0.476 ' CG1' ' HA ' ' A' ' 820' ' ' THR . 0.5 OUTLIER -72.93 116.67 15.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 75.45 109.297 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -133.67 142.46 48.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 74.02 110.292 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -105.08 141.55 20.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 74.22 109.318 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . . . . . . . . . 3.4 mt -80.22 87.98 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 74.21 109.291 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 55.74 25.36 8.22 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 1.14 . . . . 74.04 110.317 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . 0.452 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 14.8 mt-10 71.0 44.72 0.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.542 1.151 . . . . 73.23 110.3 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 58.8 m -113.32 -38.36 4.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 74.21 108.341 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.505 ' CG ' HG12 ' A' ' 886' ' ' VAL . 20.2 m80 -151.04 164.11 37.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 72.25 109.594 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . . . . . . . . . 20.3 m-85 -107.88 124.42 50.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 70.34 111.029 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 832' ' ' THR . . . . . 0.445 ' OG1' ' N ' ' A' ' 833' ' ' VAL . 0.0 OUTLIER -141.65 170.96 14.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 70.04 110.423 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . 0.567 ' HB ' ' CD2' ' A' ' 838' ' ' PHE . 2.4 t -139.8 148.76 22.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 74.34 109.329 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.692 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 1.7 mt -107.52 -176.7 3.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 71.24 109.329 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 86.81 117.71 1.09 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.484 1.115 . . . . 61.45 111.065 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 9.3 p-10 -53.74 -22.06 8.5 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 0.791 . . . . 73.22 109.293 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -57.28 -42.4 81.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 75.15 109.28 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . 0.567 ' CD2' ' HB ' ' A' ' 833' ' ' VAL . 18.1 t80 -86.33 -9.56 56.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 72.32 111.019 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 35.1 mttm -83.66 -16.15 46.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 74.21 109.293 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -100.62 -21.01 15.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 75.42 110.32 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . 0.403 ' SG ' ' O ' ' A' ' 838' ' ' PHE . 13.7 p -68.52 -30.28 69.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 1.08 . . . . 63.3 108.235 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.461 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 1.1 p90 -107.47 -170.01 1.63 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 74.52 110.996 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.465 ' CG1' ' HA ' ' A' ' 865' ' ' ALA . 9.0 m -150.38 160.81 4.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.145 . . . . 74.31 109.272 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.1 p -141.35 123.01 15.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 63.35 109.968 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 10.4 mmm180 -114.22 155.01 46.19 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 74.52 110.32 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.359 1.12 0 O-C-N 124.478 1.778 . . . . 75.54 111.046 179.949 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . 0.68 ' CE2' ' CE1' ' A' ' 879' ' ' TYR . 1.9 m-85 . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.499 0.19 . . . . 75.43 111.012 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -104.87 129.62 53.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 70.24 110.316 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 17.6 pttm -132.3 126.48 33.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 73.05 109.329 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 13.8 mtp85 -132.13 26.26 4.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 73.12 110.308 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -158.67 152.23 23.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.123 . . . . 62.44 109.269 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . 0.466 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 3.3 mppt? -119.23 119.81 35.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 73.5 109.329 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.468 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.2 pp -86.89 139.02 17.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.565 1.165 . . . . 73.25 109.28 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . 0.466 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 32.8 m-85 -133.36 175.48 9.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 74.23 110.968 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . 0.4 ' HB3' ' NE1' ' A' ' 873' ' ' TRP . 14.4 p -77.99 142.65 38.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.57 1.169 . . . . 72.22 108.267 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . 0.465 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -80.21 -15.55 56.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 62.54 109.317 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 14.9 mmt180 -52.77 -178.29 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.576 1.172 . . . . 73.54 110.272 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 61.3 tt0 -53.36 -56.81 13.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 70.22 110.293 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . 0.477 ' CB ' ' CD2' ' A' ' 871' ' ' HIS . 31.9 m-80 -53.95 129.23 33.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 74.13 109.319 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 32.0 m -107.83 -22.13 12.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 64.44 108.303 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 31.0 t -91.39 34.64 0.95 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 75.31 109.994 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . 0.522 ' CD2' ' HD3' ' A' ' 812' ' ' LYS . 5.1 m-70 -129.17 102.13 6.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 74.43 109.592 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 1.1 p-10 -98.77 150.03 22.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 74.22 109.301 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.4 ' NE1' ' HB3' ' A' ' 864' ' ' CYS . 51.8 m0 -106.8 -53.17 2.66 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.979 -1.119 . . . . 72.11 107.979 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -143.03 -145.48 4.44 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.473 1.108 . . . . 71.14 111.032 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . 0.46 ' CD1' HG13 ' A' ' 877' ' ' VAL . 2.3 pp -141.06 158.76 23.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 62.31 109.265 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.468 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.6 t60 -96.46 126.69 41.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.16 . . . . 74.41 109.578 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . 0.547 HG22 ' CE1' ' A' ' 879' ' ' TYR . 10.6 m -133.87 -178.5 2.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 73.53 109.329 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . 0.452 ' HG3' ' CG ' ' A' ' 883' ' ' GLU . 11.2 ttmt -143.14 133.05 24.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.56 1.163 . . . . 75.23 109.285 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.68 ' CE1' ' CE2' ' A' ' 856' ' ' PHE . 14.9 m-30 -110.53 163.22 13.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 73.23 111.032 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 3.4 mppt? -62.8 -14.03 40.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.575 1.172 . . . . 74.34 109.307 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 881' ' ' THR . . . . . 0.581 ' O ' ' CD1' ' A' ' 882' ' ' PHE . 51.7 m -89.36 -66.54 0.91 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 73.22 110.396 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . 0.581 ' CD1' ' O ' ' A' ' 881' ' ' THR . 22.3 m-85 -150.63 173.74 13.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.155 . . . . 73.15 110.977 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . 0.452 ' CG ' ' HG3' ' A' ' 878' ' ' LYS . 29.5 tt0 -101.74 111.4 23.64 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 75.33 110.262 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . 0.566 HG23 ' CZ ' ' A' ' 918' ' ' PHE . 1.2 pp -149.69 154.68 38.06 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.489 1.118 . . . . 75.33 109.312 179.924 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 163.84 34.56 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.472 1.775 . . . . 75.01 110.978 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . 0.505 HG12 ' CG ' ' A' ' 830' ' ' HIS . 2.6 t -116.27 145.72 21.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 72.25 109.281 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . 0.475 ' CD1' ' O ' ' A' ' 886' ' ' VAL . 2.9 mm -136.45 178.87 4.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 71.12 109.327 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . 0.421 ' CG ' ' HB3' ' A' ' 891' ' ' SER . 13.0 ptpt -131.68 -175.1 3.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.113 . . . . 73.43 109.28 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . 0.456 HD12 ' CD2' ' A' ' 905' ' ' TYR . 7.4 tt -87.97 -35.35 8.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 75.44 109.301 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -91.02 33.77 0.94 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 74.03 110.365 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 891' ' ' SER . . . . . 0.421 ' HB3' ' CG ' ' A' ' 888' ' ' LYS . 6.4 p -106.43 -36.45 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.136 . . . . 74.35 110.003 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -137.93 -179.57 5.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 75.03 111.0 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . 0.406 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.1 m -116.4 164.03 13.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 75.33 109.327 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . 0.42 HG13 ' CD2' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -117.52 106.59 20.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 73.23 109.284 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . 0.463 ' N ' ' O ' ' A' ' 807' ' ' LYS . 21.7 tt0 -103.29 98.65 8.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 71.42 110.309 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.402 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -55.48 141.35 37.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 73.22 109.31 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . 0.455 ' CD1' ' HA ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -89.42 -13.93 9.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 75.52 109.317 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -91.19 -22.75 20.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 62.32 109.313 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 899' ' ' THR . . . . . 0.471 ' OG1' ' CG1' ' A' ' 901' ' ' VAL . 10.2 p -115.76 -29.04 6.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 63.55 110.385 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.402 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 69.33 20.24 75.02 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.503 1.127 . . . . 65.34 111.014 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . 0.471 ' CG1' ' OG1' ' A' ' 899' ' ' THR . 7.3 p -105.87 136.51 39.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.485 0.756 . . . . 75.42 109.313 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . 0.407 ' C ' ' OG1' ' A' ' 903' ' ' THR . 6.9 pt20 -99.79 148.74 24.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 73.04 110.299 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 903' ' ' THR . . . . . 0.407 ' OG1' ' C ' ' A' ' 902' ' ' GLN . 2.3 m -153.77 139.09 17.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 75.22 110.346 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -120.66 123.72 43.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 75.11 109.31 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . 0.456 ' CD2' HD12 ' A' ' 889' ' ' ILE . 32.0 m-85 -78.07 -173.53 3.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 73.34 111.041 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 3.6 m -116.43 -53.35 2.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 74.31 109.996 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . 0.45 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -127.28 154.56 44.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 74.33 109.296 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.452 ' O ' ' N ' ' A' ' 911' ' ' PHE . 1.3 m-90 -56.07 -27.55 53.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 72.22 108.016 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . 0.438 ' N ' ' HD2' ' A' ' 909' ' ' LYS . 15.2 mmmt -41.8 -49.66 4.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 64.32 109.29 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -88.56 44.23 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 65.02 109.335 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . 0.452 ' N ' ' O ' ' A' ' 908' ' ' TRP . 2.5 p90 -62.11 157.11 19.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 72.05 111.013 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . 0.421 ' CB ' ' OH ' ' A' ' 905' ' ' TYR . 1.5 t-80 -132.37 23.65 4.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 75.51 109.569 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 49.8 m-85 -125.57 -174.36 3.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.153 . . . . 75.34 111.021 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -135.8 161.97 34.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 75.13 110.284 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . 0.452 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 1.0 OUTLIER -74.41 126.2 30.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 74.43 109.271 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.467 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 39.0 mt -135.09 141.05 36.68 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 74.33 109.368 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.467 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.4 Cg_endo -74.96 119.27 5.59 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.516 1.798 . . . . 75.1 111.038 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.692 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 1.1 t80 -61.92 132.37 52.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 75.5 111.007 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -102.47 126.01 34.38 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 74.44 109.319 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . 0.518 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.2 Cg_endo -74.99 -11.27 21.49 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.495 1.787 . . . . 65.31 111.027 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -73.27 -22.28 60.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.125 . . . . 70.52 109.284 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -80.56 -47.83 13.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 74.52 110.273 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 923' ' ' MET . . . . . 0.448 ' HG3' ' N ' ' A' ' 924' ' ' SER . 5.7 ptp -68.7 -38.43 80.28 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.508 1.13 . . . . 74.5 110.973 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 924' ' ' SER . . . . . 0.448 ' N ' ' HG3' ' A' ' 923' ' ' MET . 12.9 t -96.62 171.98 8.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 71.11 109.975 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 24.1 ttpt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 71.21 109.287 -179.993 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . 0.596 ' ND2' ' H ' ' A' ' 806' ' ' LYS . 3.1 t-20 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.321 -0.622 . . . . 72.02 109.321 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.596 ' H ' ' ND2' ' A' ' 805' ' ' ASN . 25.7 ttpt -155.35 150.44 26.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 73.11 109.292 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . . . . . . . . . 31.4 ttmt -96.83 145.94 25.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 75.22 109.289 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . 0.567 HD22 ' CD1' ' A' ' 892' ' ' PHE . 5.2 mp -122.75 150.45 42.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 75.11 109.306 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . 0.404 ' HB2' ' CG2' ' A' ' 893' ' ' VAL . 4.8 mp -131.66 167.88 18.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.563 1.164 . . . . 74.21 109.258 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.444 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.7 OUTLIER -102.13 107.81 19.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 64.34 108.3 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -41.22 -28.05 0.09 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 75.54 110.295 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.502 ' HG2' ' CG ' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -41.87 -77.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 73.24 109.305 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 49.3 t -120.46 21.67 11.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 73.25 108.365 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 810' ' ' CYS . 0.0 OUTLIER 50.79 66.48 1.16 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.479 1.112 . . . . 74.22 109.31 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . 0.408 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -128.3 145.4 51.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 1.099 . . . . 53.34 109.316 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 815' ' ' ALA . 1.2 tm? -40.18 134.69 1.54 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 71.44 109.322 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -119.91 -48.38 2.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.466 1.104 . . . . 74.43 109.298 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 9.3 p -175.95 -171.84 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 74.24 108.296 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . 0.432 ' O ' ' CG2' ' A' ' 823' ' ' VAL . 85.6 m-85 -124.79 142.03 51.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 74.12 111.041 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 820' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -61.99 -24.34 66.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.148 . . . . 75.03 110.357 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -66.97 -17.27 64.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 43.52 109.32 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 9.3 m-20 -110.92 -28.27 8.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 73.32 109.325 179.952 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . 0.587 ' CG1' ' CE1' ' A' ' 831' ' ' TYR . 12.5 t -73.12 117.96 17.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 74.12 109.281 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 77.3 mtt180 -135.81 146.26 47.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 74.41 110.31 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . 0.513 HG13 ' CD1' ' A' ' 831' ' ' TYR . 1.9 m -101.91 148.52 7.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 73.01 109.281 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . 0.405 ' CG1' ' HB2' ' A' ' 918' ' ' PHE . 3.5 mt -96.57 88.76 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 74.23 109.287 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 63.73 28.09 14.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 73.21 110.31 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . 0.465 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 14.4 mt-10 61.27 41.56 13.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.088 . . . . 74.13 110.316 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 45.8 t -113.52 -38.52 4.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 75.22 108.336 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.562 ' CD2' HG21 ' A' ' 886' ' ' VAL . 35.7 m80 -140.37 163.19 33.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 74.31 109.568 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . 0.597 ' OH ' ' CE2' ' A' ' 913' ' ' PHE . 0.2 OUTLIER -127.19 105.31 8.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 75.43 111.016 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 832' ' ' THR . . . . . 0.508 ' CG2' ' CE1' ' A' ' 918' ' ' PHE . 12.6 t -128.66 -174.15 3.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 74.14 110.38 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . 0.558 ' HB ' ' CE2' ' A' ' 838' ' ' PHE . 12.8 t -138.16 152.05 25.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 74.33 109.239 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.548 HD23 ' CE1' ' A' ' 918' ' ' PHE . 1.5 mp -115.39 163.56 15.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 72.35 109.269 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 103.47 126.97 5.96 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.5 1.125 . . . . 71.33 111.019 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 15.5 t0 -52.49 -36.9 56.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 0.757 . . . . 71.53 109.267 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -48.66 -38.78 22.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.486 1.116 . . . . 73.54 109.287 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . 0.558 ' CE2' ' HB ' ' A' ' 833' ' ' VAL . 11.9 t80 -85.04 -22.91 28.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.11 . . . . 75.54 110.987 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . 0.41 ' NZ ' ' HB3' ' A' ' 839' ' ' LYS . 3.9 mtmp? -70.71 -28.24 64.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 74.02 109.276 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 19.2 pt-20 -95.12 -7.63 38.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.144 . . . . 74.23 110.265 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 7.6 m -80.91 -23.55 38.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 74.52 108.295 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.458 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.8 OUTLIER -122.13 -170.18 2.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 71.24 111.063 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.458 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 12.2 m -153.66 171.53 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 74.33 109.288 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 54.2 p -149.01 131.34 15.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.138 . . . . 74.12 110.004 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 8.1 mmm180 -120.0 146.57 42.45 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 72.22 110.329 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.139 0 O-C-N 124.514 1.797 . . . . 75.25 111.022 179.999 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . 0.739 ' CZ ' ' CG ' ' A' ' 879' ' ' TYR . 6.3 m-85 . . . . . 0 N--CA 1.453 -0.306 0 CA-C-O 120.464 0.173 . . . . 71.22 111.025 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -101.46 97.31 7.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 73.24 110.326 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.23 126.0 30.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 71.23 109.31 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 39.4 mmm-85 -122.94 19.81 10.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 75.23 110.282 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -173.63 155.81 2.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 72.42 109.265 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . 0.418 ' N ' ' HD3' ' A' ' 861' ' ' LYS . 1.8 mppt? -106.3 163.94 12.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 74.45 109.313 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.465 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.3 pp -129.52 146.83 33.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 75.33 109.314 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 23.6 m-85 -147.08 167.81 23.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 74.23 111.0 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . 0.427 ' HB3' ' CZ2' ' A' ' 873' ' ' TRP . 16.2 p -67.57 141.61 56.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 74.43 108.289 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . 0.416 ' CA ' HG11 ' A' ' 843' ' ' VAL . . . -78.24 -14.1 59.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 71.21 109.288 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 867' ' ' GLN . 24.5 mmt-85 -62.09 166.53 4.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 74.24 110.287 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . 0.405 ' C ' ' O ' ' A' ' 866' ' ' ARG . 0.0 OUTLIER -38.06 -46.6 1.03 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 73.43 110.35 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . 0.458 ' HB3' ' CG ' ' A' ' 871' ' ' HIS . 14.0 m120 -52.52 122.77 9.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 74.45 109.294 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 5.0 t -107.77 -24.66 11.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 62.53 108.337 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 29.1 p -95.27 34.66 1.39 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 73.01 110.001 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . 0.502 ' CG ' ' HG2' ' A' ' 812' ' ' LYS . 1.0 OUTLIER -119.63 97.9 5.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.494 1.121 . . . . 71.35 109.604 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -103.65 129.93 51.03 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 74.11 109.301 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.442 ' NE1' ' SG ' ' A' ' 810' ' ' CYS . 20.3 m0 -94.62 -52.42 4.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 73.54 107.991 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -146.17 -140.18 3.44 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.522 1.139 . . . . 75.41 110.993 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . 0.456 ' CD1' HG13 ' A' ' 886' ' ' VAL . 1.5 pp -137.18 176.46 7.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.454 0.738 . . . . 74.2 109.316 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.465 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.4 t60 -111.24 123.36 50.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.12 . . . . 74.53 109.592 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . 0.512 ' CG1' ' CG1' ' A' ' 886' ' ' VAL . 1.0 OUTLIER -132.28 163.92 36.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 70.25 109.292 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . 0.465 ' HD2' ' CB ' ' A' ' 883' ' ' GLU . 5.4 tttt -156.36 144.52 19.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 73.53 109.289 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.739 ' CG ' ' CZ ' ' A' ' 856' ' ' PHE . 0.5 OUTLIER -146.09 164.52 31.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 75.14 110.975 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . 0.427 ' O ' ' C ' ' A' ' 881' ' ' THR . 9.4 mptt -39.18 -64.1 0.49 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 75.51 109.315 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 881' ' ' THR . . . . . 0.506 ' HB ' ' CD2' ' A' ' 879' ' ' TYR . 1.4 m -36.82 -74.44 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 72.54 110.427 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . . . . . . . . . 30.2 m-85 -141.23 168.06 20.68 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 74.42 110.988 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . 0.508 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 4.9 pt-20 -125.27 104.05 8.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 64.24 110.301 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . 0.562 HG12 ' CE2' ' A' ' 918' ' ' PHE . 0.3 OUTLIER -159.38 162.52 25.48 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 72.41 109.351 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 147.35 33.85 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.447 1.762 . . . . 72.04 111.019 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . 0.562 HG21 ' CD2' ' A' ' 830' ' ' HIS . 0.2 OUTLIER -113.98 133.41 60.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 72.21 109.238 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . 0.457 HG22 ' CB ' ' A' ' 891' ' ' SER . 1.2 mt -119.06 -176.38 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 74.42 109.276 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . 0.441 ' CG ' ' OG ' ' A' ' 891' ' ' SER . 9.9 ptpt -120.88 -174.78 2.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 73.31 109.311 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -86.66 -31.74 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 74.21 109.322 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -92.85 26.0 2.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 74.42 110.306 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 891' ' ' SER . . . . . 0.457 ' CB ' HG22 ' A' ' 887' ' ' ILE . 1.0 OUTLIER -92.91 -34.52 13.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.462 1.101 . . . . 72.03 110.03 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . 0.567 ' CD1' HD22 ' A' ' 808' ' ' LEU . 0.6 OUTLIER -144.21 165.75 26.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 74.52 111.015 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . 0.404 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.2 m -97.15 164.77 2.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 73.12 109.306 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -122.12 110.31 26.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 74.4 109.247 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 61.8 tt0 -110.5 97.16 6.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 74.53 110.312 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -48.33 140.2 7.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 74.43 109.292 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . 0.449 ' CD1' ' HA ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -88.69 -8.93 10.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 73.04 109.266 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -91.73 -11.69 36.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 73.25 109.276 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 2.4 p -135.8 -47.16 0.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.586 1.179 . . . . 64.32 110.406 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.459 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 94.46 18.96 33.94 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.467 1.104 . . . . 44.21 111.001 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 4.7 t -90.48 114.94 28.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.517 0.775 . . . . 75.51 109.292 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . 0.417 HE22 ' NZ ' ' A' ' 814' ' ' LYS . 0.7 OUTLIER -90.04 147.74 23.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 74.5 110.28 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.4 m -152.97 148.57 27.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 72.33 110.399 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -137.48 116.74 12.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 75.34 109.245 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . 0.568 ' CD1' ' HB3' ' A' ' 910' ' ' ASP . 5.0 m-85 -100.45 169.08 9.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 75.53 111.022 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 36.9 m -112.3 -17.96 12.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 73.21 109.993 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -111.18 155.17 23.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 74.1 109.313 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.588 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 5.8 m95 -78.98 -21.67 46.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.125 . . . . 74.13 107.979 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.08 -17.42 64.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 73.34 109.273 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . 0.568 ' HB3' ' CD1' ' A' ' 905' ' ' TYR . 12.1 m-20 -82.76 -11.44 58.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 73.32 109.303 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . 0.588 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -62.6 157.06 21.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 75.45 111.017 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 5.0 m-70 -132.08 43.14 3.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 74.52 109.585 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . 0.597 ' CE2' ' OH ' ' A' ' 831' ' ' TYR . 2.7 m-85 -120.63 -161.46 0.89 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 75.45 111.02 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -152.89 165.48 35.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.453 1.096 . . . . 64.35 110.319 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . 0.465 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 0.0 OUTLIER -69.84 127.04 31.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 64.32 109.349 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.466 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 14.1 mt -133.44 142.3 43.6 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.15 . . . . 70.0 109.263 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.466 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.4 Cg_endo -75.0 116.27 4.54 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.508 1.794 . . . . 75.31 110.984 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.562 ' CE2' HG12 ' A' ' 884' ' ' ILE . 7.4 t80 -55.99 104.92 0.15 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 72.42 110.954 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -73.83 122.08 86.71 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 73.54 109.278 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -15.07 20.99 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.454 1.765 . . . . 74.33 110.99 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -69.2 -27.19 65.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 74.52 109.291 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . 0.431 ' HB2' ' CD2' ' A' ' 834' ' ' LEU . 2.3 mt-10 -82.99 -49.71 9.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 70.33 110.307 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 923' ' ' MET . . . . . . . . . . . . . 3.1 ttm -40.73 -46.58 2.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 74.31 110.971 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 8.3 t -151.0 176.33 11.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 74.02 109.975 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 1.6 ttpm? . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.113 . . . . 73.31 109.337 179.97 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . 0.46 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.3 t-20 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.331 -0.618 . . . . 63.44 109.331 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.481 ' NZ ' ' HD1' ' A' ' 912' ' ' HIS . 16.7 ttpt -126.49 151.83 47.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 74.5 109.288 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 895' ' ' GLU . 22.8 ttmt -96.5 159.21 15.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.15 . . . . 75.32 109.348 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . . . . . . . . . 5.3 mp -129.35 146.96 51.14 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 73.04 109.284 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . 0.442 ' HB2' ' CG2' ' A' ' 893' ' ' VAL . 5.9 mp -127.41 163.29 24.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 65.45 109.301 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.592 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 1.6 t -102.87 112.17 24.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 54.4 108.295 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 28.5 ttt-85 -43.74 -26.49 0.25 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 74.14 110.307 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.513 ' HD2' ' CG ' ' A' ' 871' ' ' HIS . 0.1 OUTLIER -40.85 -74.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 72.3 109.271 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 19.7 p -123.7 21.06 9.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 74.43 108.286 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.409 ' N ' ' O ' ' A' ' 810' ' ' CYS . 2.7 mmmm 51.7 65.42 1.5 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.527 1.142 . . . . 73.43 109.307 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . 0.406 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -131.64 146.0 51.96 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.464 1.103 . . . . 74.24 109.345 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . 0.428 ' C ' ' CD1' ' A' ' 816' ' ' LEU . 1.4 tm? -40.0 137.58 0.94 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 71.14 109.293 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -123.06 -44.3 2.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 72.13 109.277 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -174.98 -173.99 0.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 54.52 108.303 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 49.6 m-85 -123.19 157.61 32.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 75.14 110.978 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 820' ' ' THR . . . . . 0.453 ' HA ' ' CG1' ' A' ' 823' ' ' VAL . 0.6 OUTLIER -79.56 -12.94 59.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 71.53 110.395 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -76.85 -7.95 56.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 75.21 109.296 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 66.0 m-20 -123.82 -0.86 8.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 73.4 109.315 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . 0.467 ' CG2' HG11 ' A' ' 833' ' ' VAL . 1.0 OUTLIER -92.04 122.1 43.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.148 . . . . 75.54 109.282 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . 0.451 ' HD3' ' CG2' ' A' ' 916' ' ' ILE . 29.6 mtt180 -140.39 117.5 11.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 75.41 110.337 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . 0.614 ' CG1' ' CD1' ' A' ' 831' ' ' TYR . 5.7 m -78.88 142.34 14.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 70.22 109.324 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . 0.487 ' HB ' ' CD2' ' A' ' 830' ' ' HIS . 3.4 mt -85.56 83.19 2.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 75.01 109.298 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 16.6 mt-10 73.23 19.66 3.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.558 1.162 . . . . 73.55 110.349 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . 0.468 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 18.1 mt-10 66.08 33.65 7.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 71.13 110.279 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . 0.565 ' HB3' ' CD2' ' A' ' 830' ' ' HIS . 43.5 t -109.38 -27.56 9.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 74.44 108.31 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.602 ' N ' ' CD2' ' A' ' 830' ' ' HIS . 0.0 OUTLIER -143.59 164.35 30.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 62.32 109.615 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . 0.614 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 8.5 m-85 -118.91 104.85 10.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 75.03 110.997 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 9.8 p -135.42 164.75 27.06 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.495 1.122 . . . . 74.33 110.422 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . 0.467 HG11 ' CG2' ' A' ' 823' ' ' VAL . 1.0 OUTLIER -135.26 165.93 29.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.45 1.094 . . . . 74.13 109.275 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.57 HD22 ' CE1' ' A' ' 918' ' ' PHE . 0.3 OUTLIER -121.83 168.58 11.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 74.53 109.313 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . 0.598 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 102.54 145.45 15.86 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.473 1.108 . . . . 71.45 111.002 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 8.0 p-10 -80.22 -11.77 59.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.446 0.733 . . . . 73.05 109.311 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . 0.422 ' O ' ' CG ' ' A' ' 840' ' ' GLU . . . -57.49 -41.01 79.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 61.11 109.314 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . 0.598 ' CD2' ' O ' ' A' ' 835' ' ' GLY . 0.6 OUTLIER -86.47 -22.57 26.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 71.22 111.013 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . 0.571 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 21.3 mtmt -59.89 -23.94 63.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 64.52 109.267 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . 0.422 ' CG ' ' O ' ' A' ' 837' ' ' ALA . 9.3 pt-20 -91.77 -12.05 34.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 72.33 110.298 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 79.3 m -88.51 -20.57 24.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 74.44 108.281 -179.937 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.571 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.1 OUTLIER -124.46 -172.77 2.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 64.31 111.017 179.949 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.485 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 7.8 m -152.23 167.18 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 64.21 109.296 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -135.29 116.2 14.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 73.51 110.022 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . 0.507 ' HG2' ' CD1' ' A' ' 863' ' ' PHE . 6.2 mmm-85 -126.55 101.79 26.95 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 75.43 110.294 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.164 0 O-C-N 124.482 1.78 . . . . 64.43 110.979 -179.974 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . 0.674 ' CZ ' ' CE2' ' A' ' 879' ' ' TYR . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 CA-C-O 120.489 0.185 . . . . 71.31 110.992 . . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -104.45 94.84 5.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 71.33 110.326 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 9.1 mtmt -77.18 101.49 6.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 74.44 109.29 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 14.7 ttt180 -96.58 1.99 51.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 63.31 110.285 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -178.93 143.44 0.22 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 74.23 109.295 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . 0.456 ' HG3' ' CG2' ' A' ' 875' ' ' ILE . 0.0 OUTLIER -97.99 160.95 13.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 74.32 109.315 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.557 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.1 pp -125.47 152.27 32.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 74.13 109.281 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . 0.557 ' CD1' ' C ' ' A' ' 862' ' ' ILE . 1.6 m-85 -150.63 177.1 10.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 74.34 110.969 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 14.1 p -73.71 127.32 32.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 71.3 108.289 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . 0.424 ' CB ' HG11 ' A' ' 843' ' ' VAL . . . -67.77 -13.09 61.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.087 . . . . 71.45 109.316 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -62.37 -175.44 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 75.14 110.303 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 14.2 tp60 -55.71 -51.97 65.5 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 72.33 110.282 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 3.5 m-20 -42.68 119.85 1.56 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.497 1.123 . . . . 62.03 109.291 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 3.6 t -108.37 -21.46 12.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 72.41 108.307 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 16.1 p -96.9 34.51 1.7 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 74.43 110.028 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . 0.513 ' CG ' ' HD2' ' A' ' 812' ' ' LYS . 63.1 t60 -125.89 111.92 15.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 75.14 109.621 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 8.0 p-10 -100.86 117.46 34.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.142 . . . . 75.4 109.35 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.592 ' CZ2' ' SG ' ' A' ' 810' ' ' CYS . 24.1 m0 -75.15 -58.33 3.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 75.14 108.001 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -153.25 -134.89 2.07 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.511 1.132 . . . . 74.01 111.006 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . 0.456 ' CG2' ' HG3' ' A' ' 861' ' ' LYS . 1.5 pp -149.69 156.69 6.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.496 0.762 . . . . 73.2 109.269 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.462 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 5.9 t-80 -106.94 107.76 18.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 74.44 109.579 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . . . . . . . . . 19.0 m -103.6 -170.67 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 71.43 109.306 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 10.5 tmtt? -145.59 129.22 17.1 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 71.32 109.312 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.674 ' CE2' ' CZ ' ' A' ' 856' ' ' PHE . 6.9 m-85 -101.64 165.19 11.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 71.2 111.036 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 2.3 mptp? -74.3 -1.69 21.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 74.3 109.293 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -109.39 -49.27 3.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 71.31 110.391 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . 0.604 ' CD1' ' CE ' ' A' ' 923' ' ' MET . 6.0 m-85 -151.47 174.2 13.67 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.53 1.144 . . . . 73.22 110.966 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -121.95 113.72 19.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 71.54 110.261 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . 0.56 HG12 ' CZ ' ' A' ' 918' ' ' PHE . 0.8 OUTLIER -156.45 160.87 30.46 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.47 1.106 . . . . 75.03 109.273 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . 0.429 ' HD3' ' NE2' ' A' ' 876' ' ' HIS . 18.2 Cg_endo -75.0 164.55 33.13 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.521 1.801 . . . . 75.12 111.002 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . . . . . . . . . 16.0 t -134.4 135.1 54.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.087 . . . . 72.14 109.272 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . 0.416 HG23 ' CE2' ' A' ' 892' ' ' PHE . 2.7 mm -123.89 179.83 2.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 73.1 109.339 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -109.24 -170.61 1.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 65.25 109.294 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -96.69 -30.45 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 75.23 109.319 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -93.26 6.22 48.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 71.43 110.284 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 41.2 t -72.25 -36.62 69.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 75.31 110.032 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . 0.416 ' CE2' HG23 ' A' ' 887' ' ' ILE . 0.6 OUTLIER -141.96 169.05 18.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 73.25 111.011 179.928 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . 0.442 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.2 m -95.56 164.67 2.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 75.31 109.299 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . 0.504 ' CG1' ' O ' ' A' ' 894' ' ' VAL . 1.2 p -120.9 111.49 31.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 74.31 109.298 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . 0.434 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.9 tt0 -110.98 119.74 40.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 70.44 110.283 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -75.95 141.41 42.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.11 . . . . 70.54 109.289 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -89.29 -6.62 10.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 71.21 109.334 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.53 -25.22 14.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 75.21 109.338 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 899' ' ' THR . . . . . 0.481 ' OG1' ' CG1' ' A' ' 901' ' ' VAL . 15.3 p -114.71 -29.19 6.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 71.32 110.355 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . . . . . . . . . . . 68.85 27.29 74.0 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.483 1.115 . . . . 65.52 111.0 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . 0.481 ' CG1' ' OG1' ' A' ' 899' ' ' THR . 6.1 p -111.6 126.23 68.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.445 0.732 . . . . 75.22 109.294 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 9.1 pt20 -96.93 149.59 21.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 74.31 110.305 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.3 m -153.87 141.9 20.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 65.34 110.411 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -121.32 129.6 53.19 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 64.21 109.294 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . 0.432 ' HB3' ' CB ' ' A' ' 910' ' ' ASP . 7.1 m-85 -104.82 -170.98 1.84 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 75.54 111.021 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 11.9 t -127.74 -53.11 1.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.455 1.097 . . . . 75.33 109.978 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.7 159.76 15.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 73.14 109.329 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.597 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 49.5 m0 -72.07 -27.44 62.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 74.14 108.003 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 4.9 ptpt -69.37 -16.05 63.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 75.04 109.28 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . 0.432 ' CB ' ' HB3' ' A' ' 905' ' ' TYR . 1.7 m-20 -86.29 -9.72 55.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 75.01 109.247 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -62.42 156.89 21.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.437 1.086 . . . . 72.41 110.979 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . 0.485 ' CG ' ' O ' ' A' ' 912' ' ' HIS . 43.1 t-80 -121.24 25.17 9.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 74.32 109.581 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 33.0 m-85 -99.86 -169.24 1.71 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.103 . . . . 74.45 111.026 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -135.73 164.51 27.72 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 64.54 110.309 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . 0.468 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 3.3 ptpp? -81.06 126.71 31.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 75.22 109.295 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.451 ' CG2' ' HD3' ' A' ' 824' ' ' ARG . 20.9 mt -135.73 134.78 20.99 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.123 . . . . 62.03 109.343 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.417 ' HD3' ' HA ' ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.02 113.92 3.91 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.55 1.816 . . . . 71.14 110.995 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.57 ' CE1' HD22 ' A' ' 834' ' ' LEU . 11.2 t80 -41.92 100.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.429 1.081 . . . . 75.41 111.008 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 9.8 m-20 -75.53 128.3 84.31 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 65.43 109.262 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . 0.523 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -74.99 -18.29 18.87 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.484 1.781 . . . . 75.45 111.011 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -64.37 -25.02 67.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 74.2 109.287 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . 0.463 ' HB2' ' CD2' ' A' ' 834' ' ' LEU . 2.2 mt-10 -82.84 -32.04 27.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 72.22 110.27 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 923' ' ' MET . . . . . 0.604 ' CE ' ' CD1' ' A' ' 882' ' ' PHE . 18.5 tpp -57.93 -63.0 1.41 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.147 . . . . 74.52 111.014 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.2 m -144.4 159.21 43.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 74.32 109.958 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 21.2 ttpp . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.105 . . . . 73.32 109.289 179.999 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . 0.497 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 1.4 t-20 . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.293 -0.632 . . . . 75.11 109.293 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.542 ' CE ' ' NE2' ' A' ' 912' ' ' HIS . 12.4 ttpt -124.98 151.37 45.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 72.43 109.342 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.468 ' CG ' ' N ' ' A' ' 808' ' ' LEU . 20.3 ttpt -96.74 163.08 13.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 73.31 109.294 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . 0.468 ' N ' ' CG ' ' A' ' 807' ' ' LYS . 6.5 mp -129.41 153.1 48.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 74.1 109.268 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 2.9 mp -129.95 164.36 24.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 73.23 109.338 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.403 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.7 t -100.75 107.56 19.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 75.32 108.267 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 57.0 ttt180 -42.15 -27.57 0.14 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 74.34 110.3 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.496 ' HG3' ' CG ' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -40.4 -74.61 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 75.23 109.256 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 2.3 t -125.04 22.62 7.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 53.41 108.324 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.403 ' N ' ' O ' ' A' ' 810' ' ' CYS . 0.9 OUTLIER 51.03 69.19 0.68 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 74.13 109.258 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . 0.402 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -132.02 144.37 50.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 75.43 109.251 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 815' ' ' ALA . 1.3 tm? -40.12 127.89 2.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 63.22 109.281 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -113.14 -49.17 2.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 73.12 109.287 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.4 p -176.29 -175.58 0.7 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 75.42 108.295 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 96.4 m-85 -123.22 146.2 48.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 75.02 110.956 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 820' ' ' THR . . . . . 0.517 ' OG1' ' CZ ' ' A' ' 913' ' ' PHE . 0.7 OUTLIER -72.59 -4.13 28.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 72.33 110.415 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . 0.422 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -71.19 -20.94 62.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 72.1 109.336 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . 0.606 ' CG ' ' CZ ' ' A' ' 838' ' ' PHE . 0.9 OUTLIER -111.0 -24.73 10.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 62.22 109.293 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . . . . . . . . . 12.4 t -72.74 113.67 10.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 72.45 109.287 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . 0.442 ' NH1' ' OE2' ' A' ' 922' ' ' GLU . 0.2 OUTLIER -129.94 123.57 31.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 74.35 110.251 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . 0.555 HG11 ' CD1' ' A' ' 831' ' ' TYR . 3.8 m -75.91 142.46 14.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.135 . . . . 75.2 109.307 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . 0.57 HG21 ' CE2' ' A' ' 879' ' ' TYR . 3.7 mt -92.64 82.79 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 74.24 109.315 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 36.3 mm-40 67.76 38.25 2.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 75.52 110.303 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 50.65 42.76 27.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 74.32 110.345 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 12.5 m -115.09 -39.37 3.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 75.44 108.309 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . . . . . . . . . 5.4 m80 -161.47 147.83 14.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 75.33 109.626 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . 0.555 ' CD1' HG11 ' A' ' 825' ' ' VAL . 21.3 m-85 -87.85 142.83 27.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 73.01 111.025 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 832' ' ' THR . . . . . 0.496 ' CG2' ' O ' ' A' ' 831' ' ' TYR . 23.3 p -156.96 126.23 6.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 52.53 110.388 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . 0.582 HG21 ' CD2' ' A' ' 838' ' ' PHE . 0.2 OUTLIER -111.34 157.45 12.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 75.1 109.334 179.962 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.58 ' CD2' ' N ' ' A' ' 834' ' ' LEU . 0.2 OUTLIER -140.27 167.49 22.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 72.1 109.315 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 133.15 126.82 2.73 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.536 1.148 . . . . 75.03 111.038 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -55.86 -30.28 61.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 0.763 . . . . 71.23 109.312 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -66.67 -28.33 68.37 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.12 . . . . 55.2 109.279 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . 0.606 ' CZ ' ' CG ' ' A' ' 822' ' ' ASP . 6.2 m-85 -86.51 -22.84 26.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 74.2 111.01 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . 0.429 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 63.9 mttm -61.87 -29.18 70.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 73.3 109.281 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 1.5 pt-20 -95.8 -7.77 36.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.43 1.081 . . . . 71.52 110.292 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 96.0 m -87.62 -10.11 52.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 71.41 108.309 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.465 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.2 OUTLIER -137.12 -171.66 3.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 74.4 110.987 -179.939 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.465 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 19.2 m -142.92 168.83 13.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 75.45 109.296 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 844' ' ' SER . . . . . 0.492 ' O ' ' CZ ' ' A' ' 845' ' ' ARG . 60.0 p -133.89 120.36 20.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 75.05 109.959 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . 0.566 ' HG3' ' CE1' ' A' ' 863' ' ' PHE . 1.4 mmp_? -105.79 133.42 20.2 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.128 . . . . 74.11 110.312 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.157 0 O-C-N 124.494 1.787 . . . . 63.14 110.966 -179.978 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 . . . . . 0 N--CA 1.453 -0.285 0 CA-C-O 120.51 0.195 . . . . 75.21 111.028 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -90.02 94.73 9.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 72.14 110.25 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 12.2 pttm -98.86 124.58 43.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.147 . . . . 75.21 109.327 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 1.5 mpt_? -116.0 -0.79 12.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 61.32 110.283 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . 0.504 ' O ' ' CB ' ' A' ' 876' ' ' HIS . . . -164.1 121.33 1.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 63.1 109.241 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . 0.445 ' HG3' ' CG2' ' A' ' 875' ' ' ILE . 9.4 mptt -76.5 176.51 8.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 72.55 109.299 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.576 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.6 pp -153.77 148.26 13.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.124 . . . . 73.14 109.247 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . 0.576 ' CD1' ' C ' ' A' ' 862' ' ' ILE . 4.5 m-85 -144.7 177.59 8.59 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.47 1.106 . . . . 74.12 110.997 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 7.3 m -62.09 145.05 54.38 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.115 . . . . 74.14 108.283 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . 0.445 ' HB3' ' CA ' ' A' ' 842' ' ' PHE . . . -92.69 -11.69 33.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 74.02 109.313 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -60.61 -170.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 74.12 110.29 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 49.0 mt-30 -66.47 -9.79 37.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 74.12 110.271 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 11.7 m-80 -98.93 129.59 45.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 72.41 109.275 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 36.4 t -110.36 -34.21 6.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 70.01 108.31 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 2.1 p -59.76 -15.58 21.27 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.435 1.085 . . . . 65.12 110.003 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . 0.496 ' CG ' ' HG3' ' A' ' 812' ' ' LYS . 3.4 m-70 -85.48 102.95 13.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 75.33 109.626 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . 0.483 ' CB ' ' CD2' ' A' ' 863' ' ' PHE . 1.1 p-10 -104.02 133.4 49.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 72.11 109.313 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.447 ' HB2' ' CD1' ' A' ' 862' ' ' ILE . 33.4 m0 -77.91 -62.18 1.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 72.24 108.006 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . 0.505 ' O ' ' CG2' ' A' ' 875' ' ' ILE . . . -164.71 -103.16 0.17 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.448 1.093 . . . . 73.04 110.997 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . 0.505 ' CG2' ' O ' ' A' ' 874' ' ' GLY . 0.7 OUTLIER -163.82 175.92 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.495 0.762 . . . . 75.02 109.244 -180.0 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.504 ' CB ' ' O ' ' A' ' 860' ' ' ALA . 1.8 t60 -111.42 111.42 22.44 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.493 1.12 . . . . 73.42 109.591 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . 0.469 HG22 ' CG2' ' A' ' 886' ' ' VAL . 28.5 m -107.75 -170.23 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 72.04 109.292 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 57.3 tttp -141.58 152.72 44.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 73.54 109.29 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.57 ' CE2' HG21 ' A' ' 826' ' ' ILE . 3.1 t80 -134.72 163.39 29.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 73.41 111.016 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.89 -16.19 27.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 71.12 109.284 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 881' ' ' THR . . . . . 0.586 ' C ' ' CD1' ' A' ' 882' ' ' PHE . 2.3 m -94.73 -67.88 0.83 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.533 1.146 . . . . 75.23 110.399 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . 0.586 ' CD1' ' C ' ' A' ' 881' ' ' THR . 21.1 m-85 -148.37 173.0 13.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 73.03 110.955 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . 0.468 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 10.0 pt-20 -102.49 113.02 26.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 71.25 110.317 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . 0.572 HG22 ' CZ ' ' A' ' 918' ' ' PHE . 0.1 OUTLIER -139.54 160.19 62.51 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.509 1.131 . . . . 73.31 109.296 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 135.33 18.79 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.494 1.787 . . . . 72.22 110.992 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . 0.469 ' CG2' HG22 ' A' ' 877' ' ' VAL . 2.7 t -110.86 108.36 25.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.461 1.1 . . . . 74.23 109.334 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . 0.412 ' CG2' ' O ' ' A' ' 873' ' ' TRP . 2.8 mm -104.87 172.52 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.155 . . . . 74.22 109.307 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . 0.492 ' CG ' ' OG ' ' A' ' 891' ' ' SER . 9.2 ptpp? -94.01 -178.5 4.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 75.52 109.282 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . 0.542 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 0.3 OUTLIER -96.28 -26.64 4.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 74.31 109.288 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . 0.416 ' CG ' ' HD3' ' A' ' 888' ' ' LYS . 8.8 pt-20 -95.59 33.86 1.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 73.53 110.319 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 891' ' ' SER . . . . . 0.492 ' OG ' ' CG ' ' A' ' 888' ' ' LYS . 0.6 OUTLIER -100.78 -60.9 1.44 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.448 1.092 . . . . 74.23 110.004 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.1 p90 -117.63 169.75 9.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.142 . . . . 75.33 111.001 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . . . . . . . . . 1.4 m -95.59 169.72 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 71.14 109.277 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . 0.471 HG11 ' CE ' ' A' ' 806' ' ' LYS . 0.3 OUTLIER -124.34 110.45 25.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 65.15 109.319 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . 0.452 ' N ' ' O ' ' A' ' 807' ' ' LYS . 32.3 tt0 -112.82 120.56 41.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.551 1.157 . . . . 74.41 110.357 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.477 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -70.74 141.8 51.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 74.44 109.318 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -88.52 -4.6 10.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 74.3 109.26 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.14 -11.75 22.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 42.52 109.288 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 1.9 p -136.16 -45.27 0.63 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 73.14 110.395 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.477 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 92.83 17.23 45.16 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.464 1.102 . . . . 71.41 110.966 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 6.9 t -87.53 112.7 23.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.503 0.766 . . . . 75.45 109.328 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -94.91 146.47 24.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 73.44 110.294 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 18.9 m -153.75 157.71 39.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 72.55 110.436 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -132.6 114.7 14.54 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 74.01 109.332 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . 0.591 ' CD2' ' O ' ' A' ' 910' ' ' ASP . 9.6 m-30 -72.2 -169.32 0.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 75.32 110.979 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 45.7 p -121.35 -50.73 2.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 64.44 109.984 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . 0.491 ' HG3' ' CE3' ' A' ' 908' ' ' TRP . 0.0 OUTLIER -124.95 152.76 43.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 74.41 109.269 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.542 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 2.7 m-90 -54.93 -43.37 73.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.11 . . . . 72.04 108.014 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . 0.466 ' CG ' ' HB3' ' A' ' 907' ' ' LYS . 0.2 OUTLIER -43.96 -26.94 0.32 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 64.31 109.286 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . 0.591 ' O ' ' CD2' ' A' ' 905' ' ' TYR . 24.9 t0 -91.33 39.23 0.99 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 70.4 109.296 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . 0.467 ' N ' ' O ' ' A' ' 908' ' ' TRP . 6.8 p90 -82.75 157.22 23.34 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.115 . . . . 74.11 110.973 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . 0.645 ' NE2' ' CE1' ' A' ' 913' ' ' PHE . 0.0 OUTLIER -121.62 9.39 10.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 74.45 109.578 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . 0.645 ' CE1' ' NE2' ' A' ' 912' ' ' HIS . 61.7 m-85 -111.56 -175.08 2.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.46 1.1 . . . . 74.54 111.007 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 7.3 pt-20 -129.7 156.51 44.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 73.45 110.274 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . 0.486 ' CD ' ' O ' ' A' ' 915' ' ' LYS . 0.0 OUTLIER -65.38 120.66 13.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.532 1.145 . . . . 74.41 109.298 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.405 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 10.3 mt -122.22 140.86 33.26 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 74.21 109.314 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.405 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.4 Cg_endo -74.99 110.73 3.17 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.548 1.815 . . . . 74.33 111.031 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.572 ' CZ ' HG22 ' A' ' 884' ' ' ILE . 2.0 t80 -43.78 116.05 0.91 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 73.41 110.988 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -93.82 128.95 39.62 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 71.0 109.293 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . 0.573 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.2 Cg_endo -74.99 -10.51 21.26 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.49 1.784 . . . . 72.22 110.963 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -71.8 -29.5 64.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 54.43 109.305 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . 0.473 ' HB2' ' CD1' ' A' ' 834' ' ' LEU . 3.5 mt-10 -79.28 -22.36 44.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.113 . . . . 74.41 110.283 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 923' ' ' MET . . . . . 0.444 ' HB2' ' CD1' ' A' ' 834' ' ' LEU . 6.0 ttp -102.3 -67.41 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 74.33 111.013 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 924' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 920' ' ' PRO . 3.8 m -39.13 153.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 74.01 110.025 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 19.5 ttmm . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 70.41 109.276 -179.999 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . 0.477 ' OD1' ' N ' ' A' ' 821' ' ' ALA . 7.7 t30 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.304 -0.628 . . . . 75.42 109.304 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.464 ' N ' ' CG ' ' A' ' 805' ' ' ASN . 14.9 ttpt -129.55 149.65 51.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 72.34 109.32 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.423 ' N ' ' HG3' ' A' ' 806' ' ' LYS . 30.9 ttmt -97.1 157.06 16.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 70.24 109.301 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . 0.414 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 5.2 mp -127.96 139.93 52.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 75.44 109.312 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . 0.408 ' HB2' ' CG2' ' A' ' 893' ' ' VAL . 7.4 mp -118.72 167.55 11.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 74.21 109.325 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.437 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.4 t -104.12 113.82 27.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 55.33 108.353 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 73.3 ttt-85 -44.7 -25.97 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 74.24 110.327 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -41.9 -74.99 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 74.42 109.307 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 4.0 m -124.46 22.17 8.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 73.44 108.307 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 810' ' ' CYS . 1.0 OUTLIER 50.63 67.56 0.91 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 71.41 109.297 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -134.72 151.23 50.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.152 . . . . 73.52 109.283 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . . . . . . . . . 1.7 tm? -41.27 134.64 2.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 74.32 109.306 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -125.5 -44.21 1.86 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 71.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . 0.583 ' SG ' ' CD1' ' A' ' 838' ' ' PHE . 1.0 OUTLIER -169.46 -169.64 0.96 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 71.23 108.312 179.957 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 87.9 m-85 -134.42 154.42 51.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 73.32 110.959 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 820' ' ' THR . . . . . 0.453 ' HA ' ' CG1' ' A' ' 823' ' ' VAL . 0.6 OUTLIER -74.79 -15.36 60.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 72.01 110.406 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . 0.477 ' N ' ' OD1' ' A' ' 805' ' ' ASN . . . -79.56 -7.29 58.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 73.24 109.311 179.927 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -127.43 4.71 6.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 54.12 109.278 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . 0.496 ' CG1' ' O ' ' A' ' 823' ' ' VAL . 1.4 p -93.33 112.05 25.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 72.3 109.304 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . 0.469 ' HD2' ' CD1' ' A' ' 916' ' ' ILE . 26.3 mmt180 -116.46 118.41 32.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 75.34 110.303 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . 0.49 ' CG1' ' CD1' ' A' ' 831' ' ' TYR . 4.7 m -87.74 135.7 24.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 75.32 109.294 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . 0.422 ' O ' ' CG2' ' A' ' 826' ' ' ILE . 3.2 mt -80.2 83.58 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.125 . . . . 73.11 109.289 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 65.7 27.94 11.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.584 1.178 . . . . 73.31 110.339 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . 0.568 ' HB3' ' CD2' ' A' ' 911' ' ' PHE . 13.6 mt-10 62.97 42.6 7.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 75.25 110.322 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . 0.505 ' SG ' ' CE1' ' A' ' 830' ' ' HIS . 8.6 t -113.35 -38.03 4.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 75.1 108.299 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.505 ' CE1' ' SG ' ' A' ' 829' ' ' CYS . 1.2 m80 -143.77 164.29 30.91 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 63.21 109.587 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . 0.49 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 8.6 m-85 -113.58 114.45 26.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 75.43 110.997 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 832' ' ' THR . . . . . 0.451 ' CG2' ' O ' ' A' ' 824' ' ' ARG . 0.0 OUTLIER -128.34 162.05 27.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 74.12 110.388 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . 0.487 ' HB ' ' CD2' ' A' ' 838' ' ' PHE . 4.6 t -122.14 151.51 25.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 75.22 109.288 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.687 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 13.2 mt -116.99 -176.17 2.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 74.31 109.317 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 79.04 138.89 1.61 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.478 1.111 . . . . 73.5 110.985 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . 0.438 ' O ' ' N ' ' A' ' 839' ' ' LYS . 13.8 t70 -69.05 -29.54 67.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 0.766 . . . . 71.5 109.305 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -49.7 -26.2 3.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 74.42 109.255 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . 0.59 ' CD1' ' O ' ' A' ' 838' ' ' PHE . 0.6 OUTLIER -86.25 -27.77 24.22 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 74.01 111.032 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 836' ' ' ASP . 83.5 mttt -59.64 -29.54 68.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 73.23 109.308 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -84.42 -9.41 58.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 73.4 110.301 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 1.2 t -84.7 -32.77 23.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 63.21 108.312 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.48 ' CD2' ' O ' ' A' ' 843' ' ' VAL . 1.4 p90 -130.22 -170.05 2.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 75.3 110.997 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.48 ' O ' ' CD2' ' A' ' 842' ' ' PHE . 2.5 m -144.42 163.9 13.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.127 . . . . 75.13 109.314 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 10.3 p -131.73 122.3 25.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 74.41 109.988 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . 0.478 ' O ' ' CB ' ' A' ' 860' ' ' ALA . 24.3 mmm-85 -94.17 119.48 66.6 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.509 1.13 . . . . 75.32 110.277 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.154 0 O-C-N 124.516 1.798 . . . . 75.52 110.997 -179.994 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 7.3 m-85 . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.463 0.173 . . . . 75.43 111.019 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -90.1 103.77 16.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 72.31 110.298 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 16.7 pttp -105.24 101.98 11.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.107 . . . . 75.23 109.318 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 69.6 mtp180 -105.43 28.59 7.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 70.04 110.333 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . 0.478 ' CB ' ' O ' ' A' ' 845' ' ' ARG . . . -177.89 154.8 0.94 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 74.41 109.278 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . 0.545 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 2.9 mptt -116.7 146.16 42.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.505 1.128 . . . . 74.35 109.328 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.611 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.2 pp -104.64 151.62 7.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 74.22 109.304 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . 0.611 ' CD1' ' C ' ' A' ' 862' ' ' ILE . 18.6 m-85 -150.38 152.54 34.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 72.25 110.989 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . 0.64 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 2.4 m -61.85 138.67 58.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 71.53 108.294 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . 0.442 ' HB1' ' CG1' ' A' ' 843' ' ' VAL . . . -77.33 -11.96 59.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.45 1.094 . . . . 74.54 109.303 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 11.3 mmm180 -61.28 -170.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 74.1 110.288 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 42.1 tt0 -53.83 -27.35 29.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 72.45 110.275 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 8.3 m120 -97.33 100.85 12.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 74.04 109.279 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 4.4 m -109.54 -17.24 13.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 74.13 108.291 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 39.3 m -82.09 5.59 19.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 70.15 109.979 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 23.8 m-70 -114.84 116.35 28.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.091 . . . . 72.23 109.633 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . 0.574 ' HB3' ' CE2' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -102.35 139.68 37.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 64.55 109.277 -179.952 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.64 ' HE1' ' N ' ' A' ' 864' ' ' CYS . 0.0 OUTLIER -119.78 -0.14 10.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 75.55 107.979 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . 0.411 ' HA3' ' CD1' ' A' ' 887' ' ' ILE . . . -162.72 -163.8 16.24 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.47 1.106 . . . . 40.43 111.022 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . 0.402 HG12 ' CG1' ' A' ' 877' ' ' VAL . 0.0 OUTLIER -147.73 175.49 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.425 0.72 . . . . 74.3 109.334 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.422 ' CD2' ' HG2' ' A' ' 883' ' ' GLU . 1.5 t60 -114.47 103.76 11.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 71.51 109.603 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . 0.402 ' CG1' HG12 ' A' ' 875' ' ' ILE . 1.3 m -113.63 178.07 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 73.04 109.258 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 5.0 ttpm? -124.54 139.19 54.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 73.31 109.303 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . . . . . . . . . 1.9 t80 -119.03 162.28 18.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 73.55 111.035 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . 0.42 ' N ' ' CE ' ' A' ' 880' ' ' LYS . 5.5 mmpt? -51.8 -22.41 3.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 74.31 109.306 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 32.2 m -87.76 -74.21 0.46 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 73.3 110.395 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . 0.588 ' CD2' ' SD ' ' A' ' 923' ' ' MET . 7.7 m-85 -150.26 173.78 13.58 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.491 1.119 . . . . 73.4 110.983 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . 0.422 ' HG2' ' CD2' ' A' ' 876' ' ' HIS . 26.7 tt0 -93.87 111.36 23.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 74.32 110.257 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . 0.535 HG12 ' CE2' ' A' ' 918' ' ' PHE . 1.0 OUTLIER -141.95 155.21 65.8 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 74.25 109.284 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . 0.403 ' HG3' ' CZ ' ' A' ' 842' ' ' PHE . 18.2 Cg_endo -74.99 108.07 2.63 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.501 1.79 . . . . 74.34 111.039 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . 0.451 ' CG1' ' HB3' ' A' ' 830' ' ' HIS . 22.5 t -91.89 118.18 36.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 74.45 109.31 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . 0.417 HG22 ' CB ' ' A' ' 891' ' ' SER . 2.9 mm -105.1 176.69 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 74.34 109.31 -179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . 0.446 ' HD3' ' CG ' ' A' ' 890' ' ' GLU . 13.5 ptpt -109.12 167.79 9.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.541 1.151 . . . . 74.54 109.344 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . 0.471 HD11 ' CD2' ' A' ' 905' ' ' TYR . 4.1 tt -77.69 -21.06 13.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.108 . . . . 74.52 109.271 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . 0.446 ' CG ' ' HD3' ' A' ' 888' ' ' LYS . 4.5 pt-20 -96.09 14.3 24.32 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 75.0 110.325 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 891' ' ' SER . . . . . 0.437 ' OG ' ' CG ' ' A' ' 888' ' ' LYS . 0.7 OUTLIER -91.77 -48.14 6.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.589 1.18 . . . . 73.43 109.997 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.2 p90 -125.06 162.85 23.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 74.5 111.009 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . 0.408 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.3 m -95.78 163.13 2.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 71.32 109.319 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . 0.5 ' CG1' ' O ' ' A' ' 894' ' ' VAL . 1.4 p -122.92 111.39 29.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 74.14 109.297 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 26.7 tt0 -116.07 122.61 45.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 72.23 110.321 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.457 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -71.24 143.05 50.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 62.11 109.328 179.976 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -87.85 -9.36 10.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 72.55 109.307 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -99.59 -14.55 18.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 74.04 109.33 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 10.1 p -125.91 -47.82 1.64 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.459 1.099 . . . . 71.1 110.382 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 90.33 16.68 55.07 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.553 1.158 . . . . 75.12 110.985 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 8.8 t -90.42 111.8 23.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 0.743 . . . . 71.31 109.284 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.4 pt20 -93.05 143.84 25.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 74.42 110.241 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.8 m -153.77 144.09 22.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 75.24 110.4 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -119.83 112.81 19.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.155 . . . . 75.15 109.331 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . 0.471 ' CD2' HD11 ' A' ' 889' ' ' ILE . 26.3 m-85 -73.54 -172.77 1.27 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 73.33 111.019 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 66.5 m -123.15 -54.34 1.81 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 73.2 110.033 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . 0.434 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -108.93 151.53 26.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 73.14 109.337 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.549 ' O ' ' CG ' ' A' ' 911' ' ' PHE . 0.3 OUTLIER -75.9 -11.29 59.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.559 1.162 . . . . 64.22 107.998 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . 0.499 ' O ' ' CE1' ' A' ' 911' ' ' PHE . 0.0 OUTLIER -61.17 -14.84 28.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 75.45 109.296 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -86.58 10.73 14.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 73.42 109.309 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . 0.604 ' CD1' ' N ' ' A' ' 911' ' ' PHE . 0.0 OUTLIER -60.47 89.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 75.53 111.028 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 55.8 t60 -109.82 37.03 2.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 72.33 109.588 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 32.9 m-85 -102.96 -89.8 0.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 75.01 110.952 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . 0.432 ' HG3' ' CG1' ' A' ' 916' ' ' ILE . 12.1 pt-20 -170.98 147.61 2.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 75.14 110.342 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 7.8 ptpt -85.98 122.8 30.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 74.04 109.346 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.469 ' CD1' ' HD2' ' A' ' 824' ' ' ARG . 2.2 mt -130.89 113.95 16.38 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 73.43 109.301 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 110.44 3.12 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.539 1.81 . . . . 75.13 111.022 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.687 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 1.3 t80 -38.46 123.95 1.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 65.12 111.033 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -106.48 140.09 20.97 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 71.44 109.285 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . 0.462 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -75.01 -11.27 21.45 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.529 1.805 . . . . 72.32 111.0 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -77.18 -25.61 52.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 72.51 109.324 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -81.07 -52.5 7.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 74.31 110.312 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 923' ' ' MET . . . . . 0.588 ' SD ' ' CD2' ' A' ' 882' ' ' PHE . 25.3 ttm -41.38 -58.72 1.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 75.24 111.006 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.5 p -79.34 141.82 36.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.091 . . . . 72.21 110.012 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . 0.403 ' HB3' ' NZ ' ' A' ' 925' ' ' LYS . 1.1 ttpm? . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 74.43 109.316 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . . . . . . . . . 2.0 p-10 . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.298 -0.631 . . . . 75.04 109.298 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.432 ' HG3' ' N ' ' A' ' 807' ' ' LYS . 21.1 ttpt -122.64 149.18 44.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.434 1.084 . . . . 71.5 109.322 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.551 ' HG3' ' CE1' ' A' ' 819' ' ' TYR . 25.8 ttpt -96.75 148.32 23.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 73.21 109.288 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . 0.415 ' HG ' ' CG1' ' A' ' 894' ' ' VAL . 5.3 mp -117.07 157.35 26.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 73.5 109.334 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 4.2 mp -134.86 167.49 20.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.475 1.109 . . . . 73.31 109.266 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.458 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 10.0 t -103.93 109.74 21.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.14 . . . . 71.34 108.333 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 34.0 ttt-85 -44.15 -26.05 0.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 75.41 110.251 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.541 ' HD3' ' CD2' ' A' ' 871' ' ' HIS . 3.3 mmmt -42.36 -78.52 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 73.12 109.285 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 71.7 m -119.03 19.92 12.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 73.54 108.341 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.603 ' NZ ' HE22 ' A' ' 902' ' ' GLN . 0.0 OUTLIER 52.08 70.9 0.5 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 74.51 109.302 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -138.0 148.31 45.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 73.44 109.28 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . 0.542 HD21 ' CE2' ' A' ' 819' ' ' TYR . 1.6 tm? -40.44 134.0 1.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 73.25 109.293 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . 0.428 ' CB ' ' CH2' ' A' ' 873' ' ' TRP . . . -126.24 -44.57 1.73 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.125 . . . . 72.3 109.283 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 2.6 p -170.18 -173.02 1.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 75.15 108.309 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . 0.551 ' CE1' ' HG3' ' A' ' 807' ' ' LYS . 90.5 m-85 -136.2 147.72 47.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 73.54 111.003 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 820' ' ' THR . . . . . 0.461 ' HA ' ' CG1' ' A' ' 823' ' ' VAL . 0.6 OUTLIER -65.32 -14.02 59.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 63.33 110.367 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -81.15 -8.11 59.7 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.49 1.119 . . . . 73.04 109.264 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 83.0 m-20 -123.74 1.12 8.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 73.24 109.296 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . 0.461 ' CG1' ' HA ' ' A' ' 820' ' ' THR . 0.9 OUTLIER -95.04 130.04 44.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 74.15 109.31 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 1.3 mpt_? -145.87 117.56 8.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 74.21 110.301 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . 0.527 ' HB ' ' CD1' ' A' ' 831' ' ' TYR . 5.3 p -79.29 153.7 4.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 73.35 109.299 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . 0.545 ' O ' ' CG ' ' A' ' 827' ' ' GLU . 5.1 mt -89.76 82.05 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 75.24 109.33 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . 0.545 ' CG ' ' O ' ' A' ' 826' ' ' ILE . 4.8 pt-20 50.64 35.4 11.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 74.4 110.327 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 20.8 mt-10 76.18 28.45 0.81 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 75.23 110.279 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . 0.436 ' O ' ' ND1' ' A' ' 830' ' ' HIS . 35.2 t -93.94 -45.98 7.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 71.42 108.284 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.62 ' CD2' ' CG2' ' A' ' 886' ' ' VAL . 1.6 m80 -170.37 138.69 1.59 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 71.15 109.624 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . 0.527 ' CD1' ' HB ' ' A' ' 825' ' ' VAL . 19.3 m-85 -79.33 123.75 27.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 75.22 111.015 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 21.3 p -129.26 169.33 14.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 73.42 110.41 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . . . . . . . . . 2.7 t -131.99 149.93 33.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 73.33 109.31 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.578 HD22 ' CZ ' ' A' ' 918' ' ' PHE . 0.0 OUTLIER -131.52 167.22 19.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 72.43 109.29 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 109.55 135.2 7.16 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.475 1.109 . . . . 73.24 111.029 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 7.5 m-20 -59.84 -21.21 60.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 0.764 . . . . 71.11 109.347 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -64.91 -38.26 90.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 73.24 109.302 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 6.3 t80 -84.52 -19.79 32.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 71.13 110.998 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 44.0 mttm -59.45 -41.26 89.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 62.23 109.31 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.0 pt-20 -85.67 -8.16 58.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 73.43 110.298 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 63.0 m -76.81 -25.68 53.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 63.24 108.325 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.455 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 1.0 OUTLIER -131.02 -170.3 2.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 61.04 110.978 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.455 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 4.5 m -152.49 172.23 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 70.15 109.303 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 27.1 p -148.94 120.34 7.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 74.45 110.002 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 13.2 mmm180 -103.47 147.47 34.25 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.131 . . . . 73.2 110.344 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.163 0 O-C-N 124.461 1.769 . . . . 65.3 110.953 -179.987 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . 0.595 ' CE1' ' OH ' ' A' ' 879' ' ' TYR . 5.4 m-85 . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.456 0.17 . . . . 73.52 111.051 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.9 pt-20 -145.81 107.41 4.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 74.32 110.31 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . 0.418 ' CD ' HG22 ' A' ' 875' ' ' ILE . 10.8 pttp -93.58 143.87 25.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 72.54 109.296 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 80.5 mtt-85 -133.29 9.02 4.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 70.12 110.27 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -172.48 154.36 3.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 64.24 109.307 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . 0.557 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 0.0 OUTLIER -98.85 135.74 39.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 72.41 109.291 -179.965 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.466 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.4 pp -109.42 136.66 44.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 74.35 109.321 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . 0.557 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 27.0 m-85 -135.63 177.37 7.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 74.04 110.969 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . 0.438 ' SG ' ' CG ' ' A' ' 866' ' ' ARG . 15.6 t -75.14 133.9 41.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 73.12 108.298 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . 0.428 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -67.21 -14.9 63.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 74.24 109.277 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . 0.438 ' CG ' ' SG ' ' A' ' 864' ' ' CYS . 12.8 mmm180 -64.92 -177.42 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 75.44 110.32 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 30.7 mt-30 -55.5 -29.54 59.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 64.4 110.261 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 -87.65 104.05 16.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 65.2 109.292 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 4.4 t -108.07 -21.99 12.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 73.41 108.288 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 1.9 m -65.24 -11.22 38.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 71.2 110.008 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . 0.541 ' CD2' ' HD3' ' A' ' 812' ' ' LYS . 11.6 t-80 -88.52 118.91 28.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 73.21 109.609 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 5.4 p-10 -103.93 105.89 16.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 73.54 109.313 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.458 ' CZ2' ' SG ' ' A' ' 810' ' ' CYS . 36.5 m0 -61.91 -37.41 84.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 75.2 108.036 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -169.07 -119.73 0.5 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.532 1.145 . . . . 51.14 111.005 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . 0.418 HG22 ' CD ' ' A' ' 858' ' ' LYS . 2.0 pp -158.38 157.26 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.507 0.769 . . . . 74.34 109.3 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.466 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.4 t60 -91.15 103.7 16.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 74.43 109.603 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . 0.465 HG11 ' CD2' ' A' ' 856' ' ' PHE . 2.3 t -108.6 156.7 9.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 74.13 109.293 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 67.2 tttt -135.39 144.12 46.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 75.02 109.292 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.595 ' OH ' ' CE1' ' A' ' 856' ' ' PHE . 2.8 m-30 -113.0 164.39 13.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 71.54 111.06 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . 0.447 ' CD ' ' N ' ' A' ' 880' ' ' LYS . 2.4 mptp? -71.75 -6.29 40.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 1.15 . . . . 73.42 109.271 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 881' ' ' THR . . . . . 0.562 HG23 ' CD2' ' A' ' 882' ' ' PHE . 5.3 t -101.03 -49.93 3.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 74.11 110.406 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . 0.562 ' CD2' HG23 ' A' ' 881' ' ' THR . 43.8 m-85 -148.44 173.88 12.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 74.23 111.006 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . 0.48 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 10.4 pt-20 -122.9 110.98 16.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.118 . . . . 74.03 110.331 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . 0.57 HG23 ' CZ ' ' A' ' 918' ' ' PHE . 1.1 pp -156.96 145.75 14.77 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 73.32 109.307 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.02 154.21 42.24 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.518 1.799 . . . . 75.33 111.054 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . 0.62 ' CG2' ' CD2' ' A' ' 830' ' ' HIS . 0.1 OUTLIER -121.13 141.97 39.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 73.22 109.288 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 2.7 mm -125.5 179.81 2.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 73.53 109.332 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . 0.635 ' NZ ' ' HE1' ' A' ' 908' ' ' TRP . 0.0 OUTLIER -114.41 168.7 9.63 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 73.44 109.314 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . 0.45 ' CD1' ' HA ' ' A' ' 908' ' ' TRP . 6.4 tt -78.81 -27.97 13.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.103 . . . . 54.02 109.262 -179.931 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 7.0 pt-20 -97.44 29.42 3.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 72.33 110.306 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 2.9 m -105.69 -27.37 11.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 72.44 110.007 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -141.1 174.18 10.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 75.23 111.016 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -110.67 169.85 3.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 74.34 109.28 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . 0.415 ' CG1' ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -123.96 106.24 16.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 63.3 109.31 179.962 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . 0.461 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.5 tt0 -104.3 100.89 10.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 75.14 110.315 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.451 ' CB ' ' OG1' ' A' ' 899' ' ' THR . 0.3 OUTLIER -56.13 140.01 45.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.506 1.129 . . . . 73.1 109.315 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.84 -10.47 10.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 74.3 109.293 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.42 -12.94 20.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 74.32 109.298 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 899' ' ' THR . . . . . 0.451 ' OG1' ' CB ' ' A' ' 896' ' ' ASP . 29.1 p -126.99 -46.48 1.53 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.153 . . . . 72.53 110.406 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 85.89 24.22 42.55 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.538 1.149 . . . . 75.21 110.972 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . 0.405 HG13 ' OG1' ' A' ' 899' ' ' THR . 1.5 p -102.81 107.42 21.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.531 0.783 . . . . 71.33 109.265 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . 0.603 HE22 ' NZ ' ' A' ' 814' ' ' LYS . 0.3 OUTLIER -81.55 146.1 30.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 73.53 110.303 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -153.87 158.97 41.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 74.34 110.386 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -130.22 120.96 25.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.145 . . . . 73.4 109.266 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 19.4 m-85 -81.77 147.3 29.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 72.4 110.98 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 75.7 m -80.01 -68.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 74.23 109.993 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . 0.445 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -105.16 160.3 15.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 74.32 109.266 -179.969 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.635 ' HE1' ' NZ ' ' A' ' 888' ' ' LYS . 2.0 m-90 -65.99 -19.26 65.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 73.23 108.035 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 12.7 mtpt -54.52 -38.3 66.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.465 1.103 . . . . 72.53 109.304 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 13.7 m-20 -89.4 42.55 1.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 75.52 109.3 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 3.9 p90 -65.64 157.13 30.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 75.32 110.984 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . 0.415 ' C ' ' CD1' ' A' ' 913' ' ' PHE . 5.9 t60 -123.57 8.65 8.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 70.13 109.593 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . 0.415 ' CD1' ' C ' ' A' ' 912' ' ' HIS . 1.9 m-85 -123.04 -170.8 2.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 73.34 111.002 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 8.1 pt-20 -128.58 177.8 6.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 72.35 110.284 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.88 121.42 28.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 73.53 109.264 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.466 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 32.9 mt -134.16 140.97 37.7 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 74.3 109.303 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.466 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.01 125.87 9.59 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.521 1.801 . . . . 74.15 110.978 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.606 ' CE1' ' CG ' ' A' ' 923' ' ' MET . 0.6 OUTLIER -66.74 105.94 1.71 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 73.34 111.034 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.73 134.73 96.12 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 74.22 109.317 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . 0.504 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.06 -15.08 20.8 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.502 1.791 . . . . 71.44 110.96 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -72.85 -25.59 61.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 53.21 109.348 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . 0.422 ' CB ' HD13 ' A' ' 834' ' ' LEU . 1.7 mm-40 -87.65 -49.2 7.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 73.55 110.267 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 923' ' ' MET . . . . . 0.606 ' CG ' ' CE1' ' A' ' 918' ' ' PHE . 9.8 mtt -43.04 -52.85 5.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 74.54 111.028 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 6.6 m -150.03 179.6 7.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.555 1.159 . . . . 74.34 110.015 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 30.6 ttpt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 74.4 109.329 179.952 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 805' ' ' ASN . . . . . 0.462 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.2 t-20 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.305 -0.628 . . . . 73.22 109.305 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 806' ' ' LYS . . . . . 0.462 ' N ' ' ND2' ' A' ' 805' ' ' ASN . 13.6 ttpt -126.04 150.74 47.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 71.1 109.291 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 807' ' ' LYS . . . . . 0.441 ' HB2' ' CE2' ' A' ' 819' ' ' TYR . 15.9 ttpt -97.04 158.8 15.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 72.31 109.321 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 808' ' ' LEU . . . . . 0.406 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 4.4 mp -125.41 155.13 40.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 75.11 109.311 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 3.8 mp -132.24 168.23 18.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 75.34 109.311 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 810' ' ' CYS . . . . . 0.424 ' C ' ' N ' ' A' ' 812' ' ' LYS . 0.1 OUTLIER -104.79 105.08 15.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 63.34 108.264 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.81 -26.76 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 71.11 110.281 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 812' ' ' LYS . . . . . 0.563 ' HD2' ' CD2' ' A' ' 871' ' ' HIS . 0.3 OUTLIER -41.67 -78.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 75.42 109.31 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 6.4 m -117.27 17.27 14.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 74.22 108.314 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 814' ' ' LYS . . . . . 0.415 ' N ' ' O ' ' A' ' 810' ' ' CYS . 0.0 OUTLIER 55.36 69.56 0.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 74.14 109.288 -179.977 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 815' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -136.54 144.12 44.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 51.33 109.309 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 816' ' ' LEU . . . . . 0.403 ' C ' ' O ' ' A' ' 815' ' ' ALA . 1.1 tm? -39.94 135.91 1.21 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 64.34 109.327 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -122.03 -42.71 2.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 74.13 109.304 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 5.3 p -177.68 -172.79 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.098 . . . . 74.32 108.294 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 819' ' ' TYR . . . . . 0.441 ' CE2' ' HB2' ' A' ' 807' ' ' LYS . 80.3 m-85 -126.8 145.48 50.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.11 . . . . 71.34 111.004 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 820' ' ' THR . . . . . 0.476 ' HA ' ' CG1' ' A' ' 823' ' ' VAL . 0.6 OUTLIER -61.06 -25.46 66.96 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 73.5 110.421 -179.982 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -68.59 -10.36 55.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 71.12 109.296 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 61.7 m-20 -114.44 -25.08 8.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 73.53 109.325 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 823' ' ' VAL . . . . . 0.476 ' CG1' ' HA ' ' A' ' 820' ' ' THR . 0.5 OUTLIER -73.01 123.2 27.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 71.02 109.351 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 824' ' ' ARG . . . . . 0.417 ' NH1' ' OE1' ' A' ' 922' ' ' GLU . 0.7 OUTLIER -143.28 118.81 10.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 74.31 110.323 -179.977 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 825' ' ' VAL . . . . . 0.434 ' CG2' ' HA ' ' A' ' 915' ' ' LYS . 4.5 m -75.76 146.3 9.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 75.24 109.305 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 826' ' ' ILE . . . . . 0.561 HG23 ' CE1' ' A' ' 879' ' ' TYR . 3.5 mt -87.19 83.11 2.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.546 1.154 . . . . 74.32 109.302 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 34.0 mt-10 57.55 30.25 18.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 74.34 110.279 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 828' ' ' GLU . . . . . 0.461 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 34.7 mt-10 68.24 45.83 1.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 65.0 110.306 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 2.5 t -114.67 -39.39 3.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.557 1.161 . . . . 75.21 108.304 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 830' ' ' HIS . . . . . 0.642 ' CG ' ' CG1' ' A' ' 886' ' ' VAL . 27.2 m80 -157.1 164.15 38.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 73.02 109.577 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 831' ' ' TYR . . . . . 0.491 ' CZ ' HD12 ' A' ' 889' ' ' ILE . 15.3 m-85 -102.53 102.33 12.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.095 . . . . 75.31 111.013 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 13.0 p -130.85 141.14 50.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 75.13 110.411 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 833' ' ' VAL . . . . . 0.433 ' CG1' ' HA ' ' A' ' 823' ' ' VAL . 1.2 m -112.22 168.62 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 74.32 109.301 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 834' ' ' LEU . . . . . 0.561 HD21 ' CE2' ' A' ' 918' ' ' PHE . 0.2 OUTLIER -125.52 167.84 14.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 64.35 109.318 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 835' ' ' GLY . . . . . 0.6 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 114.55 142.42 7.92 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.494 1.121 . . . . 44.45 111.016 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 12.0 p-10 -82.75 -13.13 56.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 0.761 . . . . 74.22 109.334 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -57.53 -40.95 79.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.162 . . . . 72.41 109.284 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 838' ' ' PHE . . . . . 0.6 ' CD2' ' O ' ' A' ' 835' ' ' GLY . 1.1 p90 -86.48 -19.8 29.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 75.34 111.005 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 839' ' ' LYS . . . . . 0.515 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 1.9 mtmp? -62.21 -23.87 66.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 73.32 109.319 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -100.43 -7.91 23.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 75.5 110.257 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 86.6 m -89.22 -20.69 23.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 75.53 108.304 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 842' ' ' PHE . . . . . 0.515 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.9 OUTLIER -113.16 -170.35 1.66 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.546 1.154 . . . . 73.41 111.015 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 843' ' ' VAL . . . . . 0.468 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 9.1 m -148.62 172.95 1.79 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.453 1.095 . . . . 74.35 109.294 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 72.7 p -137.4 138.14 39.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 63.4 109.986 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 845' ' ' ARG . . . . . 0.5 ' HG3' ' CE1' ' A' ' 863' ' ' PHE . 11.0 mmm-85 -124.52 161.16 49.74 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 75.31 110.328 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.133 0 O-C-N 124.492 1.785 . . . . 74.13 110.994 179.991 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.482 0.182 . . . . 74.23 111.011 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 13.6 mt-10 -90.14 111.93 23.24 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.129 . . . . 70.23 110.295 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -108.09 120.59 42.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 72.22 109.344 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.09 -5.21 10.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 75.51 110.312 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -140.83 116.42 10.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 74.1 109.325 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 861' ' ' LYS . . . . . 0.416 ' N ' ' CD ' ' A' ' 861' ' ' LYS . 4.5 mptt -88.19 123.19 32.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 64.15 109.31 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 862' ' ' ILE . . . . . 0.447 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.5 pt -88.23 168.0 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 75.12 109.311 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 863' ' ' PHE . . . . . 0.5 ' CE1' ' HG3' ' A' ' 845' ' ' ARG . 87.9 m-85 -158.86 176.71 12.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.574 1.171 . . . . 71.53 110.979 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 864' ' ' CYS . . . . . 0.4 ' HB2' ' NE1' ' A' ' 873' ' ' TRP . 7.7 t -80.56 142.85 33.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 74.42 108.266 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 865' ' ' ALA . . . . . 0.465 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -81.17 -15.68 55.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.097 . . . . 74.4 109.324 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 3.9 mmp_? -59.66 166.94 2.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 74.21 110.316 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 72.8 mt-30 -41.55 -29.56 0.17 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 73.41 110.292 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 868' ' ' ASN . . . . . 0.422 ' HB3' ' CB ' ' A' ' 871' ' ' HIS . 9.7 m120 -54.43 126.04 21.87 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.108 . . . . 71.53 109.319 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 8.9 p -104.99 -44.59 4.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 72.43 108.307 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -90.98 34.69 0.91 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.142 . . . . 55.25 110.013 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 871' ' ' HIS . . . . . 0.563 ' CD2' ' HD2' ' A' ' 812' ' ' LYS . 7.2 t-160 -115.34 107.18 14.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 75.45 109.59 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 17.3 t0 -103.51 129.96 50.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 72.33 109.294 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 873' ' ' TRP . . . . . 0.45 ' CD1' ' NE2' ' A' ' 871' ' ' HIS . 10.2 m0 -81.79 -49.71 10.09 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.955 -1.128 . . . . 72.41 107.955 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -164.15 -119.09 0.47 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.541 1.15 . . . . 53.21 111.001 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 875' ' ' ILE . . . . . . . . . . . . . 1.3 pp -153.57 172.7 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.54 0.788 . . . . 73.42 109.265 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 876' ' ' HIS . . . . . 0.441 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 0.9 OUTLIER -119.96 109.28 15.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 72.11 109.596 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 877' ' ' VAL . . . . . 0.464 ' CG2' HG22 ' A' ' 886' ' ' VAL . 1.2 m -114.98 -172.93 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 74.14 109.345 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 878' ' ' LYS . . . . . 0.406 ' N ' HG21 ' A' ' 877' ' ' VAL . 14.5 tttp -114.92 137.46 51.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 74.04 109.287 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 879' ' ' TYR . . . . . 0.57 ' CD2' HD12 ' A' ' 884' ' ' ILE . 10.0 t80 -121.61 165.59 15.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 75.54 111.0 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 880' ' ' LYS . . . . . 0.59 ' O ' ' CD2' ' A' ' 882' ' ' PHE . 0.8 OUTLIER -42.84 107.22 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 72.35 109.333 179.948 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 881' ' ' THR . . . . . 0.517 ' O ' ' CD1' ' A' ' 882' ' ' PHE . 5.0 t 34.92 39.28 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 1.107 . . . . 71.15 110.336 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 882' ' ' PHE . . . . . 0.59 ' CD2' ' O ' ' A' ' 880' ' ' LYS . 18.2 m-85 -146.06 150.1 35.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.136 . . . . 75.02 110.94 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 37.4 tt0 -118.58 101.04 7.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 71.33 110.334 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 884' ' ' ILE . . . . . 0.57 HD12 ' CD2' ' A' ' 879' ' ' TYR . 0.9 OUTLIER -151.04 145.32 17.99 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 75.24 109.309 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 164.16 33.91 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.472 1.775 . . . . 75.53 111.045 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 886' ' ' VAL . . . . . 0.642 ' CG1' ' CG ' ' A' ' 830' ' ' HIS . 3.6 t -116.98 112.25 38.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 74.44 109.325 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 3.0 mm -105.01 -179.58 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 74.24 109.275 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.24 -166.36 1.21 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 74.03 109.296 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 889' ' ' ILE . . . . . 0.561 HG22 ' CD1' ' A' ' 908' ' ' TRP . 2.1 tp -92.39 -40.12 11.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.117 . . . . 75.02 109.313 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -90.88 35.97 0.9 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 73.4 110.289 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 3.4 t -99.78 -19.26 16.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 74.51 109.99 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -161.69 164.66 29.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 75.33 111.026 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 893' ' ' VAL . . . . . . . . . . . . . 1.1 m -95.1 169.66 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.443 1.09 . . . . 64.13 109.254 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 894' ' ' VAL . . . . . 0.438 HG13 ' CE ' ' A' ' 806' ' ' LYS . 0.4 OUTLIER -120.02 106.93 19.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 70.41 109.312 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 895' ' ' GLU . . . . . 0.42 ' N ' ' O ' ' A' ' 807' ' ' LYS . 23.6 tt0 -112.52 114.45 27.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.432 1.083 . . . . 74.51 110.317 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 896' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -66.96 144.77 56.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 71.23 109.304 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -88.6 -12.33 10.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 74.32 109.303 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -102.37 -1.8 30.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 71.44 109.329 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 899' ' ' THR . . . . . 0.425 ' OG1' ' CB ' ' A' ' 896' ' ' ASP . 9.0 p -137.56 -48.01 0.57 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 74.03 110.404 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 900' ' ' GLY . . . . . 0.459 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.6 6.87 69.82 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.503 1.127 . . . . 75.41 110.973 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 26.6 t -78.11 114.25 18.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 0.743 . . . . 75.41 109.301 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -92.55 145.27 24.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 72.5 110.29 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -145.55 152.18 39.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 74.32 110.436 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -132.76 120.96 22.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 73.5 109.276 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 14.4 m-85 -86.16 -170.5 3.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 73.22 111.023 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 47.7 t -137.48 -48.5 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 74.44 109.985 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 907' ' ' LYS . . . . . 0.424 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -106.44 154.01 21.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 72.13 109.277 -179.962 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 908' ' ' TRP . . . . . 0.561 ' CD1' HG22 ' A' ' 889' ' ' ILE . 5.4 m-90 -70.08 -21.81 63.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 74.43 107.979 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 17.5 pttp -78.82 -13.45 59.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 75.53 109.311 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 17.0 t0 -93.14 11.74 26.73 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 72.25 109.318 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 911' ' ' PHE . . . . . 0.551 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 0.1 OUTLIER -73.84 156.99 37.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 74.24 111.016 -179.98 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 59.0 t60 -123.24 16.19 9.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 71.02 109.601 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 56.9 m-85 -94.93 -170.31 2.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 75.14 111.006 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 5.7 pt-20 -134.6 151.0 50.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 75.21 110.28 -179.935 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 915' ' ' LYS . . . . . 0.461 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 5.9 ptmt -69.68 127.3 32.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 75.31 109.288 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 916' ' ' ILE . . . . . 0.467 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 24.4 mt -133.17 140.69 38.17 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 72.41 109.306 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 917' ' ' PRO . . . . . 0.467 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.3 Cg_endo -74.96 123.87 8.22 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.477 1.777 . . . . 74.45 111.003 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 918' ' ' PHE . . . . . 0.566 ' CE2' HG12 ' A' ' 884' ' ' ILE . 2.6 t80 -67.44 123.78 21.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 74.23 110.997 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -111.41 139.84 22.42 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 73.12 109.27 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -22.9 14.32 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.507 1.793 . . . . 74.3 110.991 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -64.09 -15.59 59.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 65.14 109.242 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 922' ' ' GLU . . . . . 0.446 ' HB2' ' CD2' ' A' ' 834' ' ' LEU . 3.4 mt-10 -94.69 -34.64 12.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 74.43 110.274 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 923' ' ' MET . . . . . . . . . . . . . 34.2 ttm -62.29 -44.57 96.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 74.33 111.021 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 13.5 m -157.1 172.07 19.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 64.15 109.988 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 36.3 ttpt . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 73.25 109.325 179.954 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 7.5 t70 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.314 -0.625 . . . . 73.03 109.314 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 71.4 m 48.73 65.36 1.38 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 72.11 109.959 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 13.9 tp60 -105.51 -16.33 14.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 74.32 110.339 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 6.6 tp10 -74.42 74.55 1.91 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 75.14 110.294 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 1.4 mmpp? -122.65 160.39 48.93 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 74.33 109.309 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 159.47 41.37 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.515 1.798 . . . . 74.24 111.023 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.06 155.42 39.28 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 75.44 109.264 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -177.69 3.64 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.519 1.8 . . . . 74.42 111.014 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . 0.481 ' CG2' ' HD2' ' A' ' 801' ' ' PRO . 0.3 OUTLIER -132.18 149.37 73.04 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.151 . . . . 74.11 109.241 -179.971 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . 0.481 ' HD2' ' CG2' ' A' ' 800' ' ' VAL . 18.3 Cg_endo -74.95 -75.2 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.478 1.778 . . . . 63.23 111.001 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -135.6 -175.37 3.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.564 1.165 . . . . 71.52 109.266 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . 0.407 ' C ' ' CG ' ' A' ' 804' ' ' GLU . 11.6 mttt -64.69 164.2 12.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 73.11 109.32 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . 0.407 ' CG ' ' C ' ' A' ' 803' ' ' LYS . 2.8 pt-20 38.63 65.71 0.6 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 73.34 110.313 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . 0.444 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.7 t-20 -122.72 146.87 47.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 75.24 109.322 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.462 ' CE ' HG12 ' A' ' 894' ' ' VAL . 0.6 OUTLIER -130.62 150.32 51.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 72.3 109.324 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 895' ' ' GLU . 20.8 ttmt -96.87 155.55 16.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.421 1.076 . . . . 73.4 109.269 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . . . . . . . . . 6.6 mp -123.26 151.25 42.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.086 . . . . 74.34 109.298 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . 0.413 ' HG ' ' N ' ' A' ' 816' ' ' LEU . 5.1 mp -129.6 167.78 17.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 75.44 109.296 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.451 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.7 OUTLIER -104.56 106.84 17.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 75.11 108.314 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . 0.46 ' HG3' ' CD2' ' A' ' 904' ' ' LEU . 49.5 ttt180 -39.89 -28.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 72.35 110.329 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.3 OUTLIER -42.39 -77.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 73.5 109.268 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 3.5 t -118.19 22.24 12.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 62.24 108.322 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 810' ' ' CYS . 4.9 mmmm 48.62 64.04 1.85 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 73.14 109.283 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -128.22 144.18 51.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.413 1.071 . . . . 72.12 109.292 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . 0.422 HD21 ' N ' ' A' ' 818' ' ' CYS . 0.8 OUTLIER -39.95 135.8 1.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 74.31 109.301 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -120.79 -44.72 2.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 73.11 109.282 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . 0.422 ' N ' HD21 ' A' ' 816' ' ' LEU . 1.6 p -173.74 -173.53 0.86 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.096 . . . . 71.42 108.32 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . 0.411 ' CE2' ' HE2' ' A' ' 807' ' ' LYS . 45.1 m-85 -126.45 142.56 51.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 72.5 110.986 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 820' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -60.73 -25.51 66.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 75.45 110.427 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . 0.457 ' CB ' ' HG2' ' A' ' 801' ' ' PRO . . . -70.48 -16.38 62.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 65.4 109.299 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . 0.443 ' HB2' ' CG1' ' A' ' 833' ' ' VAL . 6.8 m-20 -110.25 -22.52 11.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 72.33 109.289 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . . . . . . . . . 39.0 t -73.16 106.2 3.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 73.11 109.294 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . 0.402 ' NH1' HD13 ' A' ' 834' ' ' LEU . 0.5 OUTLIER -121.96 133.54 54.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 74.41 110.3 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . 0.491 ' CG1' ' CD1' ' A' ' 831' ' ' TYR . 2.6 m -99.13 148.01 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 74.53 109.289 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . 0.404 ' O ' ' CG2' ' A' ' 826' ' ' ILE . 3.1 mt -90.79 84.59 2.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 75.2 109.31 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 36.6 mm-40 63.33 32.6 14.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 65.33 110.266 179.933 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 27.2 mt-10 58.18 43.43 20.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 75.23 110.269 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 35.3 m -114.81 -39.98 3.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 74.25 108.327 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.553 ' CD2' HG13 ' A' ' 886' ' ' VAL . 19.0 m170 -141.17 162.04 36.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.437 1.086 . . . . 75.42 109.623 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . 0.491 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 11.2 m-85 -114.92 118.46 33.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 70.34 111.024 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -142.98 160.53 40.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 75.11 110.356 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . 0.586 ' O ' ' CE2' ' A' ' 838' ' ' PHE . 9.9 t -119.8 162.86 17.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 74.32 109.34 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.565 HD22 ' CZ ' ' A' ' 918' ' ' PHE . 13.1 mt -113.75 160.17 18.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 61.53 109.291 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . 0.567 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 90.32 143.56 10.83 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.471 1.107 . . . . 74.43 111.035 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . 0.445 ' O ' ' N ' ' A' ' 840' ' ' GLU . 0.4 OUTLIER -63.0 -13.5 36.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 0.759 . . . . 63.22 109.3 -179.961 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -51.46 -44.6 62.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 73.13 109.332 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . 0.586 ' CE2' ' O ' ' A' ' 833' ' ' VAL . 1.0 OUTLIER -86.54 -14.99 41.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 73.43 110.998 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . 0.562 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 8.5 mtpt -87.78 -16.87 32.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 73.34 109.307 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 836' ' ' ASP . 18.1 pt-20 -101.43 -28.16 12.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 74.24 110.343 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 7.9 p -69.25 -26.78 64.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 75.33 108.274 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.562 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.2 OUTLIER -111.63 -170.87 1.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 74.32 111.026 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.509 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 14.8 m -152.05 161.77 2.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 73.43 109.266 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.0 p -138.39 132.77 31.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 74.51 110.008 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 11.5 mmm180 -122.8 143.77 41.1 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 63.02 110.351 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . 0.42 ' O ' ' CB ' ' A' ' 847' ' ' HIS . 18.4 Cg_endo -74.98 -89.66 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.448 1.762 . . . . 72.33 111.003 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . 0.511 ' CG ' ' HD2' ' A' ' 848' ' ' PRO . 1.1 t-80 81.72 146.71 0.1 Allowed Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 72.12 109.614 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . 0.511 ' HD2' ' CG ' ' A' ' 847' ' ' HIS . 18.3 Cg_endo -74.99 79.69 2.6 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.502 1.791 . . . . 74.1 110.999 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . 0.469 ' CG ' ' HD2' ' A' ' 850' ' ' PRO . 4.1 ttmm -126.14 142.84 43.77 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 74.24 109.296 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . 0.469 ' HD2' ' CG ' ' A' ' 849' ' ' LYS . 18.3 Cg_endo -74.97 -84.36 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.528 1.804 . . . . 73.43 111.007 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 17.8 ptpt -169.86 -179.9 3.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 75.34 109.294 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 35.0 tp60 -136.55 144.15 44.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 74.12 110.275 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . 0.442 ' CD1' ' O ' ' A' ' 853' ' ' PHE . 12.2 t80 -85.38 108.03 17.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 74.52 111.016 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 1.7 m -165.81 -179.48 5.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 74.13 109.966 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 1.2 m -39.54 -69.18 0.13 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 72.23 110.021 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . 0.528 ' CE2' ' CE1' ' A' ' 830' ' ' HIS . 5.1 m-30 -98.41 177.78 5.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 74.25 111.039 179.919 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 4.3 mt-10 -112.79 120.2 40.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.137 . . . . 71.25 110.235 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -103.63 127.23 51.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 75.23 109.264 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 17.7 ttm-85 -116.17 16.48 15.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.12 . . . . 73.42 110.289 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -170.72 156.95 5.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.145 . . . . 51.14 109.265 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . 0.411 ' HB2' ' NZ ' ' A' ' 861' ' ' LYS . 0.1 OUTLIER -103.8 161.24 14.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 73.44 109.297 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.45 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 0.8 OUTLIER -135.56 142.32 39.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 64.23 109.267 179.943 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 40.2 m-85 -142.26 175.53 9.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 74.02 110.996 -179.967 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . 0.401 ' HB3' ' CE2' ' A' ' 873' ' ' TRP . 26.8 p -74.25 143.4 45.09 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.129 . . . . 73.23 108.316 179.947 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -81.77 -15.82 53.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 74.24 109.273 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 19.8 mmm180 -54.13 -176.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 72.35 110.308 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 46.0 tt0 -63.53 -42.19 98.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 74.32 110.296 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . 0.508 ' HB3' ' CD2' ' A' ' 871' ' ' HIS . 13.2 m120 -59.27 128.24 36.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 64.14 109.291 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 7.5 m -107.93 -22.86 12.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 63.51 108.316 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 59.5 p -91.38 34.69 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 70.25 109.987 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . 0.508 ' CD2' ' HB3' ' A' ' 868' ' ' ASN . 5.4 m-70 -130.83 98.29 4.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 75.41 109.607 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -97.84 143.76 28.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 71.34 109.288 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.401 ' CE2' ' HB3' ' A' ' 864' ' ' CYS . 44.2 m0 -102.58 -51.93 3.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 74.5 107.987 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -157.25 -135.22 1.88 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.548 1.155 . . . . 75.04 111.007 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . . . . . . . . . 1.4 pp -149.87 174.92 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 0.767 . . . . 72.21 109.35 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.45 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -101.89 114.75 29.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.563 1.165 . . . . 75.22 109.607 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . . . . . . . . . 1.3 m -120.02 172.6 6.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 74.35 109.286 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 4.3 ttpm? -131.57 145.55 51.77 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.154 . . . . 75.53 109.268 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.456 ' CD1' ' CZ ' ' A' ' 856' ' ' PHE . 9.0 t80 -129.97 148.87 51.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 74.44 111.036 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.81 -30.92 0.27 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 70.51 109.306 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 881' ' ' THR . . . . . 0.4 ' N ' ' C ' ' A' ' 879' ' ' TYR . 18.8 m -71.45 -72.52 0.22 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 72.52 110.353 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . 0.563 ' CE2' ' HB3' ' A' ' 920' ' ' PRO . 14.2 m-85 -149.88 173.3 13.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 73.41 111.028 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 -96.12 99.65 11.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 70.15 110.343 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . . . . . . . . . 1.4 pp -140.54 154.68 69.55 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 64.43 109.28 -179.982 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 149.4 36.46 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.5 1.789 . . . . 72.43 110.974 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . 0.553 HG13 ' CD2' ' A' ' 830' ' ' HIS . 92.3 t -123.36 119.46 57.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 75.24 109.307 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 2.1 mt -111.26 177.88 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 72.21 109.338 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . 0.418 ' HD3' ' CG ' ' A' ' 890' ' ' GLU . 9.9 ptpp? -101.6 174.12 6.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 72.43 109.271 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . . . . . . . . . 2.3 tt -83.88 -30.68 7.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.097 . . . . 74.43 109.324 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . 0.418 ' CG ' ' HD3' ' A' ' 888' ' ' LYS . 6.8 pt-20 -91.39 31.5 1.15 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 74.41 110.261 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 3.3 t -103.08 -35.84 8.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.162 . . . . 74.22 109.966 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.4 p90 -135.46 163.38 30.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 74.42 111.033 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . 0.466 HG13 ' CD2' ' A' ' 904' ' ' LEU . 1.5 m -94.96 169.71 1.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 74.13 109.297 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . 0.462 HG12 ' CE ' ' A' ' 806' ' ' LYS . 1.5 t -125.1 103.28 11.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 74.55 109.296 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . 0.458 ' CG ' ' HB3' ' A' ' 902' ' ' GLN . 12.5 tt0 -107.18 117.84 35.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 71.45 110.3 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -70.26 145.46 51.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 72.03 109.319 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -88.65 -12.88 10.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 65.13 109.281 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -102.02 -1.4 31.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 74.33 109.313 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 899' ' ' THR . . . . . 0.428 ' OG1' ' CB ' ' A' ' 896' ' ' ASP . 8.7 p -137.54 -47.88 0.57 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 72.51 110.41 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.454 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.44 8.55 68.02 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.512 1.133 . . . . 73.41 110.951 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 29.1 t -81.78 111.81 18.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.47 0.747 . . . . 74.51 109.33 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . 0.458 ' HB3' ' CG ' ' A' ' 895' ' ' GLU . 1.6 pt20 -98.0 139.37 33.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 71.54 110.3 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 52.3 m -145.31 152.24 39.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 61.04 110.423 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . 0.466 ' CD2' HG13 ' A' ' 893' ' ' VAL . 0.2 OUTLIER -128.43 112.49 14.44 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.494 1.122 . . . . 74.1 109.312 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 24.6 m-85 -74.48 -175.03 2.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 75.44 110.991 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 80.9 p -125.55 -48.75 1.67 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 72.54 109.953 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . 0.492 ' HD3' ' CZ3' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -104.62 161.98 13.66 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.494 1.121 . . . . 74.44 109.321 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.492 ' CZ3' ' HD3' ' A' ' 907' ' ' LYS . 4.8 m-90 -80.79 -25.35 37.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 75.33 108.017 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 8.0 ptmt -60.76 -15.67 31.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 73.42 109.298 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -93.01 30.19 1.67 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 72.12 109.291 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 14.8 p90 -66.79 153.54 43.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 75.54 110.992 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 24.4 t-80 -127.53 10.86 6.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 74.33 109.613 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . 0.431 ' CD1' ' N ' ' A' ' 913' ' ' PHE . 3.3 m-30 -114.54 -171.93 2.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 72.12 110.998 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 7.4 pt-20 -129.59 165.34 21.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 73.14 110.317 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 1.1 ptmm? -71.76 127.92 34.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 75.23 109.345 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.477 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 19.2 mt -134.83 142.31 41.83 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 74.14 109.338 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.477 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.1 Cg_endo -75.02 131.2 13.99 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.527 1.804 . . . . 72.53 111.014 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.565 ' CZ ' HD22 ' A' ' 834' ' ' LEU . 4.1 t80 -71.68 104.18 3.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 75.14 111.006 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -74.6 125.11 89.99 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 72.53 109.269 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . 0.563 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.5 Cg_endo -74.94 -17.9 19.32 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.529 1.805 . . . . 74.54 111.039 179.936 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.4 -28.7 69.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 74.11 109.309 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -76.18 -32.3 58.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.122 . . . . 75.32 110.298 179.98 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 923' ' ' MET . . . . . 0.464 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 2.1 mmt -60.35 -57.79 11.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 74.14 111.013 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.1 p -77.71 178.54 7.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 74.43 110.007 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 8.9 tppt? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 74.42 109.303 179.959 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.298 -0.63 . . . . 64.41 109.298 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 12.7 t -101.83 -9.79 20.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 70.4 109.981 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 49.8 mt-30 71.3 28.81 2.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 73.4 110.264 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 -78.65 170.16 17.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 75.14 110.265 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 27.5 mttt -100.33 154.64 37.09 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 74.05 109.282 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 168.65 24.36 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.481 1.779 . . . . 74.24 110.994 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 5.4 ptpp? -126.54 161.89 50.02 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 74.42 109.344 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -177.11 3.25 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.509 1.794 . . . . 75.22 111.038 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . 0.467 ' CG2' ' HA ' ' A' ' 804' ' ' GLU . 0.3 OUTLIER -78.26 139.71 60.46 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 75.1 109.264 -179.958 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 -90.76 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.493 1.786 . . . . 72.53 111.015 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -117.35 -11.54 10.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 74.14 109.313 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -155.73 155.94 33.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 74.03 109.336 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . 0.467 ' HA ' ' CG2' ' A' ' 800' ' ' VAL . 3.6 pt-20 -95.26 112.58 24.27 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.47 1.107 . . . . 70.02 110.261 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . 0.461 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.3 t-20 -119.45 147.14 44.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 75.41 109.277 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.461 ' N ' ' ND2' ' A' ' 805' ' ' ASN . 15.6 ttpt -127.18 147.88 50.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 74.11 109.311 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.417 ' HG2' ' N ' ' A' ' 808' ' ' LEU . 27.7 ttpt -96.77 158.52 15.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 72.14 109.302 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . 0.417 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 5.4 mp -129.36 143.14 50.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 73.35 109.316 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 7.1 mp -121.05 166.87 13.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.122 . . . . 73.4 109.305 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.434 ' SG ' ' NE2' ' A' ' 871' ' ' HIS . 1.8 t -103.46 113.15 26.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 61.1 108.263 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 20.5 ttt180 -44.17 -26.15 0.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 75.35 110.307 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.564 ' HG3' ' CD2' ' A' ' 871' ' ' HIS . 6.6 mmmt -41.44 -76.59 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 74.12 109.342 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 11.0 t -121.93 20.07 10.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 74.25 108.312 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.503 ' NZ ' HE22 ' A' ' 902' ' ' GLN . 0.0 OUTLIER 52.84 66.22 1.29 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 73.3 109.295 179.985 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -133.05 147.28 52.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 74.33 109.35 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . 0.446 HD23 ' CZ ' ' A' ' 819' ' ' TYR . 0.8 OUTLIER -40.39 136.95 1.16 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 75.24 109.291 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . 0.563 ' HA ' ' CH2' ' A' ' 873' ' ' TRP . . . -127.15 -46.31 1.52 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.42 1.075 . . . . 73.14 109.305 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -167.53 -177.16 3.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 64.13 108.286 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . 0.446 ' CZ ' HD23 ' A' ' 816' ' ' LEU . 97.0 m-85 -132.82 143.25 49.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 72.02 110.963 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 820' ' ' THR . . . . . 0.43 ' HA ' ' CG2' ' A' ' 823' ' ' VAL . 0.6 OUTLIER -60.97 -25.62 66.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 70.3 110.394 179.963 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -61.03 -24.65 66.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 64.42 109.277 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 19.7 m-20 -118.69 36.56 4.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 72.41 109.316 -179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . 0.43 ' CG2' ' HA ' ' A' ' 820' ' ' THR . 3.2 t -111.09 124.22 67.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 71.43 109.302 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . 0.471 ' HG3' ' CD1' ' A' ' 834' ' ' LEU . 16.1 mmt85 -135.86 134.21 38.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 74.34 110.315 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . 0.601 ' CG1' ' CD1' ' A' ' 831' ' ' TYR . 0.8 OUTLIER -108.9 138.98 33.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 62.2 109.292 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . . . . . . . . . 5.5 mt -84.31 83.14 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 74.14 109.323 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 14.6 mm-40 70.0 38.11 1.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 64.2 110.286 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . 0.408 ' HG3' ' N ' ' A' ' 915' ' ' LYS . 9.6 mt-10 47.12 36.72 4.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 74.12 110.33 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 17.8 t -114.44 -38.96 3.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 74.22 108.318 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.655 ' CE1' ' CG2' ' A' ' 886' ' ' VAL . 0.8 OUTLIER -137.11 136.96 38.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.15 . . . . 72.0 109.574 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . 0.601 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 32.2 m-85 -92.4 135.84 33.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 74.22 110.98 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 832' ' ' THR . . . . . 0.588 ' OG1' ' CE1' ' A' ' 830' ' ' HIS . 36.1 m -144.28 161.86 37.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 75.24 110.378 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . . . . . . . . . 85.9 t -135.04 138.73 48.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 71.13 109.292 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.545 HD22 ' CE2' ' A' ' 918' ' ' PHE . 2.6 mp -111.44 171.29 7.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 62.42 109.313 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 111.86 114.28 3.38 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.489 1.118 . . . . 70.23 111.02 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -52.73 -28.85 23.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 0.763 . . . . 73.42 109.316 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -50.55 -41.53 54.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 72.42 109.312 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . 0.52 ' CD1' ' C ' ' A' ' 838' ' ' PHE . 0.5 OUTLIER -81.76 -21.43 37.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 74.42 111.042 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . 0.465 ' O ' ' CD1' ' A' ' 842' ' ' PHE . 34.1 mttm -63.94 -41.96 97.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 74.24 109.288 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 -83.14 -7.8 59.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 72.04 110.312 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 51.5 m -79.42 -23.45 43.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 74.42 108.297 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.567 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.9 p90 -119.2 -169.93 1.83 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.143 . . . . 74.34 111.021 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.567 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 4.0 m -149.46 151.53 12.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 72.1 109.279 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.6 p -105.97 134.62 48.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 73.02 110.01 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . 0.555 ' CG ' ' CE1' ' A' ' 863' ' ' PHE . 20.0 mmm180 -107.03 150.93 40.44 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 72.23 110.284 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . 0.515 ' O ' ' CB ' ' A' ' 847' ' ' HIS . 18.5 Cg_endo -74.99 -162.19 0.14 Allowed 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.499 1.789 . . . . 73.42 111.026 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . 0.515 ' CB ' ' O ' ' A' ' 846' ' ' PRO . 6.1 m-70 88.13 151.76 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 74.34 109.61 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -162.49 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.533 1.807 . . . . 75.3 110.995 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 1.4 ttpm? -87.59 137.54 32.12 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 65.13 109.28 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -162.6 0.16 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.422 1.748 . . . . 63.31 110.991 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 9.7 ptmm? -129.73 41.39 3.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 75.05 109.324 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 82.6 mt-30 -105.09 -67.83 0.89 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 75.42 110.317 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . 0.496 ' CD2' ' HD3' ' A' ' 858' ' ' LYS . 4.0 m-85 -63.72 129.12 38.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 74.13 110.966 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 11.0 t -99.29 -53.28 3.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 71.31 109.954 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 47.2 m -52.94 -76.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 70.01 109.956 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 4.1 m-30 -85.81 173.34 10.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 72.41 110.999 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -124.65 122.11 36.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.473 1.108 . . . . 74.55 110.299 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . 0.496 ' HD3' ' CD2' ' A' ' 853' ' ' PHE . 17.9 mtmt -98.01 97.54 9.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 75.22 109.3 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 26.3 ttt180 -81.46 5.44 17.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 75.21 110.236 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -175.1 159.62 2.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 74.02 109.287 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . 0.447 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 0.1 OUTLIER -105.16 164.64 11.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 63.31 109.288 -179.993 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.511 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -143.11 139.46 27.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 73.45 109.309 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . 0.555 ' CE1' ' CG ' ' A' ' 845' ' ' ARG . 3.4 m-85 -141.02 177.56 7.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.089 . . . . 75.23 111.013 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . 0.413 ' HB2' ' NE1' ' A' ' 873' ' ' TRP . 4.8 t -75.3 144.7 42.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 74.3 108.291 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -84.95 -14.02 48.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 74.33 109.281 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . 0.404 ' NE ' ' HA ' ' A' ' 866' ' ' ARG . 2.4 mmp_? -54.45 170.24 0.16 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.115 . . . . 73.31 110.298 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 13.2 tm0? -46.25 -56.4 5.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 63.21 110.299 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -40.63 133.73 1.94 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 70.34 109.324 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 5.9 t -103.19 -29.55 11.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.142 . . . . 72.11 108.322 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 29.4 p -91.42 34.61 0.95 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 74.45 110.005 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . 0.564 ' CD2' ' HG3' ' A' ' 812' ' ' LYS . 5.5 t-160 -114.18 101.85 9.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 72.14 109.593 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 5.0 p-10 -103.88 132.27 50.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 75.15 109.273 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.563 ' CH2' ' HA ' ' A' ' 817' ' ' ALA . 22.5 m0 -90.71 -55.76 3.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 73.35 108.013 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -158.6 -135.36 1.86 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.443 1.089 . . . . 70.54 111.032 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . 0.454 HD12 ' CG1' ' A' ' 877' ' ' VAL . 1.2 pp -143.73 173.72 5.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 0.778 . . . . 63.44 109.32 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.459 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -114.29 112.93 23.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 74.45 109.633 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . 0.454 ' CG1' HD12 ' A' ' 875' ' ' ILE . 1.4 m -120.25 -175.81 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 74.25 109.27 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . 0.407 ' N ' HG23 ' A' ' 877' ' ' VAL . 18.1 tttp -144.38 144.77 31.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 74.22 109.259 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.43 ' CD2' HG21 ' A' ' 881' ' ' THR . 4.4 t80 -145.21 163.02 35.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.563 1.165 . . . . 75.33 110.988 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . 0.426 ' C ' ' O ' ' A' ' 879' ' ' TYR . 70.6 mmtt -37.76 -66.56 0.24 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.564 1.165 . . . . 74.41 109.307 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 881' ' ' THR . . . . . 0.43 HG21 ' CD2' ' A' ' 879' ' ' TYR . 0.1 OUTLIER -37.99 -78.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 64.23 110.387 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . 0.562 ' CZ ' ' HB3' ' A' ' 920' ' ' PRO . 24.6 m-85 -151.3 173.95 13.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.462 1.101 . . . . 74.22 111.038 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -98.13 99.4 10.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 75.45 110.336 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . 0.406 HG22 ' CZ ' ' A' ' 918' ' ' PHE . 1.3 pp -137.61 161.01 62.83 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 74.52 109.33 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . 0.401 ' CB ' ' O ' ' A' ' 875' ' ' ILE . 18.3 Cg_endo -74.99 165.43 31.35 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.444 1.76 . . . . 64.52 110.998 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . 0.655 ' CG2' ' CE1' ' A' ' 830' ' ' HIS . 88.0 t -125.66 147.79 30.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 71.24 109.297 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . 0.558 HG21 ' CE2' ' A' ' 892' ' ' PHE . 10.8 mt -133.54 161.82 40.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.459 1.099 . . . . 72.12 109.291 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 25.8 mttm -98.75 172.36 7.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.148 . . . . 72.45 109.29 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . 0.561 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 2.2 tp -74.89 -44.79 44.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 75.44 109.244 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . 0.41 ' N ' HG23 ' A' ' 889' ' ' ILE . 0.0 OUTLIER -86.46 8.71 20.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 74.12 110.32 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 11.7 t -70.95 -37.54 72.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 74.41 109.996 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . 0.558 ' CE2' HG21 ' A' ' 887' ' ' ILE . 1.3 p90 -140.45 162.14 36.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 64.33 110.987 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . . . . . . . . . 1.5 m -95.14 167.14 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 74.23 109.3 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . 0.485 ' CG1' ' O ' ' A' ' 894' ' ' VAL . 0.9 OUTLIER -124.32 113.44 36.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 71.41 109.324 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 6.5 tt0 -116.82 122.17 43.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 73.43 110.305 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.462 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -71.07 141.69 50.86 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 75.25 109.31 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.55 -7.28 10.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 71.45 109.288 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -94.67 -10.67 31.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 74.31 109.256 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 2.0 p -137.23 -47.5 0.58 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 75.23 110.43 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 96.34 13.64 47.66 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.543 1.152 . . . . 73.11 111.01 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 17.9 t -84.23 114.82 25.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.508 0.77 . . . . 74.12 109.26 -179.95 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . 0.503 HE22 ' NZ ' ' A' ' 814' ' ' LYS . 0.8 OUTLIER -94.35 145.92 24.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 74.1 110.295 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.4 m -153.32 144.84 23.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 74.11 110.389 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -118.69 116.14 25.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 75.32 109.305 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 5.1 m-30 -63.78 -177.49 0.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 75.15 110.959 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 15.9 m -117.27 -53.76 2.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 74.54 109.992 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . 0.402 ' HD3' ' CZ3' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -128.96 158.57 38.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 75.15 109.279 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.561 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 3.1 m-90 -68.24 -29.93 68.86 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.997 -1.112 . . . . 74.31 107.997 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 5.5 pttp -43.5 -29.62 0.48 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 75.45 109.293 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -97.28 45.65 1.04 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 75.22 109.299 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 908' ' ' TRP . 44.0 p90 -77.46 134.64 38.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 72.14 111.01 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 36.0 m-70 -111.39 14.75 21.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 74.31 109.564 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -106.51 -172.87 2.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 72.35 110.999 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . 0.413 ' O ' ' CG2' ' A' ' 825' ' ' VAL . 8.8 pt-20 -139.26 160.58 39.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 70.13 110.286 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . 0.408 ' N ' ' HG3' ' A' ' 828' ' ' GLU . 0.1 OUTLIER -70.03 125.95 28.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 64.43 109.291 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.468 HG22 ' CD ' ' A' ' 824' ' ' ARG . 24.8 mt -135.2 140.22 34.01 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 75.44 109.313 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.465 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.3 Cg_endo -74.95 125.98 9.7 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.453 1.765 . . . . 72.44 110.995 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.545 ' CE2' HD22 ' A' ' 834' ' ' LEU . 3.8 t80 -62.27 120.38 10.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 75.4 110.969 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 -95.92 128.85 35.89 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 74.32 109.279 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . 0.562 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.0 Cg_endo -75.02 -17.65 19.33 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.504 1.791 . . . . 73.52 110.96 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.52 -23.57 66.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 72.25 109.268 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . 0.458 ' HB2' ' CD2' ' A' ' 834' ' ' LEU . 2.0 mt-10 -89.87 -24.69 21.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.145 . . . . 64.25 110.296 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 923' ' ' MET . . . . . 0.468 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 23.6 mtp -64.37 -43.21 95.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 73.51 110.969 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 3.0 m -161.1 167.11 26.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 71.32 110.014 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . 0.436 ' HA ' ' CE ' ' A' ' 925' ' ' LYS . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 74.51 109.27 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 20.5 m-20 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.308 -0.627 . . . . 75.34 109.308 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 50.5 m -111.21 149.2 31.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 64.11 109.984 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 91.7 mm-40 -108.94 13.41 24.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 64.44 110.276 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -56.5 167.7 0.67 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 73.45 110.29 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 9.7 mmtp -134.93 155.53 79.17 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 75.44 109.337 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 159.23 41.64 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.501 1.79 . . . . 73.42 110.983 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.45 155.76 46.74 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 73.33 109.319 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 139.39 24.12 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.498 1.788 . . . . 75.44 110.99 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -121.97 136.98 26.72 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 73.33 109.301 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -89.34 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.513 1.796 . . . . 71.33 111.003 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . 0.415 ' O ' ' CE ' ' A' ' 803' ' ' LYS . 0.3 OUTLIER -171.56 171.69 5.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 64.23 109.295 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . 0.415 ' CE ' ' O ' ' A' ' 802' ' ' ASP . 3.9 mtmt -178.11 161.41 1.49 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 74.41 109.298 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 1.4 pm0 -125.96 3.37 7.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 75.41 110.302 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . 0.457 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.0 t-20 -122.56 146.88 47.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 73.31 109.31 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.462 ' CE ' HG11 ' A' ' 894' ' ' VAL . 17.0 ttpt -125.44 150.73 47.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 64.52 109.301 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.42 ' O ' ' N ' ' A' ' 895' ' ' GLU . 25.3 ttpt -96.78 157.82 15.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 75.12 109.284 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . 0.403 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 6.0 mp -129.75 143.17 50.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 73.52 109.324 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 7.8 mp -124.12 171.31 9.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 73.41 109.28 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.452 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.8 t -104.48 114.64 29.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 72.42 108.298 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -49.9 -22.23 1.44 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 75.15 110.293 -179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.549 ' HE2' ' CD2' ' A' ' 871' ' ' HIS . 26.4 mmmt -47.32 -77.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 74.51 109.294 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 9.0 p -118.07 22.96 11.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 73.43 108.288 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.9 mmmm 47.44 70.18 0.44 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 74.51 109.322 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -137.08 147.85 46.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 72.25 109.307 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . . . . . . . . . 1.7 tm? -40.31 137.04 1.12 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 64.42 109.275 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -126.35 -46.69 1.62 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 53.13 109.309 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 3.7 p -172.3 -173.16 1.03 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 63.5 108.317 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 84.4 m-85 -131.24 147.86 52.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 73.32 110.991 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 820' ' ' THR . . . . . 0.473 ' HA ' ' CG1' ' A' ' 823' ' ' VAL . 0.6 OUTLIER -65.01 -21.92 66.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 71.3 110.397 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . 0.42 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -71.57 -6.24 39.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 72.22 109.245 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . 0.419 ' HA ' ' NH2' ' A' ' 824' ' ' ARG . 0.7 OUTLIER -130.77 9.03 4.93 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 44.24 109.294 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . 0.473 ' CG1' ' HA ' ' A' ' 820' ' ' THR . 0.9 OUTLIER -97.72 123.09 49.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.46 1.1 . . . . 74.41 109.303 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . 0.467 ' HG2' ' CG2' ' A' ' 916' ' ' ILE . 4.5 mtm180 -136.54 125.62 24.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 73.44 110.297 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . . . . . . . . . 3.1 m -95.6 153.73 3.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 71.51 109.33 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . 0.59 ' CG2' ' CE1' ' A' ' 879' ' ' TYR . 6.4 mt -97.47 85.89 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 75.52 109.261 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 18.4 mm-40 65.77 25.64 11.36 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 75.34 110.304 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . 0.464 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 18.1 mt-10 63.58 40.55 7.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 73.4 110.31 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 60.5 m -112.39 -37.56 4.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 65.3 108.312 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.582 ' NE2' ' CE2' ' A' ' 856' ' ' PHE . 1.0 OUTLIER -138.14 160.34 39.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 74.44 109.611 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . . . . . . . . . 7.4 m-85 -114.31 103.94 11.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.451 1.094 . . . . 73.31 111.029 179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 2.9 m -121.1 161.25 22.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 72.51 110.39 -179.975 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . 0.448 ' CG2' HG23 ' A' ' 823' ' ' VAL . 74.7 t -135.44 144.47 33.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 73.44 109.313 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.457 HD13 ' CZ ' ' A' ' 824' ' ' ARG . 3.8 mp -107.93 168.42 9.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 72.43 109.267 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 106.73 128.98 6.13 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.516 1.135 . . . . 75.5 111.041 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -58.45 -27.66 64.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 0.746 . . . . 63.43 109.317 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -55.91 -39.82 72.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.13 . . . . 74.31 109.277 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 14.2 t80 -85.95 -14.36 44.91 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 71.11 110.995 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 22.5 mtmt -70.15 -33.03 71.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 74.41 109.315 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -87.69 -7.88 56.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 75.03 110.321 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 3.2 t -78.98 -29.45 43.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 75.2 108.336 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.468 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 1.1 p90 -118.12 -169.96 1.79 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 75.34 111.034 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.468 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 8.0 m -146.38 158.23 11.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 63.02 109.307 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 7.2 p -124.45 114.18 19.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 75.23 110.002 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . 0.57 ' HG3' ' CE1' ' A' ' 863' ' ' PHE . 0.5 OUTLIER -94.32 116.36 66.32 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 74.32 110.249 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 67.33 5.94 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.454 1.765 . . . . 73.31 111.022 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . . . . . . . . . 32.6 t-80 -134.41 90.94 23.28 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 71.35 109.571 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 168.28 25.13 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.543 1.812 . . . . 73.44 110.98 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 8.6 ptmt -113.32 163.41 18.34 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 72.35 109.301 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 159.03 42.06 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.46 1.768 . . . . 65.5 111.007 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -43.98 119.98 1.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 74.25 109.317 179.927 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 13.7 tm0? -140.13 155.91 46.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 74.53 110.288 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -85.65 111.33 19.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 74.25 110.976 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 1.9 t -164.22 173.59 12.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 74.41 110.007 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 47.1 t -71.36 -68.5 0.44 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 44.33 109.998 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . 0.582 ' CE2' ' NE2' ' A' ' 830' ' ' HIS . 6.5 m-30 -87.05 178.13 7.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 74.13 111.021 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -128.75 109.83 11.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 74.12 110.281 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . 0.449 ' HG2' ' CG1' ' A' ' 877' ' ' VAL . 5.9 mtmm -96.5 112.7 24.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 74.33 109.332 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 40.7 mtp180 -104.91 13.29 31.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 73.33 110.311 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -173.01 148.21 1.71 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 72.13 109.304 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -106.41 134.46 49.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 70.31 109.248 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.474 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.1 pp -105.56 149.39 9.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 72.25 109.289 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . 0.57 ' CE1' ' HG3' ' A' ' 845' ' ' ARG . 32.9 m-85 -145.51 177.61 8.73 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 74.32 111.032 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . 0.587 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 8.3 t -73.73 143.76 45.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.567 1.167 . . . . 74.02 108.315 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -87.63 -20.91 25.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 62.15 109.315 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 3.5 mmp_? -60.54 -177.97 0.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 70.15 110.309 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 21.8 mp0 -44.43 -28.3 0.54 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 73.12 110.313 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . 0.546 ' HB3' ' CD2' ' A' ' 871' ' ' HIS . 33.5 m-80 -82.65 116.67 22.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 73.13 109.353 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 8.7 p -111.28 -46.87 3.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 64.04 108.31 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 2.1 t -63.63 -13.42 42.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 74.41 109.981 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . 0.549 ' CD2' ' HE2' ' A' ' 812' ' ' LYS . 5.8 m-70 -84.88 113.57 21.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 74.11 109.545 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -96.61 134.5 39.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 74.45 109.296 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.587 ' CZ2' ' SG ' ' A' ' 864' ' ' CYS . 36.6 m0 -88.62 -42.25 12.13 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.968 -1.123 . . . . 74.54 107.968 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -161.44 -137.34 2.18 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.489 1.118 . . . . 75.12 111.035 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . 0.421 HD12 ' CG1' ' A' ' 877' ' ' VAL . 1.4 pp -140.07 171.98 12.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.443 0.731 . . . . 75.22 109.329 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.47 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.6 t60 -109.39 117.55 34.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 71.41 109.621 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . 0.449 ' CG1' ' HG2' ' A' ' 858' ' ' LYS . 1.2 m -142.84 173.48 6.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 74.13 109.315 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 14.7 tttt -119.74 135.93 54.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 75.2 109.323 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.59 ' CE1' ' CG2' ' A' ' 826' ' ' ILE . 28.7 t80 -150.69 146.34 26.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.465 1.103 . . . . 73.04 111.0 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . 0.556 ' HG2' ' CD1' ' A' ' 879' ' ' TYR . 64.4 mmtt 53.65 46.74 25.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 74.05 109.29 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 881' ' ' THR . . . . . 0.473 ' O ' ' CG2' ' A' ' 881' ' ' THR . 0.6 OUTLIER 50.89 22.4 1.16 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 74.21 110.388 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . 0.547 ' CG ' ' O ' ' A' ' 880' ' ' LYS . 15.6 m-85 -122.1 144.54 48.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 72.44 111.006 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 7.2 tp10 -106.07 108.95 20.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 74.52 110.305 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . . . . . . . . . 1.3 pp -159.06 152.23 18.59 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 71.13 109.303 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 147.66 34.21 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.526 1.803 . . . . 71.32 110.991 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . . . . . . . . . 5.9 t -100.54 141.95 16.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 72.31 109.324 179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 2.6 mm -133.97 -179.22 3.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 75.23 109.267 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 19.2 pttt -126.46 -172.77 2.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 75.12 109.291 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . 0.435 ' CD1' ' CB ' ' A' ' 905' ' ' TYR . 1.2 tt -85.05 -36.46 11.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 75.0 109.294 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 12.5 pt-20 -90.55 34.74 0.88 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 73.53 110.304 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -104.05 -33.0 8.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 73.34 109.991 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -146.49 165.03 30.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 73.21 111.001 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -95.09 165.23 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 73.11 109.324 179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . 0.462 HG11 ' CE ' ' A' ' 806' ' ' LYS . 0.9 OUTLIER -121.12 108.23 22.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.528 1.143 . . . . 63.31 109.287 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . 0.452 ' CG ' ' HB3' ' A' ' 902' ' ' GLN . 23.7 tt0 -111.12 119.59 39.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 64.4 110.27 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.456 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -74.25 140.73 45.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 70.33 109.299 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.08 -5.2 10.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 74.04 109.256 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -95.75 -20.29 18.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 72.22 109.302 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 2.2 p -126.41 -44.61 1.7 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 72.21 110.393 179.992 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.456 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 93.0 16.27 48.48 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.501 1.126 . . . . 71.52 111.003 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 5.4 t -89.73 116.85 31.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.775 . . . . 73.53 109.333 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . 0.452 ' HB3' ' CG ' ' A' ' 895' ' ' GLU . 0.7 OUTLIER -101.48 148.18 25.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 73.3 110.27 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 17.3 m -153.82 159.88 42.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 73.54 110.412 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -132.02 112.07 12.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 73.4 109.294 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . 0.435 ' CB ' ' CD1' ' A' ' 889' ' ' ILE . 60.3 m-85 -69.19 175.65 3.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 63.11 111.02 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 1.6 p -110.79 -58.62 2.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 74.03 109.982 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -113.15 169.25 9.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 63.13 109.285 -179.942 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.577 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 3.3 m-90 -68.07 -10.24 52.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.127 . . . . 74.25 108.003 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . 0.422 ' N ' ' HD2' ' A' ' 909' ' ' LYS . 7.3 mmmm -75.7 -37.67 59.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.122 . . . . 65.34 109.323 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -75.66 -2.8 31.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 73.44 109.362 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . 0.577 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -63.48 155.49 29.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 71.42 110.96 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 8.1 m-70 -133.0 13.02 4.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 64.54 109.623 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 91.5 m-85 -80.88 -172.08 3.51 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.542 1.151 . . . . 72.31 110.998 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -139.35 157.69 45.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 72.44 110.343 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . 0.464 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 0.4 OUTLIER -75.05 125.52 29.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 73.23 109.325 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.478 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 25.7 mt -134.04 140.51 36.46 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 74.21 109.316 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.478 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.01 124.73 8.84 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.498 1.788 . . . . 74.15 110.976 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.444 ' CE1' HD21 ' A' ' 834' ' ' LEU . 6.2 t80 -79.46 95.46 5.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.13 . . . . 71.32 110.98 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -75.75 136.67 70.41 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.14 . . . . 73.44 109.3 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . 0.5 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.02 -11.58 21.45 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.473 1.775 . . . . 73.31 110.977 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -74.52 -27.22 60.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 70.34 109.315 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -79.89 -52.43 7.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.429 1.081 . . . . 75.42 110.302 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 923' ' ' MET . . . . . 0.471 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 18.7 ttm -38.36 -52.87 1.53 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 73.03 111.045 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.0 m -159.59 162.18 35.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 70.35 109.99 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 2.4 tppp? . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 70.45 109.248 -179.969 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 1.3 p30 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.253 -0.647 . . . . 71.22 109.253 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -59.08 138.62 57.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 73.11 110.016 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 17.8 tm0? -99.58 -16.06 18.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.124 . . . . 73.4 110.289 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 21.8 pt-20 -87.75 158.56 18.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 64.34 110.29 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 1.5 mmmp? -118.88 159.5 44.33 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 73.42 109.286 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 178.37 7.35 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.512 1.796 . . . . 72.24 111.027 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 15.3 pttp -113.29 155.42 44.58 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 74.32 109.296 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 138.46 23.14 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.549 1.815 . . . . 74.55 110.986 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . 0.472 ' CG1' ' HD2' ' A' ' 801' ' ' PRO . 77.8 t -135.44 142.93 43.14 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 75.31 109.301 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . 0.472 ' HD2' ' CG1' ' A' ' 800' ' ' VAL . 18.4 Cg_endo -75.01 -81.9 0.0 OUTLIER 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.509 1.794 . . . . 74.52 110.986 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -162.29 172.07 16.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 71.25 109.293 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 1.4 mtmm -179.15 152.95 0.58 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.547 1.155 . . . . 74.22 109.278 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . 0.406 ' CG ' ' N ' ' A' ' 805' ' ' ASN . 17.4 pt-20 -128.11 -53.09 1.3 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 74.35 110.315 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . 0.481 ' ND2' ' CB ' ' A' ' 821' ' ' ALA . 2.3 t-20 -123.94 147.5 47.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 74.24 109.28 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.471 ' CE ' HG11 ' A' ' 894' ' ' VAL . 12.6 ttpt -133.56 152.82 51.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.105 . . . . 73.41 109.274 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.446 ' O ' ' N ' ' A' ' 895' ' ' GLU . 28.4 ttpt -97.12 160.64 14.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 75.33 109.276 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . 0.421 ' N ' ' CG ' ' A' ' 807' ' ' LYS . 6.4 mp -127.72 149.67 50.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.095 . . . . 64.53 109.323 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . 0.426 ' HB2' ' CG2' ' A' ' 893' ' ' VAL . 5.6 mp -126.74 166.64 17.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.111 . . . . 73.23 109.262 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.5 OUTLIER -104.09 109.9 21.87 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 1.127 . . . . 74.34 108.324 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -44.41 -26.06 0.31 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.43 1.081 . . . . 74.34 110.26 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.487 ' NZ ' ' NE2' ' A' ' 871' ' ' HIS . 0.4 OUTLIER -44.11 -78.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 75.0 109.305 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 44.4 t -115.27 20.54 14.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 54.24 108.28 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 810' ' ' CYS . 5.5 mmmm 48.68 66.14 1.16 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 75.11 109.29 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -134.43 146.3 49.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.548 1.155 . . . . 74.31 109.289 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . 0.413 ' CD2' ' HG3' ' A' ' 807' ' ' LYS . 1.3 tm? -40.32 137.92 0.98 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 63.13 109.282 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -124.75 -44.54 1.95 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 74.14 109.294 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 6.2 p -172.7 -172.68 0.91 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 71.0 108.28 -179.933 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 97.4 m-85 -129.77 144.61 51.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 74.34 110.999 179.96 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 820' ' ' THR . . . . . 0.468 ' OG1' ' CE1' ' A' ' 913' ' ' PHE . 0.6 OUTLIER -65.22 -22.72 66.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 74.51 110.379 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . 0.481 ' CB ' ' ND2' ' A' ' 805' ' ' ASN . . . -60.75 -16.81 44.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 75.34 109.257 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 29.2 m-20 -111.1 -29.37 7.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 75.31 109.293 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . 0.542 ' CG2' ' CG1' ' A' ' 833' ' ' VAL . 11.6 t -72.81 108.85 4.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 61.54 109.267 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -125.64 128.87 48.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 75.51 110.296 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . . . . . . . . . 5.2 m -75.92 140.46 17.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 70.11 109.282 180.0 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . 0.456 ' CG2' ' O ' ' A' ' 826' ' ' ILE . 2.8 mt -82.42 82.96 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 73.52 109.318 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 10.7 mt-10 55.95 26.75 10.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.142 . . . . 73.41 110.277 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . 0.419 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 29.1 mt-10 75.27 50.66 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 74.51 110.334 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 28.1 t -116.99 -42.62 2.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 75.33 108.307 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.638 ' CG ' ' CG1' ' A' ' 886' ' ' VAL . 0.2 OUTLIER -166.88 164.28 16.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 75.15 109.595 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . 0.462 ' C ' ' CG2' ' A' ' 832' ' ' THR . 12.8 m-85 -93.77 124.96 38.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 74.15 110.993 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 832' ' ' THR . . . . . 0.462 ' CG2' ' C ' ' A' ' 831' ' ' TYR . 7.2 p -151.32 136.76 17.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 63.32 110.415 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . 0.542 ' CG1' ' CG2' ' A' ' 823' ' ' VAL . 0.8 OUTLIER -103.63 172.55 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 71.44 109.302 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.687 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 1.8 mt -122.68 -178.44 3.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 73.34 109.329 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . 0.592 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 79.36 134.23 1.04 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.5 1.125 . . . . 73.25 110.969 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . 0.409 ' CB ' ' HE3' ' A' ' 839' ' ' LYS . 2.1 m-20 -71.3 -11.96 61.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 0.784 . . . . 73.14 109.284 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -48.45 -39.76 23.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 72.34 109.31 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . 0.595 ' CD1' ' C ' ' A' ' 838' ' ' PHE . 0.8 OUTLIER -86.46 -23.81 25.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 71.23 110.967 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . 0.557 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 3.8 mtmp? -61.58 -17.86 56.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 73.21 109.316 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.6 pt-20 -100.59 -7.77 23.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 65.02 110.282 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 5.6 m -93.18 -15.75 25.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 75.31 108.312 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.557 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.3 OUTLIER -122.92 -170.37 2.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 75.21 111.023 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.498 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 2.8 m -147.43 166.02 5.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 74.11 109.295 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.9 p -144.21 138.71 28.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 73.34 109.964 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 14.9 mmm-85 -121.43 125.96 26.67 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.437 1.086 . . . . 73.55 110.305 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 113.98 3.92 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.488 1.783 . . . . 71.04 110.986 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . 0.541 ' CG ' ' O ' ' A' ' 847' ' ' HIS . 13.5 p80 -175.41 91.34 0.29 Allowed Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 75.41 109.593 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 166.95 28.1 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.492 1.785 . . . . 74.22 110.975 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . 0.469 ' CG ' ' HD2' ' A' ' 850' ' ' PRO . 24.0 ttmt -127.58 142.15 43.2 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 74.12 109.299 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . 0.469 ' HD2' ' CG ' ' A' ' 849' ' ' LYS . 18.4 Cg_endo -74.96 -45.3 0.29 Allowed 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.454 1.765 . . . . 72.31 111.005 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 22.0 mtmm -60.74 128.75 38.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 75.52 109.255 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 11.8 tp60 -135.24 129.91 34.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 62.4 110.304 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . 0.413 ' O ' ' N ' ' A' ' 855' ' ' SER . 19.1 m-85 -140.62 -177.29 4.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 75.13 111.022 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 1.4 m -44.01 97.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 75.03 109.976 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 855' ' ' SER . . . . . 0.413 ' N ' ' O ' ' A' ' 853' ' ' PHE . 56.8 p -176.24 -177.07 0.84 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.103 . . . . 74.44 109.986 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -85.71 -174.95 5.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 72.13 111.01 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 10.4 mt-10 -90.04 104.18 16.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 63.23 110.312 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 10.0 pttp -111.15 133.25 53.66 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 63.51 109.311 179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 6.9 tpp85 -132.32 14.9 4.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 75.33 110.27 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -176.49 164.45 2.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 73.42 109.334 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . 0.414 ' HB2' ' NE2' ' A' ' 847' ' ' HIS . 3.2 mptt -109.87 170.0 8.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 72.21 109.331 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.466 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 0.9 OUTLIER -142.89 145.82 22.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 75.31 109.308 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . 0.467 ' HB2' ' CG2' ' A' ' 843' ' ' VAL . 19.8 m-85 -145.84 167.94 22.02 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 72.14 110.967 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . 0.588 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 5.8 t -66.94 139.83 57.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 72.23 108.282 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . 0.468 ' HB1' ' CA ' ' A' ' 842' ' ' PHE . . . -87.15 -15.62 37.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 54.13 109.302 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 12.8 mmm180 -57.28 -175.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 73.02 110.334 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 16.7 tp60 -54.19 -24.41 18.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 75.33 110.323 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 9.6 m120 -96.03 104.72 16.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 73.12 109.288 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 1.9 t -107.84 -21.85 12.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 71.03 108.325 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 9.3 t -68.27 -8.67 41.44 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.485 1.116 . . . . 74.53 109.992 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . 0.487 ' NE2' ' NZ ' ' A' ' 812' ' ' LYS . 43.6 t60 -91.78 134.88 34.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 72.11 109.586 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . 0.413 ' OD2' ' N ' ' A' ' 872' ' ' ASP . 0.5 OUTLIER -103.93 111.47 24.02 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 74.34 109.266 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.588 ' CZ2' ' SG ' ' A' ' 864' ' ' CYS . 13.2 m0 -68.6 -67.24 0.48 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 75.15 108.033 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -146.47 -130.42 2.12 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.5 1.125 . . . . 73.21 111.038 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . 0.448 ' CD1' HG12 ' A' ' 877' ' ' VAL . 1.9 pp -147.82 154.69 10.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 0.763 . . . . 75.2 109.326 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.466 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.7 t60 -91.35 115.97 28.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 75.51 109.629 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . 0.507 ' CG2' ' CG2' ' A' ' 886' ' ' VAL . 26.5 m -121.88 155.89 26.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 73.23 109.316 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . 0.467 ' HD2' ' CB ' ' A' ' 883' ' ' GLU . 8.1 tttm -156.01 144.96 20.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 74.24 109.319 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.608 ' CD1' ' N ' ' A' ' 879' ' ' TYR . 0.5 OUTLIER -145.65 164.61 31.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 75.42 111.0 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . 0.429 ' O ' ' C ' ' A' ' 881' ' ' THR . 2.0 mptm? -39.17 -63.01 0.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 74.23 109.27 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 881' ' ' THR . . . . . 0.52 ' HB ' ' CD2' ' A' ' 879' ' ' TYR . 1.3 m -36.66 -74.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 74.44 110.388 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . 0.463 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 26.1 m-85 -143.58 173.21 11.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 73.35 110.975 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . 0.505 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 5.9 pt-20 -128.91 109.7 11.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 65.13 110.265 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . 0.573 HG12 ' CZ ' ' A' ' 918' ' ' PHE . 0.3 OUTLIER -159.35 160.6 28.29 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 74.34 109.303 179.937 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 134.81 18.15 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.528 1.804 . . . . 74.41 110.984 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . 0.638 ' CG1' ' CG ' ' A' ' 830' ' ' HIS . 84.7 t -111.83 109.32 28.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 74.12 109.295 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . 0.459 HG23 ' CB ' ' A' ' 891' ' ' SER . 1.5 mt -104.84 -176.31 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 72.55 109.326 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . 0.436 ' CD ' ' HG3' ' A' ' 890' ' ' GLU . 8.0 ptpt -106.53 -177.89 3.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 75.03 109.255 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . 0.488 HG22 ' CD1' ' A' ' 908' ' ' TRP . 11.6 tt -87.78 -28.55 5.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.527 1.142 . . . . 75.41 109.279 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . 0.436 ' HG3' ' CD ' ' A' ' 888' ' ' LYS . 6.7 pt-20 -90.74 32.94 0.94 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 73.43 110.287 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 891' ' ' SER . . . . . 0.459 ' CB ' HG23 ' A' ' 887' ' ' ILE . 1.9 m -102.78 -24.0 13.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 71.45 110.001 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . 0.407 ' CD1' HD21 ' A' ' 808' ' ' LEU . 1.4 p90 -157.94 169.93 23.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 75.34 111.023 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . 0.464 HG12 ' CD2' ' A' ' 904' ' ' LEU . 1.2 m -95.89 166.59 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 73.43 109.264 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . 0.471 HG11 ' CE ' ' A' ' 806' ' ' LYS . 1.3 t -126.06 110.79 24.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 75.22 109.31 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 807' ' ' LYS . 15.4 tt0 -114.2 121.71 44.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 64.22 110.284 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -69.96 143.55 52.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 74.54 109.27 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -87.85 -8.14 10.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 65.13 109.301 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -100.75 -14.69 17.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 64.21 109.303 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 13.4 p -126.45 -47.5 1.58 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 72.44 110.388 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.454 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 90.6 13.56 59.51 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.455 1.097 . . . . 74.02 111.016 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 20.3 t -84.32 108.33 16.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.486 0.756 . . . . 74.43 109.316 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 11.2 pt20 -91.85 137.0 32.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 74.05 110.327 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 21.6 m -140.32 154.28 46.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 71.01 110.41 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . 0.464 ' CD2' HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -133.59 113.49 12.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 74.25 109.274 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 90.6 m-85 -82.18 -170.42 2.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 75.31 110.964 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 77.8 p -122.81 -52.24 1.9 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.515 1.134 . . . . 75.24 109.984 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . 0.468 ' CG ' ' HG3' ' A' ' 909' ' ' LYS . 0.1 OUTLIER -121.5 161.68 21.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.168 . . . . 73.45 109.315 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.488 ' CD1' HG22 ' A' ' 889' ' ' ILE . 0.1 OUTLIER -71.53 -20.72 62.0 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.955 -1.128 . . . . 75.22 107.955 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . 0.468 ' HG3' ' CG ' ' A' ' 907' ' ' LYS . 5.4 mtpt -48.04 -26.86 1.98 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 74.35 109.284 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -90.7 37.86 0.93 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 72.41 109.304 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . 0.593 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 23.3 p90 -74.72 132.24 41.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.11 . . . . 75.4 110.991 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 33.6 m80 -125.69 3.43 7.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 71.41 109.592 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . 0.468 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 0.5 OUTLIER -81.34 -165.61 0.98 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 70.03 110.984 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 -133.82 149.68 51.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.102 . . . . 72.51 110.309 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . 0.419 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 4.9 ptpp? -64.48 124.06 20.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 64.02 109.273 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.47 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 36.2 mt -133.08 141.29 40.31 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 73.11 109.316 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.47 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.4 Cg_endo -74.98 141.1 26.29 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.494 1.786 . . . . 74.05 111.007 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.687 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 26.3 t80 -85.6 111.8 20.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.455 1.097 . . . . 73.41 110.972 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -83.32 125.21 74.83 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.488 1.118 . . . . 74.25 109.26 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . 0.463 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -75.03 -12.05 21.44 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.498 1.789 . . . . 71.42 110.997 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -72.49 -26.3 61.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.09 . . . . 65.41 109.322 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . 0.462 ' CB ' HD11 ' A' ' 834' ' ' LEU . 0.7 OUTLIER -81.8 -50.95 8.64 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 73.34 110.325 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 923' ' ' MET . . . . . . . . . . . . . 25.4 ttm -38.73 -55.57 1.46 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.56 1.162 . . . . 75.34 111.008 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 5.0 p -84.18 172.16 12.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 75.01 109.933 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 28.9 ttmt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 74.51 109.333 -179.997 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.338 -0.616 . . . . 73.41 109.338 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 34.3 t -122.35 164.11 18.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.143 . . . . 75.43 109.981 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 20.9 tt0 -123.24 27.68 7.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 74.04 110.293 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 7.6 pt-20 -72.74 135.15 45.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 74.0 110.312 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 12.6 mmtp -123.13 159.4 54.42 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 75.21 109.281 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 179.87 5.66 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.511 1.795 . . . . 74.43 110.976 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 3.3 ptpt -103.26 158.31 32.05 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.093 . . . . 75.04 109.316 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -178.48 4.2 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.498 1.788 . . . . 71.13 110.972 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . 0.469 ' CG2' ' HD2' ' A' ' 801' ' ' PRO . 2.5 p -85.66 142.86 37.51 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 74.54 109.327 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . 0.469 ' HD2' ' CG2' ' A' ' 800' ' ' VAL . 18.4 Cg_endo -74.97 -74.66 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.457 1.767 . . . . 73.24 110.994 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -155.76 -174.25 4.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.14 . . . . 72.31 109.255 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . 0.465 ' CE ' ' HB2' ' A' ' 898' ' ' ALA . 1.4 mtpp 173.44 -178.7 0.08 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 75.25 109.304 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 2.9 pt-20 -110.9 -50.43 2.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.112 . . . . 74.44 110.317 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . 0.461 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.7 t-20 -123.9 148.65 46.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 72.21 109.27 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.467 ' CE ' HG12 ' A' ' 894' ' ' VAL . 15.2 ttpt -141.81 152.83 44.07 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.508 1.13 . . . . 75.45 109.289 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 895' ' ' GLU . 18.7 ttpt -96.56 149.46 21.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 75.11 109.309 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . 0.443 HD21 ' CD1' ' A' ' 892' ' ' PHE . 6.5 mp -123.86 143.11 50.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 74.23 109.279 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 6.5 mp -121.61 170.67 9.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 72.02 109.292 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.455 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.8 t -104.66 112.69 25.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 73.14 108.302 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -48.22 -23.35 0.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 75.31 110.313 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.525 ' HG3' ' CE1' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -45.78 -77.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 75.14 109.352 179.948 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 4.0 t -119.16 22.2 11.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 64.3 108.267 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.3 mmmm 50.03 69.58 0.6 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 74.13 109.305 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . 0.401 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -136.82 144.6 43.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 64.54 109.312 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . 0.436 ' C ' ' CD1' ' A' ' 816' ' ' LEU . 1.5 tm? -39.88 137.46 0.93 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 71.24 109.345 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . 0.466 ' HA ' ' CH2' ' A' ' 873' ' ' TRP . . . -124.92 -48.9 1.74 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.503 1.127 . . . . 72.25 109.284 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.8 p -167.67 -173.33 2.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 44.31 108.288 -179.945 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 81.5 m-85 -131.32 146.87 52.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 71.32 110.989 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 820' ' ' THR . . . . . 0.468 ' HA ' ' CG1' ' A' ' 823' ' ' VAL . 0.7 OUTLIER -63.79 -23.95 67.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 74.24 110.396 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . 0.421 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -76.05 -7.69 55.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.426 1.079 . . . . 75.21 109.268 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -122.32 -2.53 9.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 70.32 109.299 -179.95 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . 0.468 ' CG1' ' HA ' ' A' ' 820' ' ' THR . 0.5 OUTLIER -93.81 126.68 46.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 72.01 109.282 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 9.8 mtt180 -142.82 119.93 11.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 73.12 110.266 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . 0.483 ' HB ' ' CD1' ' A' ' 831' ' ' TYR . 10.0 p -80.16 156.22 4.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 71.43 109.278 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . . . . . . . . . 7.1 mt -103.96 80.33 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 73.1 109.313 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 62.29 47.7 5.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 73.12 110.329 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 9.4 mt-10 49.09 34.77 6.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 72.31 110.296 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . 0.544 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 61.2 m -102.18 -42.56 6.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 71.23 108.32 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.544 ' CG ' ' O ' ' A' ' 829' ' ' CYS . 17.9 m170 -165.88 137.05 3.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 63.24 109.585 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . 0.483 ' CD1' ' HB ' ' A' ' 825' ' ' VAL . 23.1 m-85 -85.71 130.67 34.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 73.01 111.021 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 7.2 p -130.25 167.05 19.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.089 . . . . 73.33 110.39 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . 0.419 HG23 ' CG2' ' A' ' 823' ' ' VAL . 9.1 t -131.88 143.31 40.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 73.15 109.285 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.523 HD22 ' CE2' ' A' ' 918' ' ' PHE . 3.2 mp -110.72 -179.71 3.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 75.3 109.317 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 98.23 113.93 3.31 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.517 1.136 . . . . 54.4 111.016 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -64.7 -15.66 61.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 0.776 . . . . 74.44 109.267 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -59.51 -42.07 91.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 75.43 109.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . 0.488 ' N ' ' CD1' ' A' ' 838' ' ' PHE . 2.3 m-30 -86.4 -11.8 50.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 75.44 111.0 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . 0.517 ' O ' ' CD1' ' A' ' 842' ' ' PHE . 52.2 mttt -66.02 -29.14 69.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 75.02 109.298 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -90.77 -14.05 32.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 75.01 110.33 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 35.9 m -73.77 -22.04 59.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 74.2 108.291 -179.979 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.517 ' CD1' ' O ' ' A' ' 839' ' ' LYS . 1.6 p90 -118.16 -169.85 1.77 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 70.33 111.015 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.479 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 2.7 m -149.64 164.73 3.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 63.5 109.302 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.4 t -139.72 127.7 22.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 53.34 110.015 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 4.7 mmt180 -104.87 154.85 38.32 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 75.33 110.27 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 150.63 38.38 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.516 1.798 . . . . 74.25 111.013 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . 0.559 ' CD2' ' HD2' ' A' ' 848' ' ' PRO . 3.0 t60 -172.96 148.53 1.68 Allowed Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 74.22 109.61 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . 0.559 ' HD2' ' CD2' ' A' ' 847' ' ' HIS . 18.6 Cg_endo -74.98 -164.36 0.23 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.565 1.824 . . . . 75.23 111.033 179.94 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 18.0 tttt -90.82 138.13 26.5 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 75.35 109.298 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 -89.64 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.454 1.765 . . . . 74.13 110.991 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -136.42 173.76 11.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 74.41 109.304 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 47.9 tp60 -111.69 108.44 17.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 75.4 110.261 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 25.6 m-85 -139.52 167.78 21.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 74.12 111.018 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 23.4 m -54.26 -49.23 70.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.115 . . . . 71.1 110.007 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 3.4 m -61.36 -176.05 0.06 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 74.11 110.025 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 9.4 m-30 -83.6 152.36 24.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.545 1.153 . . . . 71.41 110.98 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -128.49 112.35 14.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 72.12 110.246 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . 0.526 ' H ' ' NZ ' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -66.65 146.12 54.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 74.53 109.297 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 36.9 mtp180 -123.76 18.98 9.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.15 . . . . 65.33 110.225 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -168.34 136.77 2.26 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.109 . . . . 75.33 109.287 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 8.9 mptt -96.67 110.12 22.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 73.2 109.287 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.467 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.2 pp -89.49 135.82 25.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 73.05 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 78.5 m-85 -127.99 175.62 8.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 74.3 111.022 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 14.0 p -76.25 141.08 41.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 73.41 108.328 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -81.02 -15.42 56.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 65.11 109.336 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 19.1 mmm180 -54.0 -175.28 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 71.24 110.279 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 47.1 mt-30 -59.33 -60.29 4.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 71.01 110.279 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 6.2 t-20 -46.18 134.77 8.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.122 . . . . 74.22 109.306 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 51.2 m -108.25 -20.93 12.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 74.45 108.299 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 1.9 p -91.3 24.66 2.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.122 . . . . 63.21 109.991 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . 0.666 ' CE1' ' CD1' ' A' ' 873' ' ' TRP . 0.1 OUTLIER -121.44 104.36 9.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 74.23 109.608 179.952 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -101.67 154.49 18.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 74.24 109.251 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.666 ' CD1' ' CE1' ' A' ' 871' ' ' HIS . 26.6 m0 -99.85 -53.81 3.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 73.02 108.016 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -162.09 -137.27 2.16 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.458 1.099 . . . . 63.3 111.023 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . 0.462 HD12 ' CG1' ' A' ' 877' ' ' VAL . 1.8 pp -142.74 163.41 17.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.491 0.759 . . . . 73.51 109.323 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.467 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 2.2 t60 -103.78 117.85 35.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 75.31 109.583 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . 0.462 ' CG1' HD12 ' A' ' 875' ' ' ILE . 1.2 m -121.2 -175.99 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 74.21 109.294 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 50.5 tttp -137.84 146.81 43.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 74.25 109.31 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.405 ' C ' ' N ' ' A' ' 881' ' ' THR . 5.8 t80 -132.82 149.93 52.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 74.12 110.969 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 25.7 mmtm -42.1 -29.7 0.25 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 73.21 109.254 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 881' ' ' THR . . . . . 0.405 ' N ' ' C ' ' A' ' 879' ' ' TYR . 19.9 m -75.0 -74.96 0.18 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 64.43 110.42 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -148.29 173.6 12.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 73.15 111.05 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 6.3 pt-20 -100.7 117.1 34.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 71.32 110.317 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . 0.434 ' CG2' ' HE1' ' A' ' 923' ' ' MET . 1.4 pp -155.16 157.03 31.73 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 72.22 109.271 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 134.89 18.36 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.539 1.81 . . . . 72.31 111.003 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . 0.514 HG21 ' CG ' ' A' ' 830' ' ' HIS . 0.2 OUTLIER -110.16 141.68 24.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.412 1.07 . . . . 74.31 109.278 -179.954 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 2.2 mt -125.28 179.76 2.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 74.45 109.31 179.971 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 49.8 mtmt -98.69 -176.1 3.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 74.11 109.303 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . 0.523 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 3.7 tp -90.22 -35.49 7.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 74.23 109.335 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 2.0 pp20? -98.83 15.45 25.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 70.03 110.322 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 2.8 t -75.87 -37.68 58.68 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 73.32 110.022 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . 0.443 ' CD1' HD21 ' A' ' 808' ' ' LEU . 1.4 p90 -131.04 163.86 26.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 73.45 111.05 179.961 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . 0.453 ' CG1' HD23 ' A' ' 904' ' ' LEU . 1.4 m -95.11 169.29 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 73.33 109.348 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . 0.467 HG12 ' CE ' ' A' ' 806' ' ' LYS . 0.5 OUTLIER -126.32 105.98 15.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.519 1.137 . . . . 72.34 109.339 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . 0.434 ' N ' ' O ' ' A' ' 807' ' ' LYS . 11.2 tt0 -110.08 118.94 37.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 64.14 110.306 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.451 ' O ' ' N ' ' A' ' 900' ' ' GLY . 2.2 m-20 -69.92 142.98 52.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 73.21 109.317 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -87.65 -6.45 10.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 72.34 109.301 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . 0.465 ' HB2' ' CE ' ' A' ' 803' ' ' LYS . . . -102.45 -13.36 17.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 72.33 109.277 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 9.9 p -129.23 -47.95 1.2 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 65.45 110.407 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.451 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 90.72 18.23 48.84 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.537 1.148 . . . . 33.12 110.99 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 25.0 t -87.95 109.54 19.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 0.772 . . . . 73.51 109.337 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -92.1 143.19 26.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 75.32 110.261 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 68.2 m -153.78 152.04 30.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 71.02 110.375 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . 0.453 HD23 ' CG1' ' A' ' 893' ' ' VAL . 0.2 OUTLIER -125.64 119.41 27.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 75.11 109.308 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 10.5 m-30 -74.14 -170.25 0.92 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 74.25 110.991 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 37.6 m -128.36 -44.43 1.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 75.35 110.051 179.94 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 2.5 tppt? -132.13 155.63 47.82 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.14 . . . . 75.43 109.304 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.523 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 1.3 m-90 -64.75 -23.4 67.23 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.979 -1.119 . . . . 73.4 107.979 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 16.7 pttp -44.14 -27.4 0.39 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.534 1.146 . . . . 74.15 109.279 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . 0.415 ' N ' ' C ' ' A' ' 908' ' ' TRP . 46.9 m-20 -97.97 44.54 1.04 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 73.3 109.301 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . 0.461 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 50.7 p90 -77.84 130.55 36.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 70.14 110.954 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . 0.455 ' CG ' ' O ' ' A' ' 912' ' ' HIS . 71.7 t60 -116.59 21.18 13.64 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.423 1.077 . . . . 74.33 109.583 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 23.3 m-85 -123.32 -171.46 2.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 73.51 111.011 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 8.7 pt-20 -132.05 149.26 52.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 71.23 110.278 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . 0.479 ' CD ' ' O ' ' A' ' 915' ' ' LYS . 0.7 OUTLIER -65.67 119.68 11.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 71.31 109.294 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.469 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 21.5 mt -122.38 142.36 36.91 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 74.31 109.316 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.469 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.2 Cg_endo -74.98 115.85 4.41 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.537 1.809 . . . . 70.45 111.001 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.523 ' CE2' HD22 ' A' ' 834' ' ' LEU . 5.3 t80 -50.21 116.09 1.71 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 64.32 110.965 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -88.08 125.95 62.54 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 74.04 109.256 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -14.68 21.05 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.448 1.762 . . . . 72.34 110.952 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -70.63 -27.2 63.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 73.41 109.274 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.4 mt-10 -96.63 -21.43 17.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 72.51 110.319 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 923' ' ' MET . . . . . 0.449 ' O ' ' NZ ' ' A' ' 839' ' ' LYS . 2.3 ttt -69.38 -45.14 70.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 74.14 111.006 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 16.5 m -98.09 172.22 7.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 74.12 110.02 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 30.6 ttmt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 73.44 109.279 -179.982 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.314 -0.624 . . . . 72.4 109.314 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 10.7 m -157.55 163.05 38.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 73.54 109.977 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -111.68 2.7 17.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 71.23 110.296 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 5.4 tp10 -62.51 111.22 1.95 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.421 1.075 . . . . 75.33 110.332 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 12.5 mmtm -82.56 154.71 68.72 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 71.22 109.297 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 179.91 5.63 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.482 1.78 . . . . 74.34 110.982 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 1.7 ptmm? -111.73 155.91 42.37 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 73.33 109.346 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 142.82 28.35 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.499 1.789 . . . . 61.55 110.991 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . 0.477 ' CG2' ' HD2' ' A' ' 801' ' ' PRO . 0.3 OUTLIER -134.07 147.81 65.48 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 75.23 109.249 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . 0.477 ' HD2' ' CG2' ' A' ' 800' ' ' VAL . 18.3 Cg_endo -75.05 -78.32 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.545 1.813 . . . . 74.34 111.019 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -137.54 -175.16 3.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 71.21 109.314 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . 0.418 ' NZ ' ' HE2' ' A' ' 806' ' ' LYS . 3.2 ptmm? -167.51 174.39 7.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 74.53 109.337 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 6.6 pt-20 -136.2 -55.88 0.76 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 74.32 110.282 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . 0.474 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 1.5 t-20 -125.95 147.79 49.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 63.15 109.276 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.474 ' N ' ' ND2' ' A' ' 805' ' ' ASN . 9.7 ttpt -134.38 152.64 51.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 75.14 109.322 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.508 ' HE2' ' CZ ' ' A' ' 819' ' ' TYR . 25.9 ttmt -96.83 161.6 13.78 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.095 . . . . 74.53 109.294 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . 0.41 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 6.1 mp -124.94 158.05 34.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 70.43 109.244 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . 0.423 ' HB2' ' CG2' ' A' ' 893' ' ' VAL . 4.4 mp -134.33 166.52 22.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 70.53 109.224 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.45 ' O ' ' N ' ' A' ' 812' ' ' LYS . 3.4 t -104.43 105.73 15.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 72.44 108.258 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . 0.401 ' HA ' ' NZ ' ' A' ' 814' ' ' LYS . 67.1 ttt180 -39.12 -29.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.452 1.095 . . . . 74.44 110.297 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 810' ' ' CYS . 0.2 OUTLIER -41.38 -78.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 72.04 109.322 179.955 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 96.0 m -117.2 19.81 13.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 75.43 108.307 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.428 ' N ' ' O ' ' A' ' 810' ' ' CYS . 0.0 OUTLIER 50.8 65.25 1.53 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 73.4 109.332 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -128.55 146.45 50.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 72.44 109.237 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . 0.439 ' C ' ' CD1' ' A' ' 816' ' ' LEU . 0.4 OUTLIER -39.88 134.71 1.4 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 70.14 109.337 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -117.36 -48.67 2.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 64.0 109.349 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . 0.441 ' SG ' ' CG1' ' A' ' 833' ' ' VAL . 0.6 OUTLIER -176.13 -167.57 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 75.2 108.255 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . 0.508 ' CZ ' ' HE2' ' A' ' 807' ' ' LYS . 37.7 m-85 -125.49 153.52 43.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.411 1.07 . . . . 72.14 111.039 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 820' ' ' THR . . . . . 0.6 ' OG1' ' CE1' ' A' ' 913' ' ' PHE . 5.0 t -75.49 -18.73 59.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 73.52 110.369 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . 0.41 ' HB3' ' ND2' ' A' ' 805' ' ' ASN . . . -77.38 -0.73 26.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 65.45 109.296 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -125.01 2.11 8.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 72.53 109.296 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . 0.497 ' O ' ' CD ' ' A' ' 824' ' ' ARG . 2.7 p -87.34 129.95 37.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 73.44 109.261 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . 0.497 ' CD ' ' O ' ' A' ' 823' ' ' VAL . 3.5 mmm180 -148.37 118.26 7.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 74.41 110.309 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . 0.544 HG11 ' CD1' ' A' ' 831' ' ' TYR . 4.1 m -78.85 155.58 4.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 75.52 109.27 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . 0.536 HG21 ' CE2' ' A' ' 879' ' ' TYR . 4.9 mt -94.82 82.84 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 72.43 109.272 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 41.5 mm-40 52.29 36.07 18.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 72.42 110.322 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . 0.461 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 11.3 mt-10 67.09 45.66 1.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 71.13 110.312 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . 0.593 ' O ' ' CD2' ' A' ' 830' ' ' HIS . 81.6 m -114.09 -39.67 3.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 74.53 108.331 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.593 ' CD2' ' O ' ' A' ' 829' ' ' CYS . 25.7 m170 -157.72 158.42 35.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 74.14 109.556 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . 0.544 ' CD1' HG11 ' A' ' 825' ' ' VAL . 0.1 OUTLIER -108.34 99.13 8.57 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 70.3 110.989 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 832' ' ' THR . . . . . 0.424 ' CG2' ' O ' ' A' ' 885' ' ' PRO . 2.6 m -114.74 -172.56 2.14 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 74.13 110.391 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . 0.441 ' CG1' ' SG ' ' A' ' 818' ' ' CYS . 3.5 t -138.86 168.35 19.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 74.34 109.282 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.624 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 6.1 mt -128.46 169.18 14.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 65.02 109.279 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . 0.597 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 95.48 132.89 7.15 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.475 1.109 . . . . 72.44 111.016 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 16.0 p-10 -65.31 -11.93 46.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 0.759 . . . . 73.1 109.305 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -52.4 -39.38 60.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 75.33 109.288 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . 0.597 ' CD1' ' C ' ' A' ' 838' ' ' PHE . 0.6 OUTLIER -85.77 -23.78 27.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 75.14 111.031 179.967 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 3.9 mtmp? -61.3 -24.39 66.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 74.54 109.31 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 18.5 pt-20 -100.93 -10.88 20.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 75.51 110.241 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 89.2 m -84.16 -32.55 24.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 74.31 108.297 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.548 ' CZ ' ' HG3' ' A' ' 885' ' ' PRO . 0.1 OUTLIER -121.69 -171.46 2.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 74.22 110.975 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.503 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 5.5 m -148.24 163.87 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 73.21 109.328 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 7.3 p -137.52 127.65 26.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 70.15 110.007 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 5.3 mmm-85 -123.82 148.99 58.24 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 73.3 110.293 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . 0.487 ' O ' ' CB ' ' A' ' 847' ' ' HIS . 18.4 Cg_endo -74.98 -162.43 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.508 1.794 . . . . 74.14 111.033 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . 0.487 ' CB ' ' O ' ' A' ' 846' ' ' PRO . 1.8 m170 87.15 90.32 0.04 OUTLIER Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 72.21 109.608 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 134.56 17.95 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.46 1.768 . . . . 73.24 110.978 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . 0.644 ' H ' ' NZ ' ' A' ' 861' ' ' LYS . 5.4 tppt? -140.96 108.36 6.37 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 75.11 109.301 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 145.51 31.39 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.54 1.811 . . . . 63.33 110.997 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 13.3 ptmt -120.07 -174.48 2.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 71.02 109.291 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 96.6 mt-30 -42.96 -75.28 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 73.23 110.342 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 52.0 p90 -129.49 151.9 49.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 71.43 111.019 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 3.8 m -174.28 116.6 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 64.42 110.044 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 49.5 m -53.71 -58.98 5.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 73.34 110.001 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -86.46 -178.68 6.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 74.1 110.995 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -134.11 95.35 3.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.086 . . . . 74.54 110.31 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -59.89 156.94 13.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 73.22 109.333 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 31.9 ttp85 -130.89 6.72 4.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 73.4 110.315 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . 0.48 ' O ' ' CB ' ' A' ' 876' ' ' HIS . . . -173.83 117.59 0.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 71.5 109.314 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . 0.644 ' NZ ' ' H ' ' A' ' 849' ' ' LYS . 12.4 mptt -67.32 165.69 15.86 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.508 1.13 . . . . 70.43 109.288 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . . . . . . . . . 1.2 pp -127.11 148.22 31.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 71.01 109.295 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . 0.479 ' CE1' ' HB3' ' A' ' 872' ' ' ASP . 26.7 m-85 -149.12 153.73 38.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 75.31 111.029 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . 0.516 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 3.4 t -61.88 128.35 35.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 75.01 108.329 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -68.61 -23.51 64.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 64.53 109.241 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 16.9 mmm180 -52.08 -178.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 74.22 110.283 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 16.5 tm0? -39.75 -44.23 1.53 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.5 1.125 . . . . 72.54 110.332 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . 0.406 ' HB3' ' ND1' ' A' ' 871' ' ' HIS . 69.4 m-80 -80.0 102.68 9.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 65.2 109.308 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 7.6 m -94.98 -19.19 20.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 63.31 108.302 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 77.2 p -94.57 25.67 3.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 72.22 109.966 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . 0.406 ' ND1' ' HB3' ' A' ' 868' ' ' ASN . 7.6 m170 -110.7 97.74 7.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.155 . . . . 74.23 109.578 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . 0.479 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -93.61 129.0 40.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 71.43 109.297 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.565 ' CD1' ' N ' ' A' ' 873' ' ' TRP . 0.0 OUTLIER -120.36 1.66 10.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 74.31 108.015 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . 0.448 ' HA3' ' CD1' ' A' ' 887' ' ' ILE . . . -172.15 -156.97 12.96 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.539 1.149 . . . . 70.13 110.991 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . . . . . . . . . 1.8 pp -148.35 176.5 1.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 72.14 109.325 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.48 ' CB ' ' O ' ' A' ' 860' ' ' ALA . 2.3 t-80 -122.63 105.06 9.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 74.54 109.622 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . 0.414 HG13 ' CG1' ' A' ' 886' ' ' VAL . 1.2 m -109.36 -178.67 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 70.43 109.304 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 30.2 tttt -129.72 146.3 51.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 74.31 109.29 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.536 ' CE2' HG21 ' A' ' 826' ' ' ILE . 4.3 t80 -127.84 157.34 40.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 71.32 110.968 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 28.9 mmtp -47.25 -28.95 2.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 73.43 109.337 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 4.8 m -80.34 -73.03 0.38 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 55.11 110.405 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . 0.518 ' CE2' ' HB3' ' A' ' 920' ' ' PRO . 20.6 m-85 -150.84 172.1 16.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 74.22 110.994 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 3.1 mt-10 -102.52 126.17 49.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 74.52 110.286 180.0 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . 0.479 HG12 ' CE2' ' A' ' 918' ' ' PHE . 0.9 OUTLIER -156.02 159.54 31.45 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 75.4 109.302 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . 0.548 ' HG3' ' CZ ' ' A' ' 842' ' ' PHE . 18.4 Cg_endo -74.98 115.34 4.26 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.472 1.775 . . . . 71.52 110.986 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . 0.51 HG22 ' CG ' ' A' ' 830' ' ' HIS . 1.5 p -100.92 124.83 54.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 70.24 109.294 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . 0.456 HG22 ' CB ' ' A' ' 891' ' ' SER . 2.1 mm -118.37 178.7 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 75.21 109.284 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . 0.459 ' CG ' ' HB2' ' A' ' 891' ' ' SER . 14.5 ptpt -93.47 179.64 5.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 70.33 109.313 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . 0.502 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -85.05 -40.0 14.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 74.5 109.289 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -89.74 38.8 0.93 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.514 1.134 . . . . 72.33 110.283 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 891' ' ' SER . . . . . 0.459 ' HB2' ' CG ' ' A' ' 888' ' ' LYS . 1.4 t -105.85 -38.23 6.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 72.15 109.968 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -129.56 171.86 12.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.571 1.17 . . . . 72.12 111.006 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . 0.423 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.0 OUTLIER -106.76 169.6 2.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 61.11 109.295 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . 0.472 ' CG1' ' HD2' ' A' ' 806' ' ' LYS . 0.8 OUTLIER -126.15 109.78 22.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 73.34 109.296 179.958 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . 0.441 ' N ' ' O ' ' A' ' 807' ' ' LYS . 38.7 tt0 -113.26 122.19 46.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 74.33 110.281 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.448 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -72.19 143.79 48.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 64.44 109.263 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -88.12 -8.92 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.135 . . . . 73.0 109.266 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -105.85 -5.67 19.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 73.31 109.294 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 899' ' ' THR . . . . . 0.465 ' CG2' HG21 ' A' ' 800' ' ' VAL . 3.8 p -134.14 -47.93 0.78 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 73.45 110.352 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 87.94 16.51 59.48 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.493 1.12 . . . . 43.54 111.018 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 40.7 t -82.67 107.12 14.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.469 0.746 . . . . 73.41 109.29 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 7.9 pt20 -92.41 138.2 31.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.148 . . . . 63.51 110.268 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 21.4 m -152.97 158.81 42.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 71.34 110.414 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -130.88 112.29 12.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 64.33 109.294 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . 0.457 ' CD1' ' N ' ' A' ' 905' ' ' TYR . 5.1 m-30 -73.83 -179.26 3.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 72.53 110.994 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 5.2 t -118.82 -38.98 3.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 71.35 110.032 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -124.16 161.1 26.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 73.24 109.316 179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.597 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 1.1 m-90 -69.46 -14.67 63.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 74.35 107.969 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.55 -12.2 50.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 73.32 109.288 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 8.0 m-20 -88.15 -10.56 49.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.556 1.16 . . . . 64.0 109.32 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -62.4 156.51 22.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 72.42 111.027 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 12.2 m80 -125.94 36.53 4.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 74.52 109.568 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . 0.6 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 4.5 m-85 -128.05 -169.16 2.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 72.41 110.996 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 14.5 pt-20 -134.62 171.74 13.91 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.128 . . . . 73.24 110.291 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . 0.461 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 1.5 ptmt -72.0 127.76 33.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.127 . . . . 73.02 109.305 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.479 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 9.5 mt -133.52 142.15 42.93 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 75.14 109.27 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.479 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.0 119.47 5.67 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.502 1.79 . . . . 75.02 110.977 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.624 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 3.8 t80 -52.71 94.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.108 . . . . 74.1 110.973 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -66.92 128.19 93.78 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 73.31 109.297 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . 0.518 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -74.95 -11.46 21.57 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.502 1.791 . . . . 73.33 111.028 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -72.35 -28.06 62.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 74.41 109.265 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -81.96 -50.36 9.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 64.34 110.29 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 923' ' ' MET . . . . . 0.44 ' SD ' ' CD1' ' A' ' 882' ' ' PHE . 36.8 ttm -39.51 -47.64 1.9 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 75.34 111.006 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 58.9 m -169.06 164.96 11.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 74.1 110.026 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 11.5 ttmm . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 75.11 109.294 -179.997 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.339 -0.615 . . . . 75.4 109.339 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 70.9 m -98.3 176.76 5.59 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 74.11 109.954 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 17.0 mp0 -129.54 24.0 5.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 75.3 110.316 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 -95.33 157.27 15.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.115 . . . . 74.23 110.299 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -132.61 157.81 77.33 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 75.52 109.331 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 179.76 5.77 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.444 1.76 . . . . 75.41 111.032 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -119.71 157.2 52.78 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 74.25 109.278 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -177.9 3.79 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.518 1.799 . . . . 71.14 111.0 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . 0.407 ' HA ' ' HD3' ' A' ' 801' ' ' PRO . 0.2 OUTLIER -116.07 136.98 23.07 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 75.5 109.262 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . 0.407 ' HD3' ' HA ' ' A' ' 800' ' ' VAL . 18.5 Cg_endo -74.97 -78.74 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.477 1.777 . . . . 74.43 110.998 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -113.09 -177.69 3.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 65.12 109.287 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.91 155.73 16.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 72.32 109.295 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 13.3 pt-20 -177.36 -173.67 0.45 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 72.42 110.342 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . 0.602 ' ND2' ' H ' ' A' ' 806' ' ' LYS . 2.1 t-20 -62.32 159.49 15.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 64.44 109.317 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.602 ' H ' ' ND2' ' A' ' 805' ' ' ASN . 1.3 ttpm? -136.22 147.1 47.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 75.13 109.326 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.415 ' N ' ' HG3' ' A' ' 806' ' ' LYS . 22.0 ttmt -96.72 148.47 22.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 74.32 109.314 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . . . . . . . . . 4.8 mp -120.76 147.04 45.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 72.51 109.286 -179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 4.8 mp -127.79 164.48 22.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 74.31 109.318 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.547 ' SG ' ' CD1' ' A' ' 873' ' ' TRP . 4.8 t -102.28 105.59 16.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 1.169 . . . . 71.22 108.298 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . 0.431 ' O ' ' CD ' ' A' ' 814' ' ' LYS . 47.3 ttt180 -40.1 -28.54 0.06 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 74.31 110.279 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.429 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.0 OUTLIER -42.82 -77.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 75.31 109.33 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 13.8 t -116.72 21.12 13.62 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.494 1.121 . . . . 74.55 108.318 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.7 mmmm 47.05 68.54 0.62 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 73.43 109.321 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -134.77 152.55 51.84 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 75.12 109.287 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . . . . . . . . . 1.4 tm? -40.14 134.83 1.5 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 75.5 109.289 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . 0.53 ' HA ' ' CH2' ' A' ' 873' ' ' TRP . . . -121.54 -49.54 2.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.481 1.113 . . . . 72.35 109.298 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . 0.405 ' SG ' ' CG ' ' A' ' 838' ' ' PHE . 1.0 OUTLIER -175.32 -169.76 0.39 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 72.3 108.29 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 59.9 m-85 -126.36 152.77 45.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 72.44 111.04 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 820' ' ' THR . . . . . 0.422 HG21 ' CE1' ' A' ' 913' ' ' PHE . 0.6 OUTLIER -77.11 -17.72 58.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.135 . . . . 72.44 110.411 179.958 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . 0.424 ' HB3' ' ND2' ' A' ' 805' ' ' ASN . . . -76.85 -3.23 37.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.14 . . . . 74.12 109.301 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -128.63 8.72 5.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 64.12 109.293 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . . . . . . . . . 3.4 p -91.9 130.15 41.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 74.34 109.28 -179.957 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . 0.451 ' O ' ' CG2' ' A' ' 832' ' ' THR . 0.4 OUTLIER -146.67 120.29 9.16 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 1.105 . . . . 72.42 110.313 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . 0.47 ' CG1' ' HA ' ' A' ' 915' ' ' LYS . 9.8 p -82.98 156.24 3.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 72.4 109.302 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . . . . . . . . . 6.2 mt -103.24 80.33 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 74.14 109.287 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 17.4 mt-10 60.87 47.83 7.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 75.33 110.287 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 50.53 34.36 9.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 75.23 110.26 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . 0.527 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 65.9 m -101.81 -43.56 5.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.123 . . . . 73.14 108.268 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.527 ' CG ' ' O ' ' A' ' 829' ' ' CYS . 19.7 m80 -165.23 137.55 4.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 72.54 109.581 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . . . . . . . . . 12.9 m-85 -86.84 131.13 34.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 74.53 110.978 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 832' ' ' THR . . . . . 0.455 ' OG1' ' N ' ' A' ' 833' ' ' VAL . 0.0 OUTLIER -131.55 171.36 13.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 75.34 110.37 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . 0.455 ' N ' ' OG1' ' A' ' 832' ' ' THR . 44.7 t -123.47 154.25 29.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 73.52 109.313 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.636 ' CD2' ' CE1' ' A' ' 918' ' ' PHE . 9.5 mt -118.92 166.11 13.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 71.24 109.308 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 103.73 129.38 6.58 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.51 1.131 . . . . 72.55 111.014 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . 0.409 ' HA ' ' CG ' ' A' ' 839' ' ' LYS . 19.8 p-10 -74.67 -13.93 60.69 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.509 0.77 . . . . 73.52 109.268 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -59.57 -45.04 92.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 64.12 109.289 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . 0.405 ' CG ' ' SG ' ' A' ' 818' ' ' CYS . 11.5 m-85 -80.78 -18.18 48.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 73.35 111.028 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . 0.409 ' CG ' ' HA ' ' A' ' 836' ' ' ASP . 55.9 mttm -60.75 -30.55 70.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 74.55 109.339 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.8 pt-20 -95.02 -10.25 31.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 74.34 110.275 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 7.6 t -75.5 -22.64 57.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 75.44 108.306 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.563 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.8 p90 -117.95 -169.89 1.77 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 75.14 111.021 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.563 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 9.8 m -152.17 157.33 5.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.132 . . . . 72.45 109.294 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -135.28 129.87 34.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 71.31 110.026 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 12.1 mmm180 -112.64 148.59 39.6 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 74.01 110.294 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -166.86 0.37 Allowed 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.539 1.81 . . . . 60.1 111.023 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . . . . . . . . . 3.4 t-160 40.03 89.84 0.08 OUTLIER Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.155 . . . . 71.31 109.586 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 138.87 23.54 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.494 1.786 . . . . 74.24 110.983 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . 0.409 ' N ' ' HE2' ' A' ' 849' ' ' LYS . 0.1 OUTLIER -66.07 155.44 87.25 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 75.45 109.285 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 121.76 6.78 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.488 1.783 . . . . 75.31 110.954 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 18.9 mmmt -133.81 172.71 12.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.439 1.087 . . . . 74.0 109.281 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 62.3 tt0 -76.62 151.56 36.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 71.13 110.278 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 48.6 t80 -59.38 155.54 14.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.442 1.089 . . . . 74.34 110.969 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 13.9 t -160.48 176.37 11.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 74.14 110.022 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 1.1 m -45.81 -53.65 9.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 73.34 110.016 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 3.8 m-30 -106.09 173.8 6.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 70.2 110.987 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 -125.74 140.52 52.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 75.45 110.322 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 24.1 mttp -96.24 142.14 28.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 75.54 109.32 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 4.0 tpt180 -119.34 -6.19 10.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 71.42 110.337 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -171.1 136.47 1.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 72.15 109.314 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -86.77 144.08 27.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 72.22 109.336 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.41 HG21 ' N ' ' A' ' 876' ' ' HIS . 1.0 OUTLIER -113.67 150.99 15.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 73.25 109.25 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 35.0 m-85 -145.11 177.1 9.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 62.03 111.045 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . 0.422 ' SG ' ' CG ' ' A' ' 866' ' ' ARG . 10.5 t -75.4 136.07 40.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 73.52 108.27 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -79.4 -14.9 58.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 74.4 109.289 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . 0.422 ' CG ' ' SG ' ' A' ' 864' ' ' CYS . 39.7 mmm-85 -51.34 -176.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 73.23 110.279 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 8.8 mm-40 -58.89 -21.13 56.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 74.22 110.283 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 10.7 m120 -97.21 134.78 40.07 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.543 1.152 . . . . 73.32 109.298 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 17.3 m -107.22 -25.7 11.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.541 1.151 . . . . 65.23 108.261 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 21.0 p -66.15 -14.83 62.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 73.1 110.011 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 1.7 m-70 -71.25 112.32 7.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 74.43 109.606 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 16.8 p-10 -103.93 130.37 51.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.491 1.119 . . . . 73.31 109.307 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.547 ' CD1' ' SG ' ' A' ' 810' ' ' CYS . 40.0 m0 -101.48 -63.4 1.15 Allowed 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.005 -1.109 . . . . 71.35 108.005 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -144.9 -130.28 2.25 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.503 1.127 . . . . 72.02 111.026 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . . . . . . . . . 0.9 OUTLIER -164.07 143.52 2.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.547 0.792 . . . . 74.3 109.313 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.41 ' N ' HG21 ' A' ' 862' ' ' ILE . 2.0 t60 -80.77 110.97 16.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 74.04 109.602 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . 0.454 ' CG2' HG22 ' A' ' 886' ' ' VAL . 16.9 m -108.65 -174.95 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 73.35 109.269 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . 0.429 ' NZ ' ' O ' ' A' ' 879' ' ' TYR . 10.7 tptp -139.14 139.74 37.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 73.51 109.271 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.437 ' O ' ' C ' ' A' ' 880' ' ' LYS . 5.0 t80 -149.33 164.86 33.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 74.44 110.982 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . 0.437 ' C ' ' O ' ' A' ' 879' ' ' TYR . 15.4 mmtm -37.08 -65.63 0.29 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 72.13 109.312 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 881' ' ' THR . . . . . 0.444 ' OG1' ' N ' ' A' ' 882' ' ' PHE . 0.1 OUTLIER -41.61 -84.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 65.32 110.37 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . 0.46 ' CG ' ' SD ' ' A' ' 923' ' ' MET . 20.2 m-85 -151.37 174.16 13.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 74.51 110.99 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -92.89 99.33 12.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 72.44 110.27 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -133.38 162.57 56.85 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 72.43 109.339 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 127.29 10.59 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.553 1.817 . . . . 72.12 110.994 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . 0.511 HG12 ' CG ' ' A' ' 830' ' ' HIS . 3.6 t -94.88 124.34 47.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 74.03 109.26 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 2.7 mm -116.16 162.38 14.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 73.54 109.262 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . 0.413 ' CG ' ' HB2' ' A' ' 891' ' ' SER . 41.1 pttt -112.76 179.09 4.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.14 . . . . 73.41 109.291 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . 0.515 HG22 ' CD1' ' A' ' 908' ' ' TRP . 1.7 tp -78.12 -33.6 18.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 72.13 109.301 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -94.36 30.32 1.99 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 75.31 110.293 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 891' ' ' SER . . . . . 0.413 ' HB2' ' CG ' ' A' ' 888' ' ' LYS . 2.9 t -103.33 -34.78 8.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 75.22 110.037 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -136.79 -177.18 4.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 74.24 110.968 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . . . . . . . . . 1.3 m -118.11 164.32 14.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 74.14 109.319 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -123.23 109.77 24.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 74.24 109.272 -179.972 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -113.56 97.24 6.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 74.41 110.286 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.446 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -46.6 142.65 3.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 61.12 109.263 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -88.14 -11.55 10.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 74.43 109.311 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -96.63 -15.94 21.26 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.42 1.075 . . . . 73.5 109.275 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 6.8 p -123.55 -47.7 1.96 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 73.32 110.411 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.97 14.04 59.83 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.522 1.139 . . . . 75.3 110.989 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 14.7 t -88.09 111.24 21.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.514 0.773 . . . . 75.44 109.27 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 9.1 pt20 -91.0 136.64 32.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.52 1.137 . . . . 74.44 110.267 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.8 m -149.99 144.65 25.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 74.34 110.428 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -123.17 114.71 20.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 73.53 109.241 -179.939 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . 0.403 ' HB2' ' CG1' ' A' ' 889' ' ' ILE . 17.3 m-85 -70.59 -178.86 1.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 74.45 111.002 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 95.2 p -111.41 -54.84 2.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 72.21 109.977 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . 0.425 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -112.84 154.38 26.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 65.22 109.291 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.515 ' CD1' HG22 ' A' ' 889' ' ' ILE . 2.0 m-90 -66.18 -23.39 66.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 74.43 108.031 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.19 -26.01 0.7 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 63.31 109.324 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . 0.419 ' N ' ' C ' ' A' ' 908' ' ' TRP . 3.6 m-20 -91.94 37.68 0.98 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 75.4 109.282 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . 0.436 ' N ' ' O ' ' A' ' 908' ' ' TRP . 37.8 p90 -62.48 153.73 30.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 74.31 110.98 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . 0.481 ' ND1' ' N ' ' A' ' 912' ' ' HIS . 0.5 OUTLIER -123.11 7.29 9.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 75.34 109.579 -179.965 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . 0.422 ' CE1' HG21 ' A' ' 820' ' ' THR . 2.6 m-85 -135.3 -167.63 2.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 74.33 111.038 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -128.09 173.24 10.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 43.31 110.317 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . 0.502 ' CD ' ' O ' ' A' ' 915' ' ' LYS . 0.0 OUTLIER -74.49 120.35 19.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.147 . . . . 73.22 109.308 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.472 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 6.6 mt -126.12 141.21 39.0 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 75.03 109.24 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.472 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.0 123.83 8.18 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.476 1.777 . . . . 75.42 111.012 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.636 ' CE1' ' CD2' ' A' ' 834' ' ' LEU . 2.4 t80 -52.71 110.13 0.48 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 75.12 111.055 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -74.01 121.15 84.51 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 71.14 109.33 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -14.89 21.03 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.513 1.796 . . . . 73.52 110.958 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -66.5 -24.9 66.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 63.21 109.323 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -83.76 -46.77 11.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 64.45 110.302 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 923' ' ' MET . . . . . 0.46 ' SD ' ' CG ' ' A' ' 882' ' ' PHE . 3.2 mtt -42.18 -53.52 4.01 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.5 1.125 . . . . 73.45 110.953 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 51.6 p -164.83 176.17 8.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 74.01 110.057 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 73.32 109.284 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.282 -0.636 . . . . 72.25 109.282 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 13.1 p -126.95 118.42 24.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 64.23 110.024 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 26.5 tt0 -101.25 -11.82 19.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.564 1.165 . . . . 73.1 110.356 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 22.6 tt0 -152.22 150.47 29.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 70.52 110.317 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . 0.467 ' HG3' ' N ' ' A' ' 797' ' ' PRO . 0.5 OUTLIER -77.84 144.38 68.42 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.11 . . . . 74.0 109.304 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . 0.467 ' N ' ' HG3' ' A' ' 796' ' ' LYS . 18.3 Cg_endo -74.98 163.17 35.91 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.508 1.794 . . . . 64.11 110.996 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 5.1 ptpt -115.56 162.64 23.97 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.557 1.161 . . . . 72.1 109.297 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 153.02 41.37 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.549 1.815 . . . . 72.43 110.979 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . 0.47 ' CG2' ' HD2' ' A' ' 801' ' ' PRO . 0.3 OUTLIER -129.17 149.0 71.44 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 74.01 109.269 179.983 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . 0.47 ' HD2' ' CG2' ' A' ' 800' ' ' VAL . 18.2 Cg_endo -75.08 -81.63 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.457 1.767 . . . . 74.45 110.977 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -134.39 -173.78 3.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 73.52 109.276 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . 0.495 ' O ' ' CG ' ' A' ' 804' ' ' GLU . 5.0 tttm -53.98 131.59 40.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 73.22 109.301 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . 0.495 ' CG ' ' O ' ' A' ' 803' ' ' LYS . 86.8 mt-10 -159.05 109.57 2.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 63.1 110.287 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . . . . . . . . . 2.0 p-10 -60.07 164.34 4.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 73.54 109.265 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.469 ' HD2' ' CG2' ' A' ' 894' ' ' VAL . 12.2 ttpt -120.67 153.97 36.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 73.14 109.283 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.536 ' HE2' ' CE2' ' A' ' 819' ' ' TYR . 30.7 ttmt -97.08 160.34 14.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.441 1.088 . . . . 73.45 109.35 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . 0.407 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 5.4 mp -130.51 147.63 52.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.112 . . . . 70.04 109.313 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . 0.451 ' HB2' ' CG2' ' A' ' 893' ' ' VAL . 6.4 mp -124.5 169.32 11.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 74.43 109.3 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.535 ' SG ' ' CE2' ' A' ' 873' ' ' TRP . 0.0 OUTLIER -104.47 110.16 22.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 72.24 108.28 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.07 -28.4 0.09 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 75.44 110.338 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.417 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.2 OUTLIER -42.65 -77.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 71.25 109.3 179.956 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 8.5 t -119.55 23.06 11.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 75.43 108.303 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.462 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.2 mmmm 48.56 61.26 3.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 74.42 109.316 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -125.77 145.31 50.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 63.13 109.283 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . 0.435 ' C ' ' CD1' ' A' ' 816' ' ' LEU . 0.7 OUTLIER -40.24 134.21 1.65 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 74.0 109.345 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -122.26 -43.17 2.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 73.13 109.265 -179.937 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 3.4 p -174.52 -173.2 0.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 74.12 108.263 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . 0.536 ' CE2' ' HE2' ' A' ' 807' ' ' LYS . 71.2 m-85 -127.47 157.45 40.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 74.33 111.005 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 820' ' ' THR . . . . . 0.575 ' OG1' ' CE1' ' A' ' 913' ' ' PHE . 0.6 OUTLIER -78.52 -8.69 58.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 73.5 110.428 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -83.04 -11.26 58.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 63.13 109.297 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 20.2 m-20 -113.35 -12.47 13.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 73.23 109.317 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . 0.46 ' CG2' HG11 ' A' ' 833' ' ' VAL . 59.2 t -73.03 132.57 33.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 75.2 109.281 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 47.4 mtt180 -154.42 117.37 4.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 75.23 110.278 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . 0.407 ' CG1' ' HA ' ' A' ' 915' ' ' LYS . 4.3 p -80.59 155.78 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 75.45 109.314 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . 0.488 ' O ' ' CB ' ' A' ' 829' ' ' CYS . 4.6 mt -97.34 80.62 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 73.2 109.288 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 58.0 mm-40 55.08 43.35 29.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.133 . . . . 73.53 110.315 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 19.6 mt-10 66.54 23.85 10.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 75.43 110.336 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . 0.529 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 44.1 t -87.55 -54.0 4.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 74.14 108.364 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.529 ' CG ' ' O ' ' A' ' 829' ' ' CYS . 33.5 m80 -165.1 145.62 7.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 72.2 109.634 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . 0.418 ' OH ' ' CB ' ' A' ' 911' ' ' PHE . 24.1 m-85 -78.57 105.86 10.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 75.14 111.043 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 832' ' ' THR . . . . . 0.412 HG23 ' CD1' ' A' ' 884' ' ' ILE . 38.3 p -125.3 117.89 24.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.161 . . . . 71.22 110.411 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . 0.46 HG11 ' CG2' ' A' ' 823' ' ' VAL . 1.0 OUTLIER -90.17 169.57 1.35 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 72.31 109.28 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.569 ' HG ' ' CZ ' ' A' ' 918' ' ' PHE . 0.0 OUTLIER -133.11 -177.97 4.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 74.31 109.29 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 107.01 138.81 9.05 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.498 1.124 . . . . 75.14 111.048 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -77.28 -16.78 58.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 0.788 . . . . 71.11 109.32 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -65.56 -34.41 78.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 63.21 109.286 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 51.9 t80 -83.4 -21.13 33.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 75.22 110.963 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . 0.423 ' NZ ' ' O ' ' A' ' 923' ' ' MET . 53.3 mttt -60.83 -34.23 74.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 75.32 109.345 179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 3.4 pt-20 -87.14 -7.75 57.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 73.11 110.336 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 67.4 m -79.71 -29.27 40.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.58 1.175 . . . . 73.25 108.306 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.467 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.5 p90 -129.84 -170.19 2.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 74.23 110.957 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.467 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 2.0 m -151.61 172.97 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 72.14 109.297 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.0 t -146.18 131.02 18.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 75.43 109.954 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 15.3 mmm-85 -119.84 148.4 46.33 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 71.5 110.281 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 108.11 2.64 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.49 1.784 . . . . 72.12 111.008 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . 0.413 ' N ' ' HD3' ' A' ' 848' ' ' PRO . 2.0 t60 -154.37 64.32 4.5 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 72.41 109.571 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . 0.413 ' HD3' ' N ' ' A' ' 847' ' ' HIS . 18.1 Cg_endo -75.1 140.08 24.78 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.525 1.803 . . . . 74.41 110.989 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 4.8 ptmt -133.4 154.85 81.11 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 75.03 109.296 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . 0.433 ' O ' ' CG ' ' A' ' 851' ' ' LYS . 18.2 Cg_endo -75.03 155.31 42.75 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.478 1.778 . . . . 74.41 110.953 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . 0.433 ' CG ' ' O ' ' A' ' 850' ' ' PRO . 19.9 mttm -157.03 161.1 39.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 75.23 109.303 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 10.6 mp0 -94.34 -66.15 0.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 74.0 110.339 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 11.7 p90 -137.45 141.71 41.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 72.41 111.037 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 3.6 t -174.43 147.63 1.15 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.127 . . . . 75.21 109.992 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 75.6 m -40.63 -58.0 1.73 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 63.23 109.971 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -123.98 170.3 10.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 74.33 111.016 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -113.59 97.5 6.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 64.1 110.334 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 12.9 pttt -82.08 131.52 35.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 74.33 109.275 -179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 57.1 mtp85 -128.44 18.05 6.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 74.25 110.316 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -164.84 122.28 1.61 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 72.14 109.288 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 1.1 mptm? -77.39 165.56 24.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 74.22 109.273 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.468 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.1 pp -136.09 135.95 49.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 75.11 109.297 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 53.4 m-85 -133.6 175.01 9.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 74.51 110.984 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . 0.502 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 8.8 t -74.86 139.6 43.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 75.04 108.281 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . 0.437 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -77.03 -17.19 58.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 75.55 109.315 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 6.2 mmp_? -55.38 173.99 0.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 75.21 110.319 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 26.8 tt0 -47.28 -34.63 6.87 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.559 1.162 . . . . 72.52 110.288 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . 0.646 ' CB ' ' CD2' ' A' ' 871' ' ' HIS . 35.4 m120 -70.0 130.26 41.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 74.2 109.273 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 9.6 m -107.63 -22.33 12.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 65.34 108.269 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 7.2 t -92.11 32.94 1.1 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 63.52 109.998 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . 0.646 ' CD2' ' CB ' ' A' ' 868' ' ' ASN . 2.0 m-70 -112.14 108.69 18.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 73.3 109.57 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 4.9 p-10 -103.86 121.09 42.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 64.23 109.299 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.535 ' CE2' ' SG ' ' A' ' 810' ' ' CYS . 31.5 m0 -94.95 -31.82 13.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 73.23 107.998 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -172.93 -135.28 1.95 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.499 1.124 . . . . 74.4 111.038 -179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . . . . . . . . . 1.2 pp -150.84 171.06 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.448 0.734 . . . . 70.42 109.341 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.468 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -109.28 125.75 52.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 71.22 109.569 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . . . . . . . . . 3.0 m -133.65 176.08 9.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 72.45 109.241 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 17.3 tttm -135.68 144.71 46.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 74.34 109.326 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.565 ' CE2' HG23 ' A' ' 881' ' ' THR . 5.7 t80 -136.71 152.29 50.2 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 73.11 110.97 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 5.5 mptp? -40.46 -32.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 72.4 109.27 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 881' ' ' THR . . . . . 0.565 HG23 ' CE2' ' A' ' 879' ' ' TYR . 60.3 p -71.49 -76.01 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 64.11 110.405 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . 0.54 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 63.9 m-85 -150.86 173.71 13.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 75.42 110.95 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -104.16 110.35 22.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 75.45 110.283 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . 0.488 HG12 ' CZ ' ' A' ' 918' ' ' PHE . 0.8 OUTLIER -150.18 163.68 23.5 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 72.11 109.291 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 145.85 32.2 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.49 1.784 . . . . 74.14 111.022 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . 0.467 HG13 ' CG ' ' A' ' 830' ' ' HIS . 78.3 t -112.99 116.09 51.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 65.4 109.285 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 2.2 mt -113.33 173.0 3.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 71.42 109.288 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -105.74 -175.23 2.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 73.13 109.295 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . . . . . . . . . 7.9 tt -95.47 -17.25 7.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 74.43 109.309 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 2.3 pp20? -105.81 11.51 31.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 74.12 110.299 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 4.2 t -83.34 -39.44 20.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 63.25 109.986 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -131.64 166.93 20.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 75.11 111.012 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . 0.451 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.2 m -97.16 162.67 2.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 74.23 109.34 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . 0.509 ' CG1' ' O ' ' A' ' 894' ' ' VAL . 1.7 p -123.39 110.46 26.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 75.04 109.281 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.6 tt0 -114.73 122.27 45.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 71.01 110.316 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.449 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -72.0 142.76 49.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 75.33 109.276 -179.936 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -87.75 -9.31 10.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 75.32 109.346 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.98 -15.57 19.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 72.0 109.296 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 8.7 p -124.98 -47.75 1.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 75.21 110.411 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 91.02 14.44 57.7 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.544 1.153 . . . . 53.21 110.962 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 5.6 t -89.37 112.24 24.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.509 0.77 . . . . 62.24 109.304 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.3 pt20 -94.67 144.07 25.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 75.12 110.315 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.6 m -152.51 145.09 24.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 73.11 110.39 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -120.71 112.8 19.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 74.04 109.298 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 30.7 m-85 -77.22 172.55 13.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 74.03 111.005 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 77.2 p -115.64 -36.52 4.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 74.43 109.985 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . 0.5 ' HD3' ' CZ3' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -116.79 160.7 20.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 73.41 109.264 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.5 ' CZ3' ' HD3' ' A' ' 907' ' ' LYS . 3.9 m-90 -83.23 -32.8 26.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.137 . . . . 74.43 108.003 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 21.7 pttt -45.31 -27.67 0.7 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 74.23 109.282 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . 0.401 ' N ' ' C ' ' A' ' 908' ' ' TRP . 7.5 t70 -92.55 40.05 1.04 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.463 1.102 . . . . 74.25 109.317 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 908' ' ' TRP . 6.5 p90 -78.76 156.68 28.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 73.35 111.03 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 13.0 t-160 -121.07 12.7 11.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 75.4 109.616 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . 0.575 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 2.5 m-85 -117.02 -174.44 2.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.522 1.139 . . . . 75.33 111.015 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -135.43 166.61 22.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 75.1 110.255 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . 0.407 ' HA ' ' CG1' ' A' ' 825' ' ' VAL . 4.8 ptpp? -66.64 120.9 14.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 74.14 109.256 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.469 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 47.0 mt -131.64 142.33 44.9 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 75.12 109.339 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.469 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.04 125.4 9.27 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.479 1.778 . . . . 73.53 111.01 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.569 ' CZ ' ' HG ' ' A' ' 834' ' ' LEU . 7.5 t80 -64.93 108.83 1.9 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 74.13 111.022 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 21.5 m-20 -80.08 129.99 68.02 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 72.31 109.308 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . 0.54 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -74.99 -17.72 19.33 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.497 1.788 . . . . 75.02 111.009 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.58 -22.03 66.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 74.24 109.325 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . 0.401 ' HB2' ' CB ' ' A' ' 834' ' ' LEU . 1.7 mt-10 -88.31 -37.58 15.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.152 . . . . 73.12 110.273 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 923' ' ' MET . . . . . 0.46 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 34.7 ttm -51.11 -52.0 48.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 74.23 110.987 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 5.1 m -158.43 177.91 10.73 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 74.3 109.982 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.484 1.115 . . . . 74.14 109.287 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 9.7 p30 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.289 -0.634 . . . . 75.22 109.289 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 4.9 t -108.25 -19.45 13.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.084 . . . . 73.01 109.997 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 20.6 tt0 74.05 35.62 0.76 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 75.32 110.3 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 21.0 pt-20 -96.08 148.31 22.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 75.23 110.301 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 10.9 mmtp -136.5 154.78 77.06 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 73.43 109.313 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 173.4 14.59 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.459 1.768 . . . . 71.42 110.987 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 5.0 pttm -109.08 154.58 41.92 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 75.53 109.31 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 138.57 23.17 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.467 1.772 . . . . 72.13 110.971 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -122.68 136.94 27.19 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 74.45 109.321 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -73.66 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.487 1.783 . . . . 74.22 111.029 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -126.7 -176.63 3.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 71.22 109.331 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 1.7 mptt -49.6 177.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 72.24 109.271 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 8.4 pt-20 -168.33 117.12 0.73 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 74.33 110.321 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . 0.458 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 1.7 t-20 -72.95 145.77 46.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.12 . . . . 71.21 109.355 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.458 ' N ' ' ND2' ' A' ' 805' ' ' ASN . 15.6 ttpt -124.86 147.36 48.82 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 75.14 109.337 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 895' ' ' GLU . 25.6 ttmt -96.52 153.9 17.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 74.42 109.321 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . 0.406 ' HG ' ' CG1' ' A' ' 894' ' ' VAL . 5.4 mp -122.73 156.4 34.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.1 . . . . 75.33 109.264 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 4.2 mp -134.1 167.99 19.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 74.33 109.287 -179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.526 ' SG ' ' CG ' ' A' ' 873' ' ' TRP . 0.5 OUTLIER -104.57 107.55 18.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.098 . . . . 71.3 108.32 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . 0.432 ' HA ' ' NZ ' ' A' ' 814' ' ' LYS . 31.3 ttt85 -42.58 -26.44 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 72.43 110.327 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.453 ' CE ' ' HB3' ' A' ' 873' ' ' TRP . 0.0 OUTLIER -44.16 -79.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 73.14 109.315 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 6.4 t -115.14 19.72 15.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 75.15 108.292 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.451 ' N ' ' O ' ' A' ' 810' ' ' CYS . 0.0 OUTLIER 50.35 68.47 0.76 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.145 . . . . 75.51 109.334 -179.966 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . 0.408 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -133.43 150.1 51.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 72.25 109.329 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 815' ' ' ALA . 1.6 tm? -39.91 134.44 1.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 73.51 109.266 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -118.2 -48.98 2.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 74.12 109.296 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.8 p -177.34 -173.35 0.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 75.42 108.258 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 58.0 m-85 -121.92 145.4 48.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 74.24 110.97 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 820' ' ' THR . . . . . 0.407 ' HA ' ' CG1' ' A' ' 823' ' ' VAL . 1.1 t -63.03 -24.37 67.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 72.22 110.41 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . 0.408 ' HB3' ' ND2' ' A' ' 805' ' ' ASN . . . -74.99 -3.39 32.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 74.44 109.297 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 72.5 m-20 -127.38 4.57 6.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.447 1.092 . . . . 53.11 109.307 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . 0.455 ' O ' ' CD ' ' A' ' 824' ' ' ARG . 0.9 OUTLIER -100.49 124.16 53.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 74.41 109.29 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . 0.455 ' CD ' ' O ' ' A' ' 823' ' ' VAL . 2.4 mmm-85 -144.6 126.42 15.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 65.53 110.309 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . 0.406 HG13 ' CD1' ' A' ' 831' ' ' TYR . 4.5 m -79.52 146.12 8.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 72.43 109.308 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . 0.508 ' HB ' ' CD2' ' A' ' 830' ' ' HIS . 3.3 mt -91.1 82.89 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 74.23 109.283 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 45.4 mt-10 66.14 35.45 6.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 73.52 110.288 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 53.84 40.81 31.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 74.53 110.311 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 19.5 m -112.06 -36.75 5.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 53.13 108.304 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.508 ' CD2' ' HB ' ' A' ' 826' ' ' ILE . 0.3 OUTLIER -162.72 155.28 19.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 74.12 109.62 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . 0.514 ' CD2' ' CZ2' ' A' ' 908' ' ' TRP . 10.7 m-85 -88.6 130.37 35.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 72.52 110.998 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 832' ' ' THR . . . . . 0.546 ' HB ' ' CE1' ' A' ' 918' ' ' PHE . 3.3 p -138.83 118.77 13.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.45 1.094 . . . . 75.44 110.378 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . . . . . . . . . 21.9 t -99.41 145.55 10.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.105 . . . . 63.34 109.282 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.571 HD23 ' CZ ' ' A' ' 918' ' ' PHE . 0.5 OUTLIER -117.59 165.23 13.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 64.04 109.296 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . 0.59 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 110.86 122.26 4.3 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.522 1.139 . . . . 63.55 111.001 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . 0.463 ' HA ' ' CG ' ' A' ' 839' ' ' LYS . 7.4 p-10 -65.86 -11.8 49.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 0.772 . . . . 73.21 109.346 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -57.12 -47.64 80.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 60.42 109.318 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . 0.59 ' CD2' ' O ' ' A' ' 835' ' ' GLY . 1.4 p90 -82.55 -19.05 39.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 74.24 111.013 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . 0.477 ' HA ' ' CD1' ' A' ' 842' ' ' PHE . 57.3 mttt -60.26 -34.69 74.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 75.43 109.265 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -85.05 -9.34 58.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.436 1.085 . . . . 72.4 110.295 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 72.9 m -86.48 -33.86 20.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.424 1.078 . . . . 72.52 108.275 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.5 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.2 OUTLIER -110.9 -170.4 1.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 74.41 111.006 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.5 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 4.2 m -151.89 160.92 3.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.532 1.145 . . . . 64.31 109.31 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 6.8 p -133.0 123.99 26.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 71.52 110.03 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 2.5 mmt180 -102.69 133.99 20.14 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 75.12 110.286 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 -162.49 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.448 1.762 . . . . 74.15 110.985 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . . . . . . . . . 23.4 m80 51.41 91.13 0.07 OUTLIER Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 74.42 109.613 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 166.99 28.04 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.502 1.791 . . . . 72.41 111.018 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 41.4 mmtt -113.63 154.3 45.68 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 74.42 109.297 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -162.63 0.16 Allowed 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.527 1.804 . . . . 74.12 111.01 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 21.6 mttt 54.01 40.03 31.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.444 1.09 . . . . 73.54 109.269 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 46.1 mt-30 -83.08 124.84 30.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 64.21 110.289 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 9.0 p90 -56.87 154.15 9.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 74.21 111.035 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 9.0 m -81.87 65.24 6.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 71.04 110.018 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 1.4 m -129.49 -53.4 1.17 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 74.43 109.97 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 23.9 m-85 -143.24 -179.26 6.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 72.12 110.973 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -111.64 94.64 5.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 75.12 110.3 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . 0.454 ' CE ' ' HG3' ' A' ' 861' ' ' LYS . 9.3 tttm -88.13 125.64 34.7 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 73.43 109.26 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 15.9 mmm180 -117.36 7.4 12.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 75.53 110.315 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . 0.406 ' CB ' ' HB3' ' A' ' 876' ' ' HIS . . . -173.58 163.08 4.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 73.41 109.268 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . 0.454 ' HG3' ' CE ' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -110.85 167.1 10.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 73.41 109.332 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.422 ' C ' ' CG ' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -129.68 147.93 33.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 71.34 109.298 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . 0.538 ' CE1' ' HB3' ' A' ' 872' ' ' ASP . 27.8 m-85 -156.1 154.95 31.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 55.44 110.991 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . 0.637 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 30.6 p -57.08 132.49 53.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 74.21 108.345 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . 0.45 ' CA ' HG12 ' A' ' 843' ' ' VAL . . . -71.02 -15.29 62.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 63.24 109.351 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 15.7 mmm180 -58.47 -175.77 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 74.34 110.294 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 56.1 tt0 -45.23 -63.22 0.98 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.434 1.084 . . . . 71.42 110.284 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 62.9 m-80 -49.06 125.96 11.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 61.01 109.322 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 5.8 m -108.6 -19.91 13.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 74.0 108.299 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 4.3 t -97.01 34.57 1.71 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.124 . . . . 74.33 110.023 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 5.1 m170 -119.62 97.59 5.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 70.11 109.585 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . 0.538 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 0.8 OUTLIER -104.1 133.73 48.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 75.33 109.313 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.637 ' HE1' ' N ' ' A' ' 864' ' ' CYS . 0.0 OUTLIER -124.71 9.51 8.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 75.35 108.044 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -173.58 -163.75 27.67 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.476 1.11 . . . . 71.42 111.039 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . 0.46 ' CD1' ' HB ' ' A' ' 886' ' ' VAL . 1.0 OUTLIER -152.29 155.68 6.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.48 0.753 . . . . 72.43 109.273 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.406 ' HB3' ' CB ' ' A' ' 860' ' ' ALA . 1.7 t60 -99.13 110.87 23.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 72.41 109.563 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . 0.407 ' CG1' ' HB2' ' A' ' 858' ' ' LYS . 6.3 m -125.51 -173.21 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 72.52 109.271 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 63.8 tttt -133.84 144.5 48.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 75.21 109.299 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.447 ' C ' ' N ' ' A' ' 881' ' ' THR . 6.9 t80 -127.71 146.47 50.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 74.54 111.008 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 34.7 mmtt -40.51 -29.69 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 71.2 109.283 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 881' ' ' THR . . . . . 0.447 ' N ' ' C ' ' A' ' 879' ' ' TYR . 2.7 m -80.95 -70.35 0.54 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.135 . . . . 72.51 110.394 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . 0.567 ' CE2' ' HB3' ' A' ' 920' ' ' PRO . 56.9 m-85 -150.86 173.91 13.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.116 . . . . 74.44 110.981 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -104.35 120.6 41.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 73.34 110.317 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . 0.573 HG12 ' CE2' ' A' ' 918' ' ' PHE . 0.9 OUTLIER -154.52 165.63 17.67 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 64.21 109.301 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 135.73 19.39 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.547 1.814 . . . . 70.0 110.998 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . 0.46 ' HB ' ' CD1' ' A' ' 875' ' ' ILE . 97.6 t -102.21 140.74 19.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 75.3 109.299 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . 0.557 HG22 ' CE2' ' A' ' 892' ' ' PHE . 2.0 mt -133.06 -177.94 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 73.24 109.329 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . 0.412 ' CG ' ' HB3' ' A' ' 891' ' ' SER . 1.3 ptpm? -135.24 -175.22 3.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 74.22 109.291 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . 0.437 ' CD1' ' HA ' ' A' ' 908' ' ' TRP . 7.3 tt -86.73 -38.21 12.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 74.22 109.261 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 -92.2 37.7 0.99 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 73.22 110.33 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 891' ' ' SER . . . . . 0.412 ' HB3' ' CG ' ' A' ' 888' ' ' LYS . 1.2 p -116.39 -51.47 2.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.586 1.179 . . . . 74.25 109.972 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . 0.557 ' CE2' HG22 ' A' ' 887' ' ' ILE . 1.0 OUTLIER -114.76 -177.9 3.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 75.32 111.032 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -121.17 169.72 12.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 71.24 109.277 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . 0.406 ' CG1' ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -123.92 109.45 23.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 72.44 109.33 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . 0.473 ' CG ' ' HG2' ' A' ' 902' ' ' GLN . 26.6 tt0 -106.47 96.96 6.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 54.1 110.291 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.442 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -50.34 138.61 16.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 75.33 109.266 -179.96 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.85 -13.96 9.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 74.15 109.268 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -92.79 -16.06 25.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 73.32 109.318 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 899' ' ' THR . . . . . 0.44 ' OG1' ' CB ' ' A' ' 896' ' ' ASP . 30.3 p -123.67 -47.64 1.95 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 54.14 110.365 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.442 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.74 23.02 34.47 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.509 1.13 . . . . 70.23 111.017 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 1.3 p -104.14 123.44 57.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.465 0.744 . . . . 75.52 109.304 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . 0.473 ' HG2' ' CG ' ' A' ' 895' ' ' GLU . 18.0 mt-30 -80.99 154.13 27.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 73.41 110.297 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 3.0 m -154.08 133.8 12.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 71.55 110.413 179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -130.55 116.98 18.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 74.04 109.319 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . 0.525 ' CD1' ' CG ' ' A' ' 910' ' ' ASP . 13.3 m-85 -85.62 -176.55 6.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 74.05 110.99 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 9.9 p -118.5 -53.85 2.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 74.13 109.997 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 7.9 tppt? -106.05 156.94 17.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 73.5 109.276 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.514 ' CZ2' ' CD2' ' A' ' 831' ' ' TYR . 5.3 m0 -61.33 -22.58 65.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 75.4 107.992 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 9.6 ptmm? -46.05 -26.22 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 75.13 109.287 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . 0.525 ' CG ' ' CD1' ' A' ' 905' ' ' TYR . 5.0 t0 -91.92 37.77 0.98 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 72.33 109.328 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 908' ' ' TRP . 15.9 p90 -66.59 156.92 33.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 64.41 111.07 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . 0.537 ' O ' ' CD1' ' A' ' 913' ' ' PHE . 3.3 m170 -129.33 12.18 5.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 73.52 109.619 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . 0.537 ' CD1' ' O ' ' A' ' 912' ' ' HIS . 9.1 m-85 -153.37 -178.75 7.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.09 . . . . 74.44 111.024 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -121.79 179.5 4.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 74.43 110.284 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 1.9 ptmt -66.39 123.98 21.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 74.32 109.288 -179.981 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.464 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 8.6 mt -134.25 142.39 42.89 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 70.52 109.29 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.464 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.1 Cg_endo -75.03 134.08 17.32 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.496 1.788 . . . . 75.41 110.995 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.573 ' CE2' HG12 ' A' ' 884' ' ' ILE . 2.7 t80 -73.79 128.91 36.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.548 1.155 . . . . 74.43 110.969 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -98.03 127.68 36.15 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 71.24 109.29 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . 0.567 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.04 -11.29 21.41 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.471 1.774 . . . . 73.21 110.995 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -76.15 -19.28 58.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 72.35 109.292 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . 0.462 ' HB2' ' CD2' ' A' ' 834' ' ' LEU . 2.6 mt-10 -83.14 -48.18 10.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 72.44 110.293 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 923' ' ' MET . . . . . 0.45 ' HG3' ' N ' ' A' ' 924' ' ' SER . 4.0 ptp -65.2 -37.9 88.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 74.14 111.006 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 924' ' ' SER . . . . . 0.45 ' N ' ' HG3' ' A' ' 923' ' ' MET . 9.6 m -94.53 167.15 11.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 75.14 110.031 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 12.6 ttmm . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 74.21 109.326 179.981 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.353 -0.61 . . . . 65.11 109.353 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 4.4 p -98.37 146.66 25.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 71.02 109.983 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 3.6 mp0 -114.66 11.39 16.91 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 70.45 110.28 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 9.6 tt0 -53.88 134.69 42.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 75.54 110.335 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . 0.413 ' HA ' ' CE ' ' A' ' 796' ' ' LYS . 0.0 OUTLIER -58.94 158.8 15.41 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 74.2 109.292 -179.982 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 178.19 7.6 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.479 1.778 . . . . 75.22 110.971 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 1.1 mptm? -76.34 161.5 74.6 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 73.35 109.263 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 134.35 17.65 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.472 1.775 . . . . 73.14 111.013 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . 0.401 ' HA ' ' HD3' ' A' ' 801' ' ' PRO . 0.2 OUTLIER -122.89 136.04 26.43 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 74.2 109.297 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . 0.401 ' HD3' ' HA ' ' A' ' 800' ' ' VAL . 18.5 Cg_endo -74.93 -88.12 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.521 1.801 . . . . 74.24 111.048 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -140.06 -170.11 2.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 73.44 109.31 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . 0.495 ' NZ ' ' NE2' ' A' ' 912' ' ' HIS . 10.8 pttm -150.93 -179.07 6.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 73.13 109.325 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 6.5 mt-10 -131.17 -53.95 1.04 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 71.32 110.3 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . 0.426 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 3.0 t-20 -120.34 150.55 40.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 74.25 109.239 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.476 ' HD2' ' CG2' ' A' ' 894' ' ' VAL . 17.6 ttpt -138.56 150.86 46.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 73.45 109.313 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.425 ' O ' ' N ' ' A' ' 895' ' ' GLU . 31.0 ttpt -97.96 156.56 16.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 71.41 109.259 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . 0.414 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 5.1 mp -125.95 154.39 42.9 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 75.12 109.298 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . 0.404 ' HB2' ' CG2' ' A' ' 893' ' ' VAL . 3.1 mp -134.08 166.87 21.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 74.41 109.288 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.5 OUTLIER -104.36 107.91 19.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 72.12 108.301 -179.989 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 1.2 tmt_? -44.6 -25.98 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 72.45 110.306 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.495 ' HD2' ' CE1' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -42.84 -76.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 75.4 109.35 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 5.9 t -118.65 19.78 13.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 74.24 108.295 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.429 ' N ' ' O ' ' A' ' 810' ' ' CYS . 5.5 mmmm 51.52 70.4 0.55 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 75.14 109.333 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . 0.401 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -136.9 144.64 43.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 72.4 109.291 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . 0.434 ' C ' ' CD1' ' A' ' 816' ' ' LEU . 0.8 OUTLIER -40.2 133.84 1.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 74.11 109.264 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -118.37 -48.24 2.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 35.22 109.299 -179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 3.4 p -170.89 -173.07 1.25 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.481 1.113 . . . . 73.34 108.307 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 94.4 m-85 -131.75 142.39 49.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 75.15 111.008 -179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 820' ' ' THR . . . . . 0.543 ' OG1' ' CE1' ' A' ' 913' ' ' PHE . 0.8 OUTLIER -58.78 -27.08 64.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.431 1.082 . . . . 70.51 110.403 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . 0.416 ' HB1' ' ND2' ' A' ' 805' ' ' ASN . . . -60.7 -18.89 56.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 65.42 109.274 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -125.29 35.15 4.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 62.45 109.309 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . 0.451 ' CG2' ' HA ' ' A' ' 820' ' ' THR . 4.9 t -110.14 129.62 64.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 74.34 109.298 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . 0.485 ' CZ ' ' OE1' ' A' ' 922' ' ' GLU . 9.8 mtt180 -145.23 133.59 21.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 73.44 110.305 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . 0.444 HG13 ' CE1' ' A' ' 831' ' ' TYR . 1.9 m -101.7 155.91 4.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 72.2 109.322 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . . . . . . . . . 9.1 mt -105.62 86.63 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 71.11 109.258 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 69.32 30.4 4.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.105 . . . . 75.34 110.252 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 27.0 mt-10 54.26 39.91 31.25 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 1.141 . . . . 72.14 110.306 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 33.2 m -114.25 -38.81 4.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 72.44 108.307 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.538 ' NE2' ' CZ ' ' A' ' 856' ' ' PHE . 2.6 m80 -134.28 163.33 29.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.158 . . . . 72.31 109.579 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . 0.444 ' CE1' HG13 ' A' ' 825' ' ' VAL . 10.4 m-85 -125.18 108.41 11.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 61.42 111.009 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 7.1 m -118.62 -174.81 2.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 74.13 110.397 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . 0.471 ' CG1' ' N ' ' A' ' 834' ' ' LEU . 2.7 t -144.32 162.45 14.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 73.53 109.3 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.563 HD23 ' CE1' ' A' ' 918' ' ' PHE . 3.1 mt -125.63 171.1 10.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 73.24 109.326 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 108.58 104.47 2.92 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.481 1.113 . . . . 72.12 111.02 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . 0.462 ' HA ' ' CG ' ' A' ' 839' ' ' LYS . 7.1 t70 -49.91 -25.56 3.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 0.784 . . . . 71.14 109.341 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -50.63 -41.98 55.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 74.14 109.327 179.944 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 13.3 m-85 -85.44 -21.62 28.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 71.32 110.999 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . 0.473 ' O ' ' CD1' ' A' ' 842' ' ' PHE . 61.9 mttt -57.64 -31.67 66.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 74.51 109.282 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 -94.01 -15.45 24.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 74.24 110.3 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 8.5 t -71.69 -21.84 61.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 71.13 108.274 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.473 ' CD1' ' O ' ' A' ' 839' ' ' LYS . 1.5 p90 -118.62 -169.9 1.8 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 71.02 111.002 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.458 ' O ' ' CD2' ' A' ' 842' ' ' PHE . 3.4 m -150.55 175.49 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 73.55 109.264 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.1 t -134.86 141.74 46.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.155 . . . . 72.03 110.011 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . 0.469 ' HG3' ' CE1' ' A' ' 863' ' ' PHE . 5.7 mmm-85 -133.23 156.26 80.07 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.135 . . . . 73.44 110.27 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -88.77 0.0 OUTLIER 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.468 1.773 . . . . 73.43 110.999 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . 0.558 ' CD2' ' HD2' ' A' ' 848' ' ' PRO . 1.8 t60 65.77 150.47 0.12 Allowed Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 73.51 109.587 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . 0.558 ' HD2' ' CD2' ' A' ' 847' ' ' HIS . 18.4 Cg_endo -74.94 -165.67 0.3 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.523 1.802 . . . . 72.42 110.996 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 31.0 mtmm -110.52 108.27 58.28 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 75.55 109.317 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -89.15 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.521 1.8 . . . . 74.33 111.011 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 4.1 tttm -67.15 158.98 29.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 73.45 109.334 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 35.6 tt0 -121.3 -48.18 2.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.454 1.096 . . . . 72.12 110.302 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 62.3 t80 -73.87 106.84 5.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 64.44 111.01 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 17.7 m -173.71 147.23 1.36 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.108 . . . . 74.41 110.04 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 6.2 t -40.1 -68.09 0.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.428 1.08 . . . . 75.34 109.974 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . 0.538 ' CZ ' ' NE2' ' A' ' 830' ' ' HIS . 3.8 m-30 -102.42 170.61 7.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 73.51 111.031 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -134.31 94.62 3.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 73.42 110.277 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . 0.413 ' HE3' ' N ' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -61.72 168.13 3.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 74.11 109.292 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 12.3 mmt85 -132.98 8.09 4.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.115 . . . . 73.55 110.3 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -167.02 137.59 3.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 61.4 109.319 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . 0.531 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 4.0 mptt -93.71 119.41 32.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.425 1.078 . . . . 71.4 109.324 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.463 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.4 pp -98.1 149.71 5.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 74.3 109.311 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . 0.531 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 47.9 m-85 -145.51 175.42 10.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 74.02 110.969 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . 0.434 ' HB3' ' CD2' ' A' ' 871' ' ' HIS . 14.1 p -74.02 139.46 44.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 71.15 108.358 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -74.3 -12.81 60.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 62.24 109.324 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 12.2 mmm180 -52.67 -173.6 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 75.5 110.298 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 70.6 mt-30 -66.34 -42.71 87.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.468 1.105 . . . . 75.41 110.27 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 34.1 m120 -44.23 141.59 1.76 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 73.14 109.294 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 61.6 m -111.19 -36.57 5.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 73.34 108.302 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 5.7 t -93.25 34.32 1.15 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 60.44 110.019 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . 0.495 ' CE1' ' HD2' ' A' ' 812' ' ' LYS . 2.3 t-160 -115.84 98.33 6.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 74.11 109.596 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . 0.441 ' HD2' ' N ' ' A' ' 874' ' ' GLY . 36.5 t0 -103.89 134.03 47.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 75.35 109.305 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.494 ' CD1' ' NE2' ' A' ' 871' ' ' HIS . 24.9 m0 -83.06 -49.07 9.91 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.133 . . . . 75.54 107.983 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . 0.441 ' N ' ' HD2' ' A' ' 872' ' ' ASP . . . -164.32 -121.03 0.54 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.501 1.125 . . . . 71.12 110.951 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . . . . . . . . . 1.2 pp -163.82 144.24 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.5 0.764 . . . . 75.44 109.283 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.463 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 3.0 t60 -81.73 108.02 14.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 73.53 109.622 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . 0.464 ' CG2' HG23 ' A' ' 886' ' ' VAL . 24.9 m -105.59 176.61 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 74.52 109.326 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.3 134.27 43.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 74.54 109.28 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.593 ' CE2' ' OG1' ' A' ' 881' ' ' THR . 9.5 t80 -134.09 148.08 50.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 73.43 110.993 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.39 -31.66 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 75.43 109.302 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 881' ' ' THR . . . . . 0.593 ' OG1' ' CE2' ' A' ' 879' ' ' TYR . 21.6 m -69.37 -74.33 0.13 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 75.41 110.412 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . 0.55 ' CZ ' ' HB3' ' A' ' 920' ' ' PRO . 6.1 m-85 -150.57 172.45 15.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 75.32 110.969 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 4.7 pm0 -102.72 102.34 12.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.127 . . . . 75.44 110.294 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . 0.443 HG23 ' CZ ' ' A' ' 918' ' ' PHE . 1.1 pp -145.51 162.33 37.17 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 74.54 109.291 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 138.03 22.49 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.481 1.779 . . . . 72.14 110.985 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . 0.464 HG23 ' CG2' ' A' ' 877' ' ' VAL . 20.1 t -110.41 130.35 63.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.155 . . . . 75.55 109.267 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 13.7 mt -130.09 161.59 39.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 74.25 109.297 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . 0.417 ' O ' ' CZ ' ' A' ' 892' ' ' PHE . 0.6 OUTLIER -88.94 -174.89 4.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 74.12 109.322 179.969 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . 0.458 ' CD1' ' HA ' ' A' ' 908' ' ' TRP . 6.1 tt -91.16 -36.75 8.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 74.24 109.332 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -82.62 -5.46 58.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 64.23 110.309 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -64.24 -38.0 89.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 72.1 110.018 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . 0.417 ' CZ ' ' O ' ' A' ' 888' ' ' LYS . 0.5 OUTLIER -129.77 167.24 18.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 75.25 111.007 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . 0.404 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.0 OUTLIER -99.63 163.7 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.107 . . . . 72.24 109.332 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . 0.525 ' CG1' ' O ' ' A' ' 894' ' ' VAL . 1.2 p -118.81 109.31 26.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 74.25 109.318 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . 0.425 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.3 tt0 -110.1 115.7 30.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 73.24 110.317 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.417 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -73.46 143.4 46.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 73.51 109.347 179.989 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -89.71 -16.07 8.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 65.11 109.312 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -91.3 -19.42 22.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 62.22 109.24 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 899' ' ' THR . . . . . 0.487 ' OG1' ' CG1' ' A' ' 901' ' ' VAL . 5.0 p -117.6 -29.45 5.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 61.05 110.415 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.417 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 67.56 25.43 73.88 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.484 1.115 . . . . 65.41 111.007 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . 0.487 ' CG1' ' OG1' ' A' ' 899' ' ' THR . 7.2 p -111.55 133.37 57.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.456 0.739 . . . . 62.31 109.313 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . 0.405 ' C ' ' OG1' ' A' ' 903' ' ' THR . 8.2 pt20 -103.64 149.72 24.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 63.13 110.3 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 903' ' ' THR . . . . . 0.405 ' OG1' ' C ' ' A' ' 902' ' ' GLN . 2.4 m -154.01 141.46 19.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 74.42 110.387 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -117.55 130.15 56.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 75.3 109.276 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 57.7 m-85 -98.45 -166.93 1.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 73.3 111.018 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 13.2 m -128.0 -50.87 1.33 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 61.11 109.956 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . 0.454 ' HD3' ' CZ3' ' A' ' 908' ' ' TRP . 0.2 OUTLIER -105.28 159.39 15.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 73.42 109.312 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.458 ' HA ' ' CD1' ' A' ' 889' ' ' ILE . 0.8 OUTLIER -77.13 -15.87 59.38 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.988 -1.116 . . . . 63.51 107.988 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.52 -23.58 1.67 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.145 . . . . 72.43 109.309 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -91.99 35.55 0.98 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 73.1 109.268 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 51.5 p90 -68.81 157.01 37.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 74.53 111.014 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . 0.495 ' NE2' ' NZ ' ' A' ' 803' ' ' LYS . 1.1 t60 -128.86 18.65 6.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.132 . . . . 74.53 109.638 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . 0.543 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 4.7 m-85 -143.59 -177.24 5.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 61.4 111.021 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 21.4 pt-20 -128.02 168.15 15.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 74.32 110.283 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . 0.427 ' CD ' ' O ' ' A' ' 915' ' ' LYS . 0.0 OUTLIER -62.81 126.63 27.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 74.33 109.317 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.475 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 11.6 mt -134.82 142.34 41.95 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 75.51 109.308 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.475 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.0 118.55 5.31 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.547 1.814 . . . . 74.01 111.023 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.563 ' CE1' HD23 ' A' ' 834' ' ' LEU . 3.5 t80 -52.57 99.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.554 1.159 . . . . 75.22 111.061 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -64.94 125.8 89.83 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 45.25 109.337 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . 0.55 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.02 -19.55 17.69 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.524 1.802 . . . . 72.13 110.981 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.11 -15.73 62.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 74.34 109.317 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . 0.485 ' OE1' ' CZ ' ' A' ' 824' ' ' ARG . 1.4 mt-10 -102.52 -21.64 14.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 74.44 110.327 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 923' ' ' MET . . . . . 0.47 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 20.9 tpp -73.77 -32.56 63.85 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.578 1.174 . . . . 73.43 110.992 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 1.7 p -148.43 152.01 36.22 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.474 1.109 . . . . 72.03 110.033 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 21.8 ttpp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.152 . . . . 74.21 109.329 179.997 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.277 -0.638 . . . . 74.53 109.277 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 1.5 m -109.44 138.63 45.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 74.44 109.946 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 45.1 mm-40 -93.38 4.21 54.34 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 74.13 110.32 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 8.7 pt-20 -80.17 136.75 36.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 74.41 110.285 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 2.0 mmpt? -68.51 159.62 80.42 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 74.12 109.264 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 168.28 25.19 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.461 1.769 . . . . 74.11 111.015 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 12.4 mmtp -125.4 155.31 71.91 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 73.2 109.305 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 157.51 42.7 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.468 1.773 . . . . 73.41 111.022 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -122.21 136.91 26.83 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 74.12 109.3 -179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -86.08 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.471 1.774 . . . . 73.14 111.022 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . 0.439 ' O ' ' CB ' ' A' ' 803' ' ' LYS . 0.7 OUTLIER -173.93 -175.49 1.06 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.127 . . . . 64.15 109.335 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . 0.439 ' CB ' ' O ' ' A' ' 802' ' ' ASP . 1.9 mttm 168.3 162.45 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 75.34 109.293 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -114.09 -32.36 6.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 74.45 110.303 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . 0.498 ' OD1' ' CB ' ' A' ' 821' ' ' ALA . 7.0 t30 -77.78 163.72 25.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 72.24 109.318 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.477 ' N ' ' CG ' ' A' ' 805' ' ' ASN . 0.9 OUTLIER -133.7 150.64 51.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 72.42 109.295 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 895' ' ' GLU . 27.5 ttmt -97.1 155.55 16.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 71.21 109.326 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . 0.409 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 5.9 mp -123.1 149.16 44.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 74.45 109.299 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . 0.407 ' CD1' ' HB3' ' A' ' 895' ' ' GLU . 6.1 mp -129.66 170.37 13.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 74.12 109.311 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.444 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.6 OUTLIER -104.8 108.17 19.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 72.52 108.294 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 70.9 ttt180 -41.0 -28.09 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 75.55 110.302 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.514 ' CE ' ' N ' ' A' ' 812' ' ' LYS . 3.7 mmpt? -43.65 -78.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 75.0 109.328 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 3.7 t -116.57 22.8 12.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 71.32 108.287 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 810' ' ' CYS . 5.7 mmmm 47.01 65.66 1.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.43 1.081 . . . . 74.41 109.3 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -130.37 149.28 52.12 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.137 . . . . 70.44 109.296 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . 0.4 ' C ' ' O ' ' A' ' 815' ' ' ALA . 1.5 tm? -40.12 132.04 1.95 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 74.41 109.295 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -120.2 -41.33 2.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.14 . . . . 74.15 109.304 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . 0.498 ' SG ' ' CD1' ' A' ' 838' ' ' PHE . 1.0 OUTLIER -176.4 -169.68 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 71.41 108.294 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . 0.427 ' O ' ' CG2' ' A' ' 823' ' ' VAL . 83.7 m-85 -131.11 147.65 52.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 75.54 110.982 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 820' ' ' THR . . . . . . . . . . . . . 0.5 OUTLIER -70.1 -16.43 63.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 73.34 110.404 179.95 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . 0.498 ' CB ' ' OD1' ' A' ' 805' ' ' ASN . . . -83.43 -16.19 46.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 65.41 109.275 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -108.27 -6.68 16.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 73.33 109.299 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . 0.66 ' CG1' ' CE2' ' A' ' 831' ' ' TYR . 77.4 t -82.08 138.63 19.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.128 . . . . 72.34 109.296 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . 0.417 ' N ' HG11 ' A' ' 823' ' ' VAL . 0.3 OUTLIER -147.65 139.03 23.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 74.45 110.304 179.969 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . 0.646 ' CG1' ' CD1' ' A' ' 831' ' ' TYR . 0.8 OUTLIER -105.41 149.51 8.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.467 1.104 . . . . 75.41 109.295 -179.988 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . . . . . . . . . 4.0 mt -96.53 83.13 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 74.23 109.281 179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 13.1 mt-10 76.98 25.55 0.81 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 73.01 110.255 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . 0.47 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 16.5 mt-10 57.41 31.83 20.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.104 . . . . 75.21 110.266 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 4.7 m -114.02 -38.59 4.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 73.11 108.268 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.646 ' CD2' ' CG1' ' A' ' 886' ' ' VAL . 1.4 t-160 -131.23 135.01 47.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.108 . . . . 75.34 109.63 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . 0.66 ' CE2' ' CG1' ' A' ' 823' ' ' VAL . 0.9 OUTLIER -94.52 130.87 40.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 74.12 110.989 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 832' ' ' THR . . . . . 0.53 ' OG1' ' CE1' ' A' ' 830' ' ' HIS . 2.6 m -141.68 -176.27 4.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 74.53 110.399 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . . . . . . . . . 13.6 t -151.02 156.58 6.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 61.11 109.341 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.47 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 0.7 OUTLIER -125.26 -176.54 3.61 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.548 1.155 . . . . 75.44 109.307 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 96.78 135.68 8.65 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.48 1.113 . . . . 70.51 111.045 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -64.17 -27.19 68.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 0.794 . . . . 73.01 109.279 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -60.17 -31.32 70.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 55.35 109.33 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . 0.498 ' CD1' ' SG ' ' A' ' 818' ' ' CYS . 2.3 t80 -80.79 -32.66 35.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 74.21 111.001 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 26.2 mtmt -59.39 -42.12 91.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 70.13 109.29 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -84.58 -8.1 59.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 73.34 110.298 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 4.1 t -78.67 -27.02 45.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.463 1.102 . . . . 73.34 108.3 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.479 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.4 OUTLIER -133.76 -170.42 2.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 72.3 110.995 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.479 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 4.0 m -152.26 161.8 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.105 . . . . 72.4 109.296 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.8 p -135.3 136.02 41.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 73.43 109.976 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . 0.48 ' O ' ' CB ' ' A' ' 860' ' ' ALA . 4.7 mmm-85 -128.26 152.3 77.71 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 75.33 110.294 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . 0.488 ' O ' ' CB ' ' A' ' 847' ' ' HIS . 18.4 Cg_endo -74.98 -162.45 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.493 1.786 . . . . 75.05 111.027 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . 0.488 ' CB ' ' O ' ' A' ' 846' ' ' PRO . 2.0 m170 87.14 91.11 0.04 OUTLIER Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.561 1.163 . . . . 75.31 109.664 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 149.64 37.21 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.453 1.765 . . . . 74.34 111.027 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 22.4 mmtt -79.43 160.78 69.44 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 75.13 109.299 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -163.84 0.2 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.452 1.764 . . . . 61.53 111.019 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 22.3 mtpp -47.69 108.89 0.18 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 75.33 109.303 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 68.1 mm-40 -148.76 150.76 33.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 75.32 110.3 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 14.4 m-85 -104.35 134.66 47.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 75.25 110.96 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 4.4 m -171.13 148.4 2.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.579 1.174 . . . . 74.14 110.011 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 58.0 m -40.6 -72.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.163 . . . . 74.34 110.06 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . 0.427 ' CD2' ' CE1' ' A' ' 879' ' ' TYR . 21.5 m-85 -95.48 179.48 5.14 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.486 1.116 . . . . 74.34 110.999 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -99.52 135.4 40.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 74.0 110.276 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 11.8 ptpt -122.85 130.59 53.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 74.23 109.296 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 40.6 mtt180 -131.65 15.63 4.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 74.41 110.293 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . 0.48 ' CB ' ' O ' ' A' ' 845' ' ' ARG . . . -156.83 140.03 15.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 73.55 109.274 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . 0.56 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 0.0 OUTLIER -99.31 139.53 34.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 73.44 109.327 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.415 HG23 ' N ' ' A' ' 876' ' ' HIS . 1.0 OUTLIER -102.42 139.6 23.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 74.34 109.339 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . 0.562 ' CD1' ' HB3' ' A' ' 872' ' ' ASP . 27.3 m-85 -141.55 152.7 44.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 73.23 110.957 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . 0.639 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 1.6 m -60.15 138.61 57.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 74.23 108.33 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -74.94 -15.26 60.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 74.5 109.272 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 16.1 mmm180 -65.01 -173.27 0.11 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 74.25 110.29 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 17.4 tt0 -46.19 -43.87 15.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 74.43 110.287 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 10.1 m120 -74.11 102.21 4.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.117 . . . . 73.41 109.289 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 17.6 m -108.34 -20.52 13.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 74.41 108.297 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 19.8 m -90.93 22.41 3.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 73.55 109.96 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 2.6 t-80 -127.99 116.64 20.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 74.12 109.624 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . 0.562 ' HB3' ' CD1' ' A' ' 863' ' ' PHE . 1.9 p-10 -103.92 139.77 38.63 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.473 1.108 . . . . 65.12 109.316 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.639 ' HE1' ' N ' ' A' ' 864' ' ' CYS . 0.0 OUTLIER -120.6 0.47 10.45 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.509 1.131 . . . . 75.41 108.013 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . 0.453 ' HA3' ' CD1' ' A' ' 887' ' ' ILE . . . -160.81 -165.43 17.57 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.475 1.109 . . . . 64.43 110.975 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . 0.466 HD12 ' CG1' ' A' ' 877' ' ' VAL . 1.4 pp -146.34 140.37 20.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 0.747 . . . . 73.04 109.305 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.415 ' N ' HG23 ' A' ' 862' ' ' ILE . 2.1 t60 -81.79 116.14 21.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 64.54 109.555 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . 0.475 HG21 ' CE1' ' A' ' 879' ' ' TYR . 2.9 m -119.1 -173.44 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.433 1.083 . . . . 74.0 109.33 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 1.3 tmtm? -156.0 132.91 10.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 72.41 109.304 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.495 ' CE2' HD11 ' A' ' 884' ' ' ILE . 11.4 m-85 -113.73 164.3 13.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 74.34 110.976 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 18.2 mmmt -65.9 -11.48 47.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 75.03 109.282 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 881' ' ' THR . . . . . 0.432 ' OG1' ' N ' ' A' ' 882' ' ' PHE . 19.2 p -99.5 -59.76 1.66 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 74.54 110.342 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . 0.552 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 44.0 m-85 -144.4 164.27 31.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 71.03 111.024 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -113.86 115.9 28.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 75.34 110.312 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . 0.495 HD11 ' CE2' ' A' ' 879' ' ' TYR . 1.2 pp -156.8 161.54 29.33 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 72.41 109.263 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 158.29 42.28 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.491 1.785 . . . . 75.21 111.002 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . 0.646 ' CG1' ' CD2' ' A' ' 830' ' ' HIS . 2.7 t -116.24 129.35 72.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.095 . . . . 71.34 109.256 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . 0.483 ' CG2' ' OG ' ' A' ' 891' ' ' SER . 4.7 mm -123.77 167.37 17.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 71.54 109.26 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -120.51 178.16 4.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 65.31 109.298 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . 0.566 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 0.9 OUTLIER -78.84 -29.28 14.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 72.51 109.275 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -90.98 30.58 1.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.158 . . . . 72.25 110.284 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 891' ' ' SER . . . . . 0.483 ' OG ' ' CG2' ' A' ' 887' ' ' ILE . 1.2 p -106.17 -47.95 3.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 74.41 109.99 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . 0.471 ' CE2' ' CG2' ' A' ' 887' ' ' ILE . 0.3 OUTLIER -130.93 166.13 21.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.133 . . . . 73.14 110.983 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -95.02 169.78 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.107 . . . . 74.24 109.321 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . 0.531 ' CG1' ' O ' ' A' ' 894' ' ' VAL . 1.2 p -121.56 109.07 23.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 74.15 109.311 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . 0.465 ' N ' ' O ' ' A' ' 807' ' ' LYS . 1.7 tm-20 -106.51 115.82 30.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 75.22 110.278 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.438 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -72.51 143.21 48.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.56 1.162 . . . . 55.51 109.281 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -89.72 -15.27 8.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.151 . . . . 74.02 109.319 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -92.16 -19.08 22.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 55.21 109.301 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 899' ' ' THR . . . . . 0.482 ' OG1' ' CG1' ' A' ' 901' ' ' VAL . 4.5 p -118.38 -29.53 5.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 73.43 110.401 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.438 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 67.56 24.89 73.95 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.454 1.097 . . . . 73.13 111.012 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . 0.482 ' CG1' ' OG1' ' A' ' 899' ' ' THR . 7.3 p -111.75 138.56 39.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 73.22 109.327 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 11.9 mt-30 -92.22 154.02 18.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 73.24 110.322 -179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 10.4 m -154.3 133.07 12.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 75.4 110.431 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -110.23 103.65 12.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 74.34 109.333 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . 0.526 ' CB ' ' CD1' ' A' ' 889' ' ' ILE . 22.4 m-85 -66.44 -168.26 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 75.25 111.005 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 6.3 t -124.42 -52.24 1.73 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 74.22 109.991 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . 0.465 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -134.56 152.71 51.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 74.21 109.286 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.566 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 4.0 m-90 -53.78 -24.98 16.98 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.003 -1.11 . . . . 75.51 108.003 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 7.7 ptpt -56.39 -38.45 71.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.582 1.176 . . . . 63.04 109.324 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 18.7 t0 -67.9 -22.15 65.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 64.31 109.315 179.94 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.88 155.62 37.29 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 74.3 111.016 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 5.3 t60 -125.3 32.12 5.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 74.32 109.605 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -67.42 -165.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.513 1.133 . . . . 71.34 111.014 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -142.94 169.82 16.84 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 75.01 110.328 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . 0.47 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 1.2 ptmm? -87.11 127.08 35.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 73.54 109.299 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.473 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 17.0 mt -135.14 139.96 33.34 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 74.51 109.286 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.473 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.03 121.13 6.38 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.525 1.803 . . . . 73.13 110.987 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.47 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 3.9 t80 -66.06 95.23 0.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 71.34 110.962 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -73.78 133.93 78.99 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 74.1 109.287 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . 0.552 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -74.97 -19.2 18.15 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.428 1.752 . . . . 74.53 111.032 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.72 -20.67 66.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.084 . . . . 71.53 109.33 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -86.46 -34.97 19.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 74.14 110.305 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 923' ' ' MET . . . . . 0.464 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 5.6 ttm -65.68 -36.17 82.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 74.51 111.031 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 1.3 p -97.41 166.75 11.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 73.35 109.989 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 6.2 ttpp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 75.0 109.276 -179.976 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 24.9 t70 . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.26 -0.644 . . . . 74.44 109.26 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -120.62 159.47 25.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 64.32 109.994 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 56.7 mt-30 -115.77 16.05 16.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 73.14 110.289 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 13.6 tt0 -104.19 120.1 40.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 73.21 110.247 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 21.3 mmtt -71.39 155.81 92.34 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 74.5 109.283 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 158.64 42.08 Favored 'Trans proline' 0 C--N 1.361 1.211 0 O-C-N 124.497 1.788 . . . . 70.43 110.994 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . 0.41 ' N ' ' HD3' ' A' ' 798' ' ' LYS . 0.0 OUTLIER -126.66 157.98 69.33 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 74.34 109.296 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -177.43 3.45 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.469 1.773 . . . . 73.03 111.01 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . 0.451 HG21 ' CB ' ' A' ' 898' ' ' ALA . 0.3 OUTLIER -116.93 144.26 33.14 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.125 . . . . 64.12 109.305 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . 0.43 ' HD2' ' CG2' ' A' ' 800' ' ' VAL . 18.3 Cg_endo -75.0 -83.36 0.0 OUTLIER 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.464 1.77 . . . . 73.32 111.041 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 40.8 p-10 -58.34 -172.83 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 73.24 109.321 179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 13.1 mttp -47.0 171.32 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 73.12 109.322 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 25.9 mt-10 -83.0 58.07 4.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 75.41 110.258 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . 0.45 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.6 t-20 -110.86 146.94 35.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.16 . . . . 71.12 109.282 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.453 ' CE ' HG11 ' A' ' 894' ' ' VAL . 16.2 ttpt -134.47 150.94 50.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 74.35 109.331 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.424 ' N ' ' HG3' ' A' ' 806' ' ' LYS . 24.4 ttpt -96.67 156.32 16.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 75.45 109.31 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . 0.42 ' HG ' ' CG1' ' A' ' 894' ' ' VAL . 5.8 mp -127.53 145.41 50.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 72.12 109.332 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . 0.413 ' HG ' ' N ' ' A' ' 816' ' ' LEU . 6.7 mp -124.13 168.74 12.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 71.32 109.293 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.442 ' O ' ' N ' ' A' ' 814' ' ' LYS . 3.9 t -103.98 118.75 37.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 75.54 108.308 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 1.2 tmt_? -56.42 -15.72 4.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 74.3 110.3 -179.99 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.461 ' HB2' ' CE1' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -54.91 -74.22 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 75.41 109.293 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . 0.402 ' N ' ' HG3' ' A' ' 812' ' ' LYS . 63.7 m -119.22 23.18 11.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 73.31 108.3 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 810' ' ' CYS . 1.9 mmmm 46.23 71.47 0.29 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 73.45 109.274 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -141.21 146.68 37.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 75.02 109.306 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . 0.445 ' C ' ' CD1' ' A' ' 816' ' ' LEU . 1.0 OUTLIER -40.2 138.87 0.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 73.11 109.292 179.96 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -125.95 -48.08 1.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 74.41 109.276 179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -167.77 -174.34 2.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.149 . . . . 64.04 108.312 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . 0.415 ' O ' ' CG2' ' A' ' 823' ' ' VAL . 90.0 m-85 -131.55 143.35 50.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 73.1 111.018 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 820' ' ' THR . . . . . 0.588 ' OG1' ' CE2' ' A' ' 913' ' ' PHE . 0.7 OUTLIER -60.36 -26.22 66.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 71.41 110.382 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . 0.417 ' HB1' ' ND2' ' A' ' 805' ' ' ASN . . . -66.94 -17.18 64.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 61.22 109.268 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 66.3 m-20 -110.22 -26.79 9.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 74.1 109.359 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . 0.465 ' CG2' HG23 ' A' ' 833' ' ' VAL . 15.0 t -73.44 110.54 7.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 72.12 109.292 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . 0.462 ' CZ ' HD12 ' A' ' 916' ' ' ILE . 9.4 mmt180 -125.32 136.71 53.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 75.32 110.291 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . . . . . . . . . 2.1 m -101.78 143.01 15.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 73.52 109.344 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . 0.409 ' O ' ' CG2' ' A' ' 826' ' ' ILE . 3.7 mt -80.34 85.29 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.135 . . . . 75.21 109.331 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 54.44 27.71 8.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 64.25 110.291 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 23.3 mt-10 73.16 44.31 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 73.1 110.268 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 3.1 t -115.68 -40.98 3.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 72.43 108.34 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.511 ' CG ' ' HB ' ' A' ' 886' ' ' VAL . 5.4 m170 -138.3 164.09 30.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 71.14 109.611 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . 0.594 ' OH ' ' CD1' ' A' ' 913' ' ' PHE . 0.1 OUTLIER -124.92 101.98 7.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.417 1.073 . . . . 72.43 110.972 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 10.3 t -130.26 -172.0 2.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 74.24 110.33 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . 0.465 HG23 ' CG2' ' A' ' 823' ' ' VAL . 22.6 t -141.72 151.59 19.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 74.22 109.272 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.627 ' CD2' ' CE1' ' A' ' 918' ' ' PHE . 4.7 mt -101.93 -176.1 3.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 65.01 109.313 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 80.36 136.02 1.58 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.515 1.135 . . . . 63.33 111.0 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -67.22 -18.65 65.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 0.774 . . . . 63.52 109.329 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -61.94 -32.44 72.86 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.468 1.105 . . . . 74.4 109.255 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . 0.449 ' CD2' ' HB ' ' A' ' 833' ' ' VAL . 5.9 t80 -82.7 -23.28 34.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 74.42 111.011 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . 0.42 ' NZ ' ' O ' ' A' ' 924' ' ' SER . 48.4 mttt -64.18 -38.45 91.11 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.492 1.12 . . . . 73.34 109.275 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -83.91 -8.66 59.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 74.01 110.309 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 33.1 m -76.93 -24.76 52.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 64.45 108.31 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.548 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.7 p90 -128.39 -170.18 2.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.123 . . . . 74.23 111.015 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.548 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 4.5 m -152.46 162.28 2.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 74.42 109.277 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 11.1 p -138.79 126.05 21.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 73.21 110.015 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 9.6 mmm-85 -115.33 148.74 41.48 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 72.22 110.28 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . 0.513 ' O ' ' CG ' ' A' ' 847' ' ' HIS . 18.2 Cg_endo -75.02 136.55 20.5 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.515 1.797 . . . . 75.55 110.98 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . 0.513 ' CG ' ' O ' ' A' ' 846' ' ' PRO . 32.1 m80 -161.95 154.56 16.82 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 72.42 109.597 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -168.17 0.49 Allowed 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.477 1.777 . . . . 72.25 110.994 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 31.1 ttpt -123.43 108.29 31.61 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 73.54 109.292 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -67.31 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.461 1.769 . . . . 72.41 110.997 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 8.7 ptpp? -77.95 136.9 38.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 75.11 109.309 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 5.7 pt20 -116.37 23.72 11.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 75.21 110.34 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . 0.511 ' CD1' ' N ' ' A' ' 853' ' ' PHE . 0.7 OUTLIER -129.53 103.64 7.0 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.471 1.107 . . . . 73.23 110.967 -179.941 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 5.1 t -176.34 166.85 2.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 72.43 109.975 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 74.6 m -58.68 -74.91 0.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 51.03 110.012 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . 0.447 ' CE2' ' CE1' ' A' ' 830' ' ' HIS . 10.5 m-85 -83.11 -176.78 6.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 72.4 111.037 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -120.12 121.97 40.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 74.25 110.298 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . 0.43 ' CB ' HG11 ' A' ' 877' ' ' VAL . 0.0 OUTLIER -110.22 132.05 54.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 75.21 109.284 180.0 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 38.8 ttp85 -132.16 21.94 4.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 74.14 110.317 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -170.55 148.44 3.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 71.24 109.283 -179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . 0.515 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 2.3 mppt? -109.38 128.8 55.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 75.41 109.301 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.466 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.1 pp -99.28 148.22 6.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.508 1.13 . . . . 74.22 109.357 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . 0.515 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 28.6 m-85 -142.71 171.64 13.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 72.32 111.036 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . 0.586 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 4.5 t -69.55 148.4 49.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 74.4 108.327 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -89.69 -23.65 21.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 72.41 109.301 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 9.0 mmt180 -55.32 -176.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 75.41 110.26 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 60.9 tt0 -54.57 -19.22 5.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 70.13 110.253 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . 0.412 ' HB3' ' CB ' ' A' ' 871' ' ' HIS . 3.2 m120 -63.24 121.14 12.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 73.41 109.339 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 7.2 p -109.24 -45.8 3.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 65.15 108.301 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 4.4 m -91.39 34.4 0.96 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 74.44 109.968 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . 0.461 ' CE1' ' HB2' ' A' ' 812' ' ' LYS . 7.9 t-80 -125.18 111.26 15.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 71.43 109.611 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -103.78 127.77 51.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 74.0 109.28 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.586 ' CZ2' ' SG ' ' A' ' 864' ' ' CYS . 30.1 m0 -81.81 -53.59 6.06 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.01 -1.107 . . . . 74.11 108.01 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -155.17 -149.7 5.37 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.496 1.123 . . . . 55.41 110.98 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . 0.456 ' CD1' HG11 ' A' ' 886' ' ' VAL . 1.6 pp -126.7 171.95 14.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.528 0.781 . . . . 63.21 109.337 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.466 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -107.25 128.42 54.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 74.23 109.581 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . 0.43 HG11 ' CB ' ' A' ' 858' ' ' LYS . 1.4 m -149.56 -179.19 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 65.12 109.302 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 3.2 ttpm? -139.05 159.3 42.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 75.04 109.289 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.564 ' CE2' HG22 ' A' ' 881' ' ' THR . 6.0 t80 -131.75 153.41 50.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 73.23 111.018 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 28.2 mmtp -40.51 -35.74 0.49 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 74.54 109.257 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 881' ' ' THR . . . . . 0.564 HG22 ' CE2' ' A' ' 879' ' ' TYR . 66.8 p -70.15 -75.03 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 71.23 110.401 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . 0.542 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 98.4 m-85 -142.35 173.11 11.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 64.54 111.007 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . 0.461 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 6.3 pt-20 -99.26 108.68 21.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.132 . . . . 73.22 110.302 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . . . . . . . . . 1.2 pp -149.37 154.89 39.19 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 74.23 109.291 -179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 150.35 37.96 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.491 1.785 . . . . 75.11 111.02 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . 0.511 ' HB ' ' CG ' ' A' ' 830' ' ' HIS . 0.2 OUTLIER -115.18 126.43 72.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.532 1.145 . . . . 73.34 109.248 -179.929 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . 0.594 ' CG2' ' CB ' ' A' ' 891' ' ' SER . 29.6 mt -111.67 168.7 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.545 1.153 . . . . 73.21 109.257 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 4.4 pttm -106.93 -172.1 2.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 72.32 109.329 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . 0.477 ' CD1' ' O ' ' A' ' 907' ' ' LYS . 2.2 tt -85.06 -32.64 7.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.156 . . . . 74.53 109.306 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -90.63 35.01 0.88 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 74.43 110.303 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 891' ' ' SER . . . . . 0.594 ' CB ' ' CG2' ' A' ' 887' ' ' ILE . 1.5 t -102.14 -31.15 10.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.112 . . . . 73.23 110.036 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 2.1 p90 -157.06 166.7 32.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 73.05 111.022 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . 0.466 HG12 ' CD2' ' A' ' 904' ' ' LEU . 1.2 m -95.49 166.8 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 75.42 109.323 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . 0.453 HG11 ' CE ' ' A' ' 806' ' ' LYS . 1.3 t -126.23 113.76 35.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 64.33 109.35 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -115.81 123.09 47.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 74.01 110.321 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.469 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -71.0 142.6 50.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.1 . . . . 71.3 109.283 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.64 -6.58 10.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.579 1.175 . . . . 74.22 109.293 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . 0.451 ' CB ' HG21 ' A' ' 800' ' ' VAL . . . -96.75 -6.58 35.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 74.34 109.335 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 1.8 p -141.55 -47.42 0.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 62.31 110.431 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 95.12 15.52 44.49 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.492 1.12 . . . . 71.14 110.988 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 22.4 t -84.46 110.73 19.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.509 0.77 . . . . 65.42 109.296 179.982 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 13.6 pt20 -91.35 149.76 21.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 75.45 110.298 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 903' ' ' THR . . . . . 0.549 HG22 ' CE1' ' A' ' 905' ' ' TYR . 18.5 m -152.13 153.55 34.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 72.12 110.383 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . 0.466 ' CD2' HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -136.11 120.1 17.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 71.41 109.294 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . 0.549 ' CE1' HG22 ' A' ' 903' ' ' THR . 24.0 m-85 -103.69 172.82 6.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.584 1.177 . . . . 73.21 110.984 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -137.3 26.87 2.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 72.24 110.034 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . 0.477 ' O ' ' CD1' ' A' ' 889' ' ' ILE . 0.2 OUTLIER -158.29 130.01 6.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 75.24 109.296 179.955 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.563 ' HA ' ' CE1' ' A' ' 911' ' ' PHE . 4.1 m-90 -59.88 -24.22 64.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 74.42 108.033 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 18.8 pttt -56.31 -19.06 12.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 75.13 109.254 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 12.5 m-20 -94.8 23.68 5.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 1.09 . . . . 70.42 109.319 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . 0.563 ' CE1' ' HA ' ' A' ' 908' ' ' TRP . 2.5 m-30 -74.27 136.09 42.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 75.01 110.979 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 42.1 t60 -131.23 13.08 5.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.543 1.152 . . . . 74.5 109.595 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . 0.594 ' CD1' ' OH ' ' A' ' 831' ' ' TYR . 6.0 m-85 -86.31 -172.51 4.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 74.53 110.981 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -133.99 141.97 47.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 73.05 110.306 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 9.6 ptpt -64.48 110.84 2.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 75.04 109.319 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.475 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 40.1 mt -120.54 141.44 32.17 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 73.44 109.266 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.475 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.02 140.65 25.64 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.545 1.813 . . . . 70.43 111.018 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.627 ' CE1' ' CD2' ' A' ' 834' ' ' LEU . 0.3 OUTLIER -86.36 114.85 23.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 75.5 111.004 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -86.5 134.07 38.79 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 73.21 109.274 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . 0.542 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.2 Cg_endo -75.01 -11.57 21.46 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.487 1.783 . . . . 72.23 110.993 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -73.21 -27.23 61.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 73.13 109.326 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -83.21 -50.15 8.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 75.01 110.277 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 923' ' ' MET . . . . . 0.564 ' HE2' ' CZ ' ' A' ' 918' ' ' PHE . 8.4 mtt -40.44 -46.73 2.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 73.33 110.998 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 924' ' ' SER . . . . . 0.42 ' O ' ' NZ ' ' A' ' 839' ' ' LYS . 66.7 m -42.27 162.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 65.43 109.98 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 18.5 ttmm . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 63.12 109.307 179.965 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 9.6 t70 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.311 -0.625 . . . . 74.14 109.311 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 26.6 m -74.81 167.56 21.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 64.51 109.964 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 1.1 mp0 -121.41 20.9 11.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 61.23 110.284 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 22.6 tt0 -81.31 139.7 35.23 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 74.21 110.322 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 34.1 mttt -132.97 161.07 66.0 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 70.02 109.3 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 171.08 19.02 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.469 1.773 . . . . 75.21 110.945 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.31 155.65 81.81 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 70.42 109.332 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -178.65 4.32 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.498 1.788 . . . . 74.23 110.986 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . 0.473 ' CG2' ' HD2' ' A' ' 801' ' ' PRO . 0.3 OUTLIER -91.82 147.86 35.88 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 74.23 109.296 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . 0.473 ' HD2' ' CG2' ' A' ' 800' ' ' VAL . 18.3 Cg_endo -75.04 -72.99 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.521 1.8 . . . . 61.51 111.028 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -148.54 142.12 25.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 75.35 109.314 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . 0.403 ' NZ ' ' CG2' ' A' ' 899' ' ' THR . 15.8 mttm -149.2 172.29 15.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 74.34 109.281 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -133.43 -70.39 0.53 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.558 1.161 . . . . 71.52 110.268 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . 0.452 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.8 t-20 -112.18 147.89 35.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 72.42 109.278 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.467 ' CE ' HG21 ' A' ' 894' ' ' VAL . 1.4 ttpm? -136.28 150.36 48.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 74.23 109.332 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.444 ' O ' ' N ' ' A' ' 895' ' ' GLU . 16.0 ttpt -98.13 150.4 21.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 73.31 109.292 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . 0.401 HD22 ' CD1' ' A' ' 892' ' ' PHE . 5.4 mp -123.11 150.71 42.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.097 . . . . 75.4 109.301 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . 0.407 HD12 ' CB ' ' A' ' 895' ' ' GLU . 6.1 mp -127.12 163.67 23.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 73.35 109.282 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 814' ' ' LYS . 4.1 t -104.42 111.66 24.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 75.4 108.322 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . 0.592 ' CD ' ' CD2' ' A' ' 904' ' ' LEU . 2.9 tpt180 -45.93 -24.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.137 . . . . 72.14 110.342 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.428 ' HE2' ' CD2' ' A' ' 871' ' ' HIS . 12.9 mmmt -44.4 -78.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.437 1.086 . . . . 74.42 109.281 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 3.9 m -114.65 19.35 16.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 74.52 108.333 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 810' ' ' CYS . 5.3 mmmm 49.35 71.13 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 75.53 109.283 179.952 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -142.89 148.71 37.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 61.41 109.3 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . 0.411 ' C ' ' CD1' ' A' ' 816' ' ' LEU . 1.5 tm? -40.2 130.36 2.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 71.2 109.308 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -115.17 -40.81 3.4 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 75.13 109.321 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -174.12 -173.62 0.82 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 74.53 108.328 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 81.0 m-85 -131.31 147.86 52.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 75.23 111.014 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 820' ' ' THR . . . . . . . . . . . . . 0.7 OUTLIER -66.42 -22.62 66.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 71.31 110.375 -179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . 0.408 ' HB1' ' ND2' ' A' ' 805' ' ' ASN . . . -73.59 -4.46 34.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 75.34 109.26 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -122.47 1.97 9.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 71.1 109.254 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . 0.581 ' CG1' ' CZ ' ' A' ' 913' ' ' PHE . 4.8 p -83.74 141.98 14.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.482 1.114 . . . . 74.31 109.335 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . 0.457 ' HG3' ' CD1' ' A' ' 834' ' ' LEU . 22.0 mmt85 -151.61 117.52 5.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 74.43 110.291 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . . . . . . . . . 4.1 m -91.91 145.66 7.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 74.3 109.297 179.986 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . 0.41 ' O ' ' CG2' ' A' ' 826' ' ' ILE . 3.3 mt -91.04 83.13 2.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 75.23 109.29 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 53.8 mt-10 64.62 33.67 10.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 70.2 110.311 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . 0.4 ' HG3' ' CB ' ' A' ' 915' ' ' LYS . 12.0 mt-10 58.36 41.47 23.0 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.13 . . . . 61.13 110.298 -179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 6.7 t -112.29 -37.8 4.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 75.24 108.321 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.412 ' CE1' ' CZ ' ' A' ' 856' ' ' PHE . 0.2 OUTLIER -141.59 163.6 32.48 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 72.32 109.599 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . 0.533 ' CE2' ' CG2' ' A' ' 823' ' ' VAL . 2.0 t80 -119.22 106.47 12.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 75.54 111.005 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 832' ' ' THR . . . . . 0.45 ' OG1' ' N ' ' A' ' 833' ' ' VAL . 0.2 OUTLIER -125.63 172.47 9.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 73.22 110.4 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . 0.45 ' N ' ' OG1' ' A' ' 832' ' ' THR . 3.2 t -127.43 161.93 33.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 73.02 109.246 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.662 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 13.2 mt -122.99 -176.04 3.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 73.52 109.268 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 79.87 139.93 2.15 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 74.11 110.988 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . 0.413 ' O ' ' HG2' ' A' ' 839' ' ' LYS . 0.7 OUTLIER -66.27 -11.56 51.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 0.788 . . . . 73.04 109.299 -180.0 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -68.7 -27.11 65.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 63.42 109.352 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 20.7 t80 -88.4 -36.38 16.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 72.21 111.025 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . 0.413 ' HG2' ' O ' ' A' ' 836' ' ' ASP . 0.0 OUTLIER -68.24 -38.45 81.86 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 74.23 109.298 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -75.41 -7.9 55.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.465 1.103 . . . . 72.25 110.294 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 2.0 m -85.27 -25.11 27.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 74.3 108.285 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.503 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.2 OUTLIER -131.79 -170.36 2.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 75.54 110.988 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.503 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 2.6 m -144.13 173.04 5.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 75.41 109.323 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 52.1 p -138.65 134.21 33.38 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.554 1.159 . . . . 70.04 110.014 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . 0.498 ' O ' ' CB ' ' A' ' 860' ' ' ALA . 7.7 mmm180 -122.55 161.15 45.24 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 74.02 110.233 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . 0.492 ' O ' ' CB ' ' A' ' 847' ' ' HIS . 18.2 Cg_endo -75.02 -163.57 0.19 Allowed 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.519 1.8 . . . . 74.32 110.972 -179.953 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . 0.492 ' CB ' ' O ' ' A' ' 846' ' ' PRO . 7.1 t-160 86.79 84.49 0.04 OUTLIER Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 70.12 109.607 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 161.07 39.32 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.475 1.776 . . . . 73.52 110.996 -179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . 0.473 ' CG ' ' HD2' ' A' ' 850' ' ' PRO . 8.0 tttp -140.92 146.97 46.12 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 75.31 109.257 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . 0.473 ' HD2' ' CG ' ' A' ' 849' ' ' LYS . 18.1 Cg_endo -75.0 163.76 34.69 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.5 1.79 . . . . 75.41 110.967 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 3.5 ptmm? -93.9 142.53 27.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 75.33 109.301 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 13.2 tp60 -99.71 -73.23 0.64 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 73.04 110.281 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 5.5 t80 -109.58 -174.58 2.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 73.24 110.955 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 43.2 m -51.13 103.35 0.06 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 64.13 109.993 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 20.2 t -177.49 179.6 0.92 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 72.33 110.067 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . 0.785 ' CZ ' ' CE1' ' A' ' 879' ' ' TYR . 3.1 m-85 -83.15 160.42 21.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 73.54 110.968 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.5 pt-20 -95.85 106.44 18.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 72.31 110.293 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . 0.431 ' HD3' ' CG2' ' A' ' 875' ' ' ILE . 11.4 pttm -81.18 108.3 14.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 73.35 109.253 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 55.7 mtm180 -92.55 13.05 20.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 75.32 110.286 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . 0.498 ' CB ' ' O ' ' A' ' 845' ' ' ARG . . . -179.95 139.26 0.13 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 70.23 109.306 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . 0.416 ' NZ ' ' HD3' ' A' ' 849' ' ' LYS . 0.0 OUTLIER -96.01 129.22 43.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 75.52 109.283 -179.954 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.592 ' O ' ' CD1' ' A' ' 863' ' ' PHE . 1.5 pt -89.31 171.24 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 75.32 109.271 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . 0.592 ' CD1' ' O ' ' A' ' 862' ' ' ILE . 57.1 m-85 -158.26 175.17 14.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 75.43 111.05 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . 0.416 ' HB3' ' NE1' ' A' ' 873' ' ' TRP . 14.1 p -77.48 145.37 37.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 71.22 108.316 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -84.66 -16.88 40.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 72.41 109.267 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 11.4 mmt180 -57.9 -174.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 74.12 110.331 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 27.8 mm-40 -54.84 -62.06 1.9 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 75.43 110.294 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . 0.654 ' CB ' ' CD2' ' A' ' 871' ' ' HIS . 29.3 m120 -40.75 132.0 2.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 74.12 109.27 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 2.2 t -108.08 -28.28 9.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 75.01 108.282 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 50.5 m -91.37 34.61 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 72.44 109.997 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . 0.654 ' CD2' ' CB ' ' A' ' 868' ' ' ASN . 2.5 m-70 -122.42 107.47 12.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.085 . . . . 73.33 109.588 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 -103.58 148.31 26.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 72.35 109.295 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.416 ' NE1' ' HB3' ' A' ' 864' ' ' CYS . 43.0 m0 -110.86 -52.5 2.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 73.02 107.996 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -148.49 -152.29 5.67 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.438 1.086 . . . . 50.44 110.987 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . 0.431 ' CG2' ' HD3' ' A' ' 858' ' ' LYS . 1.6 pp -129.19 176.28 8.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.521 0.777 . . . . 75.01 109.282 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -112.33 117.74 33.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 71.0 109.597 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . 0.467 HG23 ' CG2' ' A' ' 886' ' ' VAL . 27.5 m -125.9 169.36 17.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.538 1.149 . . . . 75.51 109.278 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . 0.4 ' HG2' ' N ' ' A' ' 879' ' ' TYR . 0.1 OUTLIER -139.07 145.15 39.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 73.52 109.247 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.785 ' CE1' ' CZ ' ' A' ' 856' ' ' PHE . 14.7 m-30 -120.4 164.04 16.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 74.4 111.011 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 26.4 mmtm -58.25 -17.55 20.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 72.45 109.3 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 7.2 m -91.31 -70.18 0.7 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.455 1.097 . . . . 74.24 110.439 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . 0.547 ' CZ ' ' HB3' ' A' ' 920' ' ' PRO . 20.5 m-85 -141.27 173.64 11.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 74.34 111.035 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 22.5 tt0 -112.48 118.92 36.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 75.43 110.304 179.985 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . . . . . . . . . 1.1 pp -153.86 156.1 31.82 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 74.51 109.332 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 155.6 43.13 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.543 1.812 . . . . 73.22 111.025 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . 0.48 ' CG2' ' OH ' ' A' ' 879' ' ' TYR . 56.6 t -120.98 126.3 75.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.436 1.085 . . . . 74.24 109.282 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . 0.498 ' CG2' ' CE2' ' A' ' 892' ' ' PHE . 39.8 mt -111.16 167.44 5.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.133 . . . . 65.53 109.291 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -104.92 165.05 11.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 70.51 109.367 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . 0.555 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 7.4 tp -76.37 -17.2 15.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 75.32 109.288 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -108.05 9.2 28.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 63.43 110.274 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 6.1 m -78.31 -39.0 41.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.12 . . . . 74.43 109.983 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . 0.498 ' CE2' ' CG2' ' A' ' 887' ' ' ILE . 1.4 p90 -135.03 165.33 25.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 73.33 110.994 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . 0.401 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.0 OUTLIER -96.99 168.08 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 75.32 109.306 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . 0.515 ' CG1' ' O ' ' A' ' 894' ' ' VAL . 0.6 OUTLIER -123.35 112.36 33.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 75.24 109.265 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 807' ' ' LYS . 27.3 tt0 -111.82 107.66 16.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 62.13 110.266 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.407 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -62.03 144.25 55.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 73.43 109.298 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -89.91 -17.35 8.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 75.21 109.282 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -90.36 -18.98 24.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 74.33 109.255 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 899' ' ' THR . . . . . 0.48 ' OG1' ' CG1' ' A' ' 901' ' ' VAL . 4.2 p -117.95 -29.69 5.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.11 . . . . 72.1 110.422 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 66.24 26.68 72.61 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.492 1.12 . . . . 72.33 110.967 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . 0.48 ' CG1' ' OG1' ' A' ' 899' ' ' THR . 7.2 p -111.55 130.77 64.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.516 0.774 . . . . 75.22 109.313 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -88.97 151.52 22.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.57 1.169 . . . . 71.12 110.284 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 87.0 m -154.15 136.71 15.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 71.42 110.39 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . 0.592 ' CD2' ' CD ' ' A' ' 811' ' ' ARG . 0.0 OUTLIER -114.6 108.72 17.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 72.42 109.325 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . 0.553 ' CD2' ' HB3' ' A' ' 910' ' ' ASP . 5.0 m-30 -68.35 -170.29 0.19 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 75.31 111.021 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 20.6 p -129.68 -47.7 1.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.13 . . . . 73.54 109.992 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . 0.417 ' HE2' ' CZ3' ' A' ' 908' ' ' TRP . 0.0 OUTLIER -129.89 155.31 46.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 75.23 109.273 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.591 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 13.0 m-90 -65.41 -14.12 60.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 74.2 108.02 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 6.5 ptmm? -65.84 -13.03 58.77 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 74.31 109.292 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . 0.553 ' HB3' ' CD2' ' A' ' 905' ' ' TYR . 30.7 t0 -91.43 -1.2 57.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 75.22 109.286 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . 0.591 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -75.18 156.39 35.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 75.43 110.959 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 9.8 t60 -135.16 10.76 3.55 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 74.31 109.587 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . 0.581 ' CZ ' ' CG1' ' A' ' 823' ' ' VAL . 0.9 OUTLIER -71.29 -165.46 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 74.53 111.05 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 7.5 pt-20 -139.38 152.93 47.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 74.24 110.347 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . 0.4 ' CB ' ' HG3' ' A' ' 828' ' ' GLU . 5.0 ptmt -69.07 131.54 45.17 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 64.42 109.267 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.482 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 35.2 mt -136.41 141.03 34.28 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 73.5 109.309 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.482 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.0 116.13 4.49 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.492 1.785 . . . . 65.24 111.009 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.662 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 2.6 t80 -53.82 111.76 0.8 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 74.52 111.031 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -85.17 132.65 44.74 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 71.41 109.259 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . 0.547 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -75.01 -18.21 18.88 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.505 1.792 . . . . 60.2 111.0 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -66.71 -18.68 65.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 74.0 109.272 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -91.5 -30.65 16.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 74.43 110.313 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 923' ' ' MET . . . . . 0.465 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 30.6 ttm -54.22 -55.31 29.28 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.132 . . . . 73.21 110.991 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -164.11 176.75 8.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 73.25 109.973 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 27.0 ttmt . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.136 . . . . 73.4 109.305 179.987 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.302 -0.629 . . . . 74.34 109.302 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 28.2 t -96.26 -21.6 17.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 75.3 109.994 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 8.6 mm100 72.35 42.85 0.53 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 74.41 110.341 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 19.6 tp10 -73.74 128.83 36.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 73.22 110.311 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -125.63 155.04 72.91 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.462 1.101 . . . . 75.1 109.336 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 179.65 5.88 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.525 1.802 . . . . 75.14 111.023 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.25 157.12 73.51 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 74.24 109.298 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 142.9 28.36 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.535 1.808 . . . . 73.02 111.006 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -118.67 136.98 24.41 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 74.15 109.283 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 -86.46 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.428 1.751 . . . . 75.0 110.987 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . 0.418 ' O ' ' CB ' ' A' ' 803' ' ' LYS . 0.9 OUTLIER -159.7 -170.82 3.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 75.31 109.268 179.971 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . 0.467 ' CE ' ' OD2' ' A' ' 896' ' ' ASP . 0.2 OUTLIER 168.97 -178.16 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 75.14 109.29 -179.948 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . 0.401 ' N ' ' OE1' ' A' ' 804' ' ' GLU . 1.5 mp0 -115.93 -44.89 2.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 71.54 110.269 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . 0.461 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 1.5 t-20 -127.24 143.74 51.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 72.12 109.338 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.461 ' N ' ' ND2' ' A' ' 805' ' ' ASN . 1.9 ttpm? -136.34 150.58 48.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 75.2 109.276 -179.927 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.463 ' O ' ' N ' ' A' ' 895' ' ' GLU . 30.7 ttmt -96.85 149.84 21.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 72.35 109.295 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . 0.42 ' CD2' HG13 ' A' ' 894' ' ' VAL . 5.6 mp -123.6 162.89 22.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 75.11 109.239 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . 0.406 ' HB2' ' CG2' ' A' ' 893' ' ' VAL . 6.3 mp -137.99 168.02 20.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.127 . . . . 74.45 109.307 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.438 ' O ' ' N ' ' A' ' 814' ' ' LYS . 8.0 t -104.49 107.7 18.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 74.4 108.304 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . 0.416 ' O ' ' CD ' ' A' ' 814' ' ' LYS . 57.8 ttt180 -42.74 -26.98 0.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 73.52 110.303 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.522 ' HD3' ' CD2' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -43.76 -78.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 74.33 109.277 -179.977 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 18.6 t -115.91 21.34 13.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 62.25 108.326 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.8 mmmm 47.05 69.62 0.48 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 74.24 109.269 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -137.74 150.95 47.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.126 . . . . 60.05 109.281 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . . . . . . . . . 1.9 tm? -40.04 132.0 1.91 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 71.55 109.263 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -117.88 -48.12 2.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 70.42 109.283 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -174.52 -173.39 0.75 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.13 . . . . 74.44 108.31 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 84.8 m-85 -124.94 145.3 49.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 74.01 111.029 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 820' ' ' THR . . . . . 0.476 ' HA ' ' CG1' ' A' ' 823' ' ' VAL . 0.7 OUTLIER -60.95 -25.83 67.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 74.23 110.436 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -68.43 -10.67 56.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 74.41 109.279 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . 0.433 ' CB ' HG11 ' A' ' 833' ' ' VAL . 0.5 OUTLIER -114.42 -24.59 8.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 65.21 109.265 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . 0.476 ' CG1' ' HA ' ' A' ' 820' ' ' THR . 0.5 OUTLIER -72.93 116.67 15.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 75.45 109.297 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -133.67 142.46 48.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 74.02 110.292 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -105.08 141.55 20.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 74.22 109.318 179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . . . . . . . . . 3.4 mt -80.22 87.98 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 74.21 109.291 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 55.74 25.36 8.22 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 1.14 . . . . 74.04 110.317 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . 0.452 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 14.8 mt-10 71.0 44.72 0.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.542 1.151 . . . . 73.23 110.3 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 58.8 m -113.32 -38.36 4.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 74.21 108.341 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.505 ' CG ' HG12 ' A' ' 886' ' ' VAL . 20.2 m80 -151.04 164.11 37.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 72.25 109.594 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . . . . . . . . . 20.3 m-85 -107.88 124.42 50.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 70.34 111.029 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 832' ' ' THR . . . . . 0.445 ' OG1' ' N ' ' A' ' 833' ' ' VAL . 0.0 OUTLIER -141.65 170.96 14.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 70.04 110.423 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . 0.567 ' HB ' ' CD2' ' A' ' 838' ' ' PHE . 2.4 t -139.8 148.76 22.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 74.34 109.329 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.692 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 1.7 mt -107.52 -176.7 3.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 71.24 109.329 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 86.81 117.71 1.09 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.484 1.115 . . . . 61.45 111.065 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 9.3 p-10 -53.74 -22.06 8.5 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 0.791 . . . . 73.22 109.293 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -57.28 -42.4 81.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 75.15 109.28 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . 0.567 ' CD2' ' HB ' ' A' ' 833' ' ' VAL . 18.1 t80 -86.33 -9.56 56.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 72.32 111.019 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 35.1 mttm -83.66 -16.15 46.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 74.21 109.293 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -100.62 -21.01 15.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 75.42 110.32 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . 0.403 ' SG ' ' O ' ' A' ' 838' ' ' PHE . 13.7 p -68.52 -30.28 69.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 1.08 . . . . 63.3 108.235 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.461 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 1.1 p90 -107.47 -170.01 1.63 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 74.52 110.996 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.465 ' CG1' ' HA ' ' A' ' 865' ' ' ALA . 9.0 m -150.38 160.81 4.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.145 . . . . 74.31 109.272 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.1 p -141.35 123.01 15.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 63.35 109.968 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 10.4 mmm180 -114.22 155.01 46.19 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 74.52 110.32 179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . 0.504 ' O ' ' CG ' ' A' ' 847' ' ' HIS . 18.5 Cg_endo -74.98 165.92 30.31 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.478 1.778 . . . . 75.54 111.046 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . 0.504 ' CG ' ' O ' ' A' ' 846' ' ' PRO . 7.5 m80 -172.28 163.01 4.25 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 72.13 109.606 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 -163.68 0.2 Allowed 'Trans proline' 0 C--N 1.359 1.115 0 O-C-N 124.531 1.806 . . . . 74.45 110.967 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 40.2 mttm -62.74 155.46 70.16 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 74.42 109.327 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 178.08 7.74 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.464 1.771 . . . . 72.25 110.953 -179.939 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 1.3 mtpm? -115.47 -44.34 2.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 74.32 109.325 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 6.9 mp0 -104.98 -176.39 3.06 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 70.53 110.31 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . 0.487 ' CD1' ' O ' ' A' ' 853' ' ' PHE . 36.8 p90 -136.23 120.54 17.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 74.23 110.995 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 67.1 m -112.69 38.65 2.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 74.52 110.021 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 72.15 22.72 3.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 65.33 109.972 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . 0.68 ' CE2' ' CE1' ' A' ' 879' ' ' TYR . 1.9 m-85 -167.38 173.03 9.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 75.43 111.012 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -104.87 129.62 53.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 70.24 110.316 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 17.6 pttm -132.3 126.48 33.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 73.05 109.329 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 13.8 mtp85 -132.13 26.26 4.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 73.12 110.308 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -158.67 152.23 23.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.123 . . . . 62.44 109.269 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . 0.466 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 3.3 mppt? -119.23 119.81 35.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 73.5 109.329 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.468 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.2 pp -86.89 139.02 17.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.565 1.165 . . . . 73.25 109.28 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . 0.466 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 32.8 m-85 -133.36 175.48 9.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 74.23 110.968 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . 0.4 ' HB3' ' NE1' ' A' ' 873' ' ' TRP . 14.4 p -77.99 142.65 38.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.57 1.169 . . . . 72.22 108.267 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . 0.465 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -80.21 -15.55 56.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 62.54 109.317 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 14.9 mmt180 -52.77 -178.29 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.576 1.172 . . . . 73.54 110.272 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 61.3 tt0 -53.36 -56.81 13.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 70.22 110.293 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . 0.477 ' CB ' ' CD2' ' A' ' 871' ' ' HIS . 31.9 m-80 -53.95 129.23 33.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 74.13 109.319 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 32.0 m -107.83 -22.13 12.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 64.44 108.303 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 31.0 t -91.39 34.64 0.95 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 75.31 109.994 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . 0.522 ' CD2' ' HD3' ' A' ' 812' ' ' LYS . 5.1 m-70 -129.17 102.13 6.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 74.43 109.592 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 1.1 p-10 -98.77 150.03 22.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 74.22 109.301 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.4 ' NE1' ' HB3' ' A' ' 864' ' ' CYS . 51.8 m0 -106.8 -53.17 2.66 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.979 -1.119 . . . . 72.11 107.979 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -143.03 -145.48 4.44 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.473 1.108 . . . . 71.14 111.032 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . 0.46 ' CD1' HG13 ' A' ' 877' ' ' VAL . 2.3 pp -141.06 158.76 23.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 62.31 109.265 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.468 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.6 t60 -96.46 126.69 41.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.16 . . . . 74.41 109.578 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . 0.547 HG22 ' CE1' ' A' ' 879' ' ' TYR . 10.6 m -133.87 -178.5 2.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 73.53 109.329 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . 0.452 ' HG3' ' CG ' ' A' ' 883' ' ' GLU . 11.2 ttmt -143.14 133.05 24.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.56 1.163 . . . . 75.23 109.285 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.68 ' CE1' ' CE2' ' A' ' 856' ' ' PHE . 14.9 m-30 -110.53 163.22 13.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 73.23 111.032 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 3.4 mppt? -62.8 -14.03 40.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.575 1.172 . . . . 74.34 109.307 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 881' ' ' THR . . . . . 0.581 ' O ' ' CD1' ' A' ' 882' ' ' PHE . 51.7 m -89.36 -66.54 0.91 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 73.22 110.396 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . 0.581 ' CD1' ' O ' ' A' ' 881' ' ' THR . 22.3 m-85 -150.63 173.74 13.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.155 . . . . 73.15 110.977 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . 0.452 ' CG ' ' HG3' ' A' ' 878' ' ' LYS . 29.5 tt0 -101.74 111.4 23.64 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 75.33 110.262 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . 0.566 HG23 ' CZ ' ' A' ' 918' ' ' PHE . 1.2 pp -149.69 154.68 38.06 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.489 1.118 . . . . 75.33 109.312 179.924 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 163.84 34.56 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.472 1.775 . . . . 75.01 110.978 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . 0.505 HG12 ' CG ' ' A' ' 830' ' ' HIS . 2.6 t -116.27 145.72 21.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 72.25 109.281 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . 0.475 ' CD1' ' O ' ' A' ' 886' ' ' VAL . 2.9 mm -136.45 178.87 4.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 71.12 109.327 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . 0.421 ' CG ' ' HB3' ' A' ' 891' ' ' SER . 13.0 ptpt -131.68 -175.1 3.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.113 . . . . 73.43 109.28 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . 0.456 HD12 ' CD2' ' A' ' 905' ' ' TYR . 7.4 tt -87.97 -35.35 8.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 75.44 109.301 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -91.02 33.77 0.94 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 74.03 110.365 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 891' ' ' SER . . . . . 0.421 ' HB3' ' CG ' ' A' ' 888' ' ' LYS . 6.4 p -106.43 -36.45 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.136 . . . . 74.35 110.003 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -137.93 -179.57 5.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 75.03 111.0 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . 0.406 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.1 m -116.4 164.03 13.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 75.33 109.327 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . 0.42 HG13 ' CD2' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -117.52 106.59 20.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 73.23 109.284 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . 0.463 ' N ' ' O ' ' A' ' 807' ' ' LYS . 21.7 tt0 -103.29 98.65 8.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 71.42 110.309 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.467 ' OD2' ' CE ' ' A' ' 803' ' ' LYS . 0.4 OUTLIER -55.48 141.35 37.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 73.22 109.31 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . 0.455 ' CD1' ' HA ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -89.42 -13.93 9.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 75.52 109.317 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . 0.456 ' HB3' ' CE ' ' A' ' 803' ' ' LYS . . . -91.19 -22.75 20.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 62.32 109.313 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 899' ' ' THR . . . . . 0.471 ' OG1' ' CG1' ' A' ' 901' ' ' VAL . 10.2 p -115.76 -29.04 6.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 63.55 110.385 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.402 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 69.33 20.24 75.02 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.503 1.127 . . . . 65.34 111.014 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . 0.471 ' CG1' ' OG1' ' A' ' 899' ' ' THR . 7.3 p -105.87 136.51 39.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.485 0.756 . . . . 75.42 109.313 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . 0.407 ' C ' ' OG1' ' A' ' 903' ' ' THR . 6.9 pt20 -99.79 148.74 24.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 73.04 110.299 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 903' ' ' THR . . . . . 0.407 ' OG1' ' C ' ' A' ' 902' ' ' GLN . 2.3 m -153.77 139.09 17.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 75.22 110.346 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -120.66 123.72 43.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 75.11 109.31 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . 0.456 ' CD2' HD12 ' A' ' 889' ' ' ILE . 32.0 m-85 -78.07 -173.53 3.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 73.34 111.041 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 3.6 m -116.43 -53.35 2.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 74.31 109.996 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . 0.45 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -127.28 154.56 44.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 74.33 109.296 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.452 ' O ' ' N ' ' A' ' 911' ' ' PHE . 1.3 m-90 -56.07 -27.55 53.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 72.22 108.016 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . 0.438 ' N ' ' HD2' ' A' ' 909' ' ' LYS . 15.2 mmmt -41.8 -49.66 4.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 64.32 109.29 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -88.56 44.23 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 65.02 109.335 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . 0.452 ' N ' ' O ' ' A' ' 908' ' ' TRP . 2.5 p90 -62.11 157.11 19.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 72.05 111.013 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . 0.421 ' CB ' ' OH ' ' A' ' 905' ' ' TYR . 1.5 t-80 -132.37 23.65 4.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 75.51 109.569 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 49.8 m-85 -125.57 -174.36 3.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.153 . . . . 75.34 111.021 179.946 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -135.8 161.97 34.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 75.13 110.284 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . 0.452 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 1.0 OUTLIER -74.41 126.2 30.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 74.43 109.271 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.467 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 39.0 mt -135.09 141.05 36.68 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 74.33 109.368 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.467 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.4 Cg_endo -74.96 119.27 5.59 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.516 1.798 . . . . 75.1 111.038 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.692 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 1.1 t80 -61.92 132.37 52.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 75.5 111.007 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -102.47 126.01 34.38 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 74.44 109.319 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . 0.518 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.2 Cg_endo -74.99 -11.27 21.49 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.495 1.787 . . . . 65.31 111.027 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -73.27 -22.28 60.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.125 . . . . 70.52 109.284 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.5 mt-10 -80.56 -47.83 13.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 74.52 110.273 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 923' ' ' MET . . . . . 0.448 ' HG3' ' N ' ' A' ' 924' ' ' SER . 5.7 ptp -68.7 -38.43 80.28 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.508 1.13 . . . . 74.5 110.973 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 924' ' ' SER . . . . . 0.448 ' N ' ' HG3' ' A' ' 923' ' ' MET . 12.9 t -96.62 171.98 8.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 71.11 109.975 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 24.1 ttpt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 71.21 109.287 -179.993 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 9.2 m-20 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.286 -0.635 . . . . 74.22 109.286 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 75.1 m -52.54 111.55 0.67 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 70.11 110.022 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 3.4 tp-100 -106.65 20.95 18.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 73.14 110.323 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -147.01 115.95 6.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.135 . . . . 75.51 110.309 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . 0.405 ' HB3' ' NZ ' ' A' ' 796' ' ' LYS . 0.2 OUTLIER -135.98 155.46 77.73 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 71.23 109.281 -179.951 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 159.46 41.31 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.469 1.773 . . . . 70.5 110.998 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -126.53 163.82 38.25 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 64.33 109.284 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -176.66 2.99 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.474 1.776 . . . . 75.43 111.015 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . . . . . . . . . 1.5 p -55.83 130.25 72.23 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 64.31 109.324 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -85.59 0.0 OUTLIER 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.514 1.797 . . . . 64.02 110.983 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . 0.463 ' HB2' ' CB ' ' A' ' 898' ' ' ALA . 1.7 t0 176.24 -163.09 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 73.32 109.313 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . 0.474 ' CG ' ' HB3' ' A' ' 805' ' ' ASN . 1.4 ptpp? -65.16 -178.41 0.47 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 75.11 109.312 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 60.3 mm-40 -90.56 37.81 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 64.31 110.31 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . 0.596 ' ND2' ' H ' ' A' ' 806' ' ' LYS . 3.1 t-20 -127.49 158.43 37.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 72.02 109.321 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.596 ' H ' ' ND2' ' A' ' 805' ' ' ASN . 25.7 ttpt -155.35 150.44 26.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 73.11 109.292 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . . . . . . . . . 31.4 ttmt -96.83 145.94 25.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 75.22 109.289 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . 0.567 HD22 ' CD1' ' A' ' 892' ' ' PHE . 5.2 mp -122.75 150.45 42.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 75.11 109.306 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . 0.404 ' HB2' ' CG2' ' A' ' 893' ' ' VAL . 4.8 mp -131.66 167.88 18.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.563 1.164 . . . . 74.21 109.258 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.444 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.7 OUTLIER -102.13 107.81 19.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 64.34 108.3 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -41.22 -28.05 0.09 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 75.54 110.295 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.502 ' HG2' ' CG ' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -41.87 -77.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 73.24 109.305 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 49.3 t -120.46 21.67 11.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 73.25 108.365 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.444 ' N ' ' O ' ' A' ' 810' ' ' CYS . 0.0 OUTLIER 50.79 66.48 1.16 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.479 1.112 . . . . 74.22 109.31 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . 0.408 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -128.3 145.4 51.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 1.099 . . . . 53.34 109.316 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . 0.408 ' C ' ' O ' ' A' ' 815' ' ' ALA . 1.2 tm? -40.18 134.69 1.54 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 71.44 109.322 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -119.91 -48.38 2.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.466 1.104 . . . . 74.43 109.298 -179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 9.3 p -175.95 -171.84 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 74.24 108.296 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . 0.432 ' O ' ' CG2' ' A' ' 823' ' ' VAL . 85.6 m-85 -124.79 142.03 51.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 74.12 111.041 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 820' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -61.99 -24.34 66.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.148 . . . . 75.03 110.357 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -66.97 -17.27 64.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 43.52 109.32 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 9.3 m-20 -110.92 -28.27 8.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 73.32 109.325 179.952 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . 0.587 ' CG1' ' CE1' ' A' ' 831' ' ' TYR . 12.5 t -73.12 117.96 17.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 74.12 109.281 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 77.3 mtt180 -135.81 146.26 47.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 74.41 110.31 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . 0.513 HG13 ' CD1' ' A' ' 831' ' ' TYR . 1.9 m -101.91 148.52 7.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 73.01 109.281 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . 0.405 ' CG1' ' HB2' ' A' ' 918' ' ' PHE . 3.5 mt -96.57 88.76 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 74.23 109.287 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 63.73 28.09 14.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 73.21 110.31 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . 0.465 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 14.4 mt-10 61.27 41.56 13.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.088 . . . . 74.13 110.316 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 45.8 t -113.52 -38.52 4.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 75.22 108.336 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.562 ' CD2' HG21 ' A' ' 886' ' ' VAL . 35.7 m80 -140.37 163.19 33.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 74.31 109.568 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . 0.597 ' OH ' ' CE2' ' A' ' 913' ' ' PHE . 0.2 OUTLIER -127.19 105.31 8.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 75.43 111.016 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 832' ' ' THR . . . . . 0.508 ' CG2' ' CE1' ' A' ' 918' ' ' PHE . 12.6 t -128.66 -174.15 3.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 74.14 110.38 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . 0.558 ' HB ' ' CE2' ' A' ' 838' ' ' PHE . 12.8 t -138.16 152.05 25.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 74.33 109.239 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.548 HD23 ' CE1' ' A' ' 918' ' ' PHE . 1.5 mp -115.39 163.56 15.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 72.35 109.269 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 103.47 126.97 5.96 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.5 1.125 . . . . 71.33 111.019 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 15.5 t0 -52.49 -36.9 56.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 0.757 . . . . 71.53 109.267 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -48.66 -38.78 22.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.486 1.116 . . . . 73.54 109.287 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . 0.558 ' CE2' ' HB ' ' A' ' 833' ' ' VAL . 11.9 t80 -85.04 -22.91 28.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.11 . . . . 75.54 110.987 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . 0.41 ' NZ ' ' HB3' ' A' ' 839' ' ' LYS . 3.9 mtmp? -70.71 -28.24 64.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 74.02 109.276 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 19.2 pt-20 -95.12 -7.63 38.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.144 . . . . 74.23 110.265 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 7.6 m -80.91 -23.55 38.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 74.52 108.295 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.458 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.8 OUTLIER -122.13 -170.18 2.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 71.24 111.063 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.458 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 12.2 m -153.66 171.53 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 74.33 109.288 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 54.2 p -149.01 131.34 15.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.138 . . . . 74.12 110.004 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 8.1 mmm180 -120.0 146.57 42.45 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 72.22 110.329 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -162.57 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.514 1.797 . . . . 75.25 111.022 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . . . . . . . . . 18.2 m-70 74.09 75.49 0.21 Allowed Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.142 . . . . 74.42 109.6 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 160.3 40.36 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.527 1.804 . . . . 74.31 111.078 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . 0.473 ' CG ' ' HD2' ' A' ' 850' ' ' PRO . 6.6 ttpp -133.25 144.53 52.87 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 71.21 109.299 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . 0.473 ' HD2' ' CG ' ' A' ' 849' ' ' LYS . 18.3 Cg_endo -74.95 57.09 4.42 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.494 1.786 . . . . 74.02 111.001 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 25.4 mmtm -150.34 172.24 15.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 74.41 109.261 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 8.3 mm-40 54.46 50.52 15.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 72.43 110.277 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 93.3 m-85 -65.67 115.97 6.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.427 1.079 . . . . 75.12 110.997 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 95.7 p -110.43 173.8 6.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 63.53 110.002 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 41.4 m -39.36 -59.64 1.04 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 74.44 110.034 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . 0.739 ' CZ ' ' CG ' ' A' ' 879' ' ' TYR . 6.3 m-85 -84.63 -174.91 5.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 71.22 111.025 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -101.46 97.31 7.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 73.24 110.326 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.23 126.0 30.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 71.23 109.31 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 39.4 mmm-85 -122.94 19.81 10.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 75.23 110.282 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -173.63 155.81 2.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 72.42 109.265 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . 0.418 ' N ' ' HD3' ' A' ' 861' ' ' LYS . 1.8 mppt? -106.3 163.94 12.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 74.45 109.313 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.465 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.3 pp -129.52 146.83 33.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 75.33 109.314 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 23.6 m-85 -147.08 167.81 23.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 74.23 111.0 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . 0.427 ' HB3' ' CZ2' ' A' ' 873' ' ' TRP . 16.2 p -67.57 141.61 56.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 74.43 108.289 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . 0.416 ' CA ' HG11 ' A' ' 843' ' ' VAL . . . -78.24 -14.1 59.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 71.21 109.288 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 867' ' ' GLN . 24.5 mmt-85 -62.09 166.53 4.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 74.24 110.287 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . 0.405 ' C ' ' O ' ' A' ' 866' ' ' ARG . 0.0 OUTLIER -38.06 -46.6 1.03 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 73.43 110.35 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . 0.458 ' HB3' ' CG ' ' A' ' 871' ' ' HIS . 14.0 m120 -52.52 122.77 9.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 74.45 109.294 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 5.0 t -107.77 -24.66 11.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 62.53 108.337 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 29.1 p -95.27 34.66 1.39 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 73.01 110.001 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . 0.502 ' CG ' ' HG2' ' A' ' 812' ' ' LYS . 1.0 OUTLIER -119.63 97.9 5.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.494 1.121 . . . . 71.35 109.604 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -103.65 129.93 51.03 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 74.11 109.301 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.442 ' NE1' ' SG ' ' A' ' 810' ' ' CYS . 20.3 m0 -94.62 -52.42 4.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 73.54 107.991 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -146.17 -140.18 3.44 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.522 1.139 . . . . 75.41 110.993 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . 0.456 ' CD1' HG13 ' A' ' 886' ' ' VAL . 1.5 pp -137.18 176.46 7.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.454 0.738 . . . . 74.2 109.316 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.465 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.4 t60 -111.24 123.36 50.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.12 . . . . 74.53 109.592 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . 0.512 ' CG1' ' CG1' ' A' ' 886' ' ' VAL . 1.0 OUTLIER -132.28 163.92 36.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 70.25 109.292 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . 0.465 ' HD2' ' CB ' ' A' ' 883' ' ' GLU . 5.4 tttt -156.36 144.52 19.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 73.53 109.289 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.739 ' CG ' ' CZ ' ' A' ' 856' ' ' PHE . 0.5 OUTLIER -146.09 164.52 31.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 75.14 110.975 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . 0.427 ' O ' ' C ' ' A' ' 881' ' ' THR . 9.4 mptt -39.18 -64.1 0.49 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 75.51 109.315 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 881' ' ' THR . . . . . 0.506 ' HB ' ' CD2' ' A' ' 879' ' ' TYR . 1.4 m -36.82 -74.44 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 72.54 110.427 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . . . . . . . . . 30.2 m-85 -141.23 168.06 20.68 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 74.42 110.988 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . 0.508 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 4.9 pt-20 -125.27 104.05 8.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 64.24 110.301 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . 0.562 HG12 ' CE2' ' A' ' 918' ' ' PHE . 0.3 OUTLIER -159.38 162.52 25.48 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 72.41 109.351 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 147.35 33.85 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.447 1.762 . . . . 72.04 111.019 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . 0.562 HG21 ' CD2' ' A' ' 830' ' ' HIS . 0.2 OUTLIER -113.98 133.41 60.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 72.21 109.238 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . 0.457 HG22 ' CB ' ' A' ' 891' ' ' SER . 1.2 mt -119.06 -176.38 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 74.42 109.276 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . 0.441 ' CG ' ' OG ' ' A' ' 891' ' ' SER . 9.9 ptpt -120.88 -174.78 2.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 73.31 109.311 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -86.66 -31.74 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 74.21 109.322 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -92.85 26.0 2.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 74.42 110.306 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 891' ' ' SER . . . . . 0.457 ' CB ' HG22 ' A' ' 887' ' ' ILE . 1.0 OUTLIER -92.91 -34.52 13.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.462 1.101 . . . . 72.03 110.03 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . 0.567 ' CD1' HD22 ' A' ' 808' ' ' LEU . 0.6 OUTLIER -144.21 165.75 26.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 74.52 111.015 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . 0.404 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.2 m -97.15 164.77 2.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 73.12 109.306 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -122.12 110.31 26.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 74.4 109.247 -179.949 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 61.8 tt0 -110.5 97.16 6.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 74.53 110.312 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -48.33 140.2 7.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 74.43 109.292 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . 0.449 ' CD1' ' HA ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -88.69 -8.93 10.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 73.04 109.266 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . 0.463 ' CB ' ' HB2' ' A' ' 802' ' ' ASP . . . -91.73 -11.69 36.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 73.25 109.276 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 2.4 p -135.8 -47.16 0.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.586 1.179 . . . . 64.32 110.406 179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.459 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 94.46 18.96 33.94 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.467 1.104 . . . . 44.21 111.001 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 4.7 t -90.48 114.94 28.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.517 0.775 . . . . 75.51 109.292 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . 0.417 HE22 ' NZ ' ' A' ' 814' ' ' LYS . 0.7 OUTLIER -90.04 147.74 23.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 74.5 110.28 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.4 m -152.97 148.57 27.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 72.33 110.399 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -137.48 116.74 12.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 75.34 109.245 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . 0.568 ' CD1' ' HB3' ' A' ' 910' ' ' ASP . 5.0 m-85 -100.45 169.08 9.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 75.53 111.022 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 36.9 m -112.3 -17.96 12.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 73.21 109.993 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -111.18 155.17 23.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 74.1 109.313 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.588 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 5.8 m95 -78.98 -21.67 46.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.125 . . . . 74.13 107.979 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.08 -17.42 64.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 73.34 109.273 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . 0.568 ' HB3' ' CD1' ' A' ' 905' ' ' TYR . 12.1 m-20 -82.76 -11.44 58.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 73.32 109.303 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . 0.588 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -62.6 157.06 21.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 75.45 111.017 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 5.0 m-70 -132.08 43.14 3.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 74.52 109.585 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . 0.597 ' CE2' ' OH ' ' A' ' 831' ' ' TYR . 2.7 m-85 -120.63 -161.46 0.89 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 75.45 111.02 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -152.89 165.48 35.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.453 1.096 . . . . 64.35 110.319 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . 0.465 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 0.0 OUTLIER -69.84 127.04 31.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 64.32 109.349 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.466 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 14.1 mt -133.44 142.3 43.6 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.15 . . . . 70.0 109.263 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.466 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.4 Cg_endo -75.0 116.27 4.54 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.508 1.794 . . . . 75.31 110.984 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.562 ' CE2' HG12 ' A' ' 884' ' ' ILE . 7.4 t80 -55.99 104.92 0.15 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 72.42 110.954 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -73.83 122.08 86.71 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 73.54 109.278 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -15.07 20.99 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.454 1.765 . . . . 74.33 110.99 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -69.2 -27.19 65.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 74.52 109.291 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . 0.431 ' HB2' ' CD2' ' A' ' 834' ' ' LEU . 2.3 mt-10 -82.99 -49.71 9.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 70.33 110.307 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 923' ' ' MET . . . . . . . . . . . . . 3.1 ttm -40.73 -46.58 2.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 74.31 110.971 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 8.3 t -151.0 176.33 11.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 74.02 109.975 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 1.6 ttpm? . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.113 . . . . 73.31 109.337 179.97 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.33 -0.619 . . . . 63.31 109.33 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 43.0 m -106.72 -23.76 12.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 64.24 110.038 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 26.5 mt-30 72.8 36.12 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 74.41 110.313 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 32.6 tt0 -92.72 144.78 24.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 74.15 110.275 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -129.58 159.99 66.78 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 70.43 109.309 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 170.96 19.27 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.539 1.81 . . . . 72.35 110.984 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.5 163.39 40.92 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.105 . . . . 74.52 109.279 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -178.03 3.89 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.504 1.792 . . . . 75.45 110.934 -179.942 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . 0.439 ' CG2' ' HA ' ' A' ' 898' ' ' ALA . 2.7 t -96.27 137.01 21.67 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 71.2 109.256 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . 0.427 ' CD ' HG23 ' A' ' 897' ' ' ILE . 18.4 Cg_endo -74.98 -85.76 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.481 1.78 . . . . 75.12 110.979 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 5.3 m-20 -83.98 -177.58 6.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 73.15 109.323 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -121.44 142.07 50.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.449 1.093 . . . . 73.44 109.309 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 58.43 33.35 23.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 73.14 110.282 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . 0.46 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.3 t-20 -127.27 146.68 50.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 63.44 109.331 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.481 ' NZ ' ' HD1' ' A' ' 912' ' ' HIS . 16.7 ttpt -126.49 151.83 47.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 74.5 109.288 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 895' ' ' GLU . 22.8 ttmt -96.5 159.21 15.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.15 . . . . 75.32 109.348 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . . . . . . . . . 5.3 mp -129.35 146.96 51.14 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 73.04 109.284 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . 0.442 ' HB2' ' CG2' ' A' ' 893' ' ' VAL . 5.9 mp -127.41 163.29 24.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 65.45 109.301 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.592 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 1.6 t -102.87 112.17 24.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 54.4 108.295 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 28.5 ttt-85 -43.74 -26.49 0.25 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 74.14 110.307 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.513 ' HD2' ' CG ' ' A' ' 871' ' ' HIS . 0.1 OUTLIER -40.85 -74.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 72.3 109.271 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 19.7 p -123.7 21.06 9.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 74.43 108.286 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.409 ' N ' ' O ' ' A' ' 810' ' ' CYS . 2.7 mmmm 51.7 65.42 1.5 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.527 1.142 . . . . 73.43 109.307 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . 0.406 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -131.64 146.0 51.96 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.464 1.103 . . . . 74.24 109.345 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . 0.428 ' C ' ' CD1' ' A' ' 816' ' ' LEU . 1.4 tm? -40.0 137.58 0.94 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 71.14 109.293 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -123.06 -44.3 2.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 72.13 109.277 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -174.98 -173.99 0.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 54.52 108.303 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 49.6 m-85 -123.19 157.61 32.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 75.14 110.978 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 820' ' ' THR . . . . . 0.453 ' HA ' ' CG1' ' A' ' 823' ' ' VAL . 0.6 OUTLIER -79.56 -12.94 59.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 71.53 110.395 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -76.85 -7.95 56.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 75.21 109.296 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 66.0 m-20 -123.82 -0.86 8.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 73.4 109.315 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . 0.467 ' CG2' HG11 ' A' ' 833' ' ' VAL . 1.0 OUTLIER -92.04 122.1 43.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.148 . . . . 75.54 109.282 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . 0.451 ' HD3' ' CG2' ' A' ' 916' ' ' ILE . 29.6 mtt180 -140.39 117.5 11.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 75.41 110.337 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . 0.614 ' CG1' ' CD1' ' A' ' 831' ' ' TYR . 5.7 m -78.88 142.34 14.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 70.22 109.324 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . 0.487 ' HB ' ' CD2' ' A' ' 830' ' ' HIS . 3.4 mt -85.56 83.19 2.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 75.01 109.298 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 16.6 mt-10 73.23 19.66 3.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.558 1.162 . . . . 73.55 110.349 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . 0.468 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 18.1 mt-10 66.08 33.65 7.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 71.13 110.279 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . 0.565 ' HB3' ' CD2' ' A' ' 830' ' ' HIS . 43.5 t -109.38 -27.56 9.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 74.44 108.31 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.602 ' N ' ' CD2' ' A' ' 830' ' ' HIS . 0.0 OUTLIER -143.59 164.35 30.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 62.32 109.615 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . 0.614 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 8.5 m-85 -118.91 104.85 10.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 75.03 110.997 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 9.8 p -135.42 164.75 27.06 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.495 1.122 . . . . 74.33 110.422 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . 0.467 HG11 ' CG2' ' A' ' 823' ' ' VAL . 1.0 OUTLIER -135.26 165.93 29.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.45 1.094 . . . . 74.13 109.275 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.57 HD22 ' CE1' ' A' ' 918' ' ' PHE . 0.3 OUTLIER -121.83 168.58 11.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 74.53 109.313 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . 0.598 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 102.54 145.45 15.86 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.473 1.108 . . . . 71.45 111.002 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 8.0 p-10 -80.22 -11.77 59.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.446 0.733 . . . . 73.05 109.311 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . 0.422 ' O ' ' CG ' ' A' ' 840' ' ' GLU . . . -57.49 -41.01 79.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 61.11 109.314 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . 0.598 ' CD2' ' O ' ' A' ' 835' ' ' GLY . 0.6 OUTLIER -86.47 -22.57 26.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 71.22 111.013 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . 0.571 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 21.3 mtmt -59.89 -23.94 63.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 64.52 109.267 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . 0.422 ' CG ' ' O ' ' A' ' 837' ' ' ALA . 9.3 pt-20 -91.77 -12.05 34.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 72.33 110.298 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 79.3 m -88.51 -20.57 24.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 74.44 108.281 -179.937 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.571 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.1 OUTLIER -124.46 -172.77 2.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 64.31 111.017 179.949 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.485 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 7.8 m -152.23 167.18 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 64.21 109.296 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -135.29 116.2 14.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 73.51 110.022 -179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . 0.507 ' HG2' ' CD1' ' A' ' 863' ' ' PHE . 6.2 mmm-85 -126.55 101.79 26.95 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 75.43 110.294 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . 0.402 ' O ' ' C ' ' A' ' 847' ' ' HIS . 18.2 Cg_endo -75.04 -34.28 3.91 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.482 1.78 . . . . 64.43 110.979 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . 0.555 ' CB ' ' HD3' ' A' ' 848' ' ' PRO . 0.6 OUTLIER -39.46 -61.85 0.93 Allowed Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.453 1.095 . . . . 74.32 109.585 179.944 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . 0.555 ' HD3' ' CB ' ' A' ' 847' ' ' HIS . 18.3 Cg_endo -75.01 142.25 27.59 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.546 1.814 . . . . 64.23 110.997 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 33.9 mtmt -140.76 107.84 6.45 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 73.44 109.329 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . 0.429 ' CD ' ' HG2' ' A' ' 861' ' ' LYS . 18.3 Cg_endo -75.0 -162.34 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.468 1.773 . . . . 64.43 110.989 -179.929 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -119.45 165.35 14.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.142 . . . . 75.12 109.317 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 35.2 tp60 73.15 63.75 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 74.22 110.289 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . 0.433 ' CB ' ' HE2' ' A' ' 858' ' ' LYS . 5.0 p90 -69.07 -176.31 0.86 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 75.23 111.031 179.95 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 3.8 t -117.61 -174.53 2.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 71.41 110.006 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -83.89 70.54 10.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 74.12 109.998 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . 0.674 ' CZ ' ' CE2' ' A' ' 879' ' ' TYR . 0.3 OUTLIER -174.12 -174.63 0.92 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 71.31 110.992 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -104.45 94.84 5.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 71.33 110.326 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . 0.433 ' HE2' ' CB ' ' A' ' 853' ' ' PHE . 9.1 mtmt -77.18 101.49 6.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 74.44 109.29 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 14.7 ttt180 -96.58 1.99 51.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 63.31 110.285 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -178.93 143.44 0.22 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 74.23 109.295 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . 0.456 ' HG3' ' CG2' ' A' ' 875' ' ' ILE . 0.0 OUTLIER -97.99 160.95 13.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 74.32 109.315 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.557 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.1 pp -125.47 152.27 32.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 74.13 109.281 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . 0.557 ' CD1' ' C ' ' A' ' 862' ' ' ILE . 1.6 m-85 -150.63 177.1 10.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 74.34 110.969 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 14.1 p -73.71 127.32 32.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 71.3 108.289 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . 0.424 ' CB ' HG11 ' A' ' 843' ' ' VAL . . . -67.77 -13.09 61.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.087 . . . . 71.45 109.316 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -62.37 -175.44 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 75.14 110.303 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 14.2 tp60 -55.71 -51.97 65.5 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 72.33 110.282 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 3.5 m-20 -42.68 119.85 1.56 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.497 1.123 . . . . 62.03 109.291 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 3.6 t -108.37 -21.46 12.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 72.41 108.307 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 16.1 p -96.9 34.51 1.7 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 74.43 110.028 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . 0.513 ' CG ' ' HD2' ' A' ' 812' ' ' LYS . 63.1 t60 -125.89 111.92 15.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 75.14 109.621 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 8.0 p-10 -100.86 117.46 34.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.142 . . . . 75.4 109.35 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.592 ' CZ2' ' SG ' ' A' ' 810' ' ' CYS . 24.1 m0 -75.15 -58.33 3.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 75.14 108.001 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -153.25 -134.89 2.07 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.511 1.132 . . . . 74.01 111.006 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . 0.456 ' CG2' ' HG3' ' A' ' 861' ' ' LYS . 1.5 pp -149.69 156.69 6.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.496 0.762 . . . . 73.2 109.269 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.462 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 5.9 t-80 -106.94 107.76 18.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 74.44 109.579 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . . . . . . . . . 19.0 m -103.6 -170.67 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 71.43 109.306 179.979 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 10.5 tmtt? -145.59 129.22 17.1 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 71.32 109.312 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.674 ' CE2' ' CZ ' ' A' ' 856' ' ' PHE . 6.9 m-85 -101.64 165.19 11.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 71.2 111.036 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 2.3 mptp? -74.3 -1.69 21.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 74.3 109.293 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -109.39 -49.27 3.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 71.31 110.391 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . 0.604 ' CD1' ' CE ' ' A' ' 923' ' ' MET . 6.0 m-85 -151.47 174.2 13.67 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.53 1.144 . . . . 73.22 110.966 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -121.95 113.72 19.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 71.54 110.261 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . 0.56 HG12 ' CZ ' ' A' ' 918' ' ' PHE . 0.8 OUTLIER -156.45 160.87 30.46 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.47 1.106 . . . . 75.03 109.273 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . 0.429 ' HD3' ' NE2' ' A' ' 876' ' ' HIS . 18.2 Cg_endo -75.0 164.55 33.13 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.521 1.801 . . . . 75.12 111.002 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . . . . . . . . . 16.0 t -134.4 135.1 54.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.087 . . . . 72.14 109.272 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . 0.416 HG23 ' CE2' ' A' ' 892' ' ' PHE . 2.7 mm -123.89 179.83 2.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 73.1 109.339 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -109.24 -170.61 1.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 65.25 109.294 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -96.69 -30.45 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 75.23 109.319 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -93.26 6.22 48.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 71.43 110.284 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 41.2 t -72.25 -36.62 69.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 75.31 110.032 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . 0.416 ' CE2' HG23 ' A' ' 887' ' ' ILE . 0.6 OUTLIER -141.96 169.05 18.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 73.25 111.011 179.928 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . 0.442 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.2 m -95.56 164.67 2.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 75.31 109.299 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . 0.504 ' CG1' ' O ' ' A' ' 894' ' ' VAL . 1.2 p -120.9 111.49 31.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 74.31 109.298 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . 0.434 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.9 tt0 -110.98 119.74 40.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 70.44 110.283 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -75.95 141.41 42.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.11 . . . . 70.54 109.289 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . 0.427 HG23 ' CD ' ' A' ' 801' ' ' PRO . 0.5 OUTLIER -89.29 -6.62 10.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 71.21 109.334 179.969 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . 0.439 ' HA ' ' CG2' ' A' ' 800' ' ' VAL . . . -98.53 -25.22 14.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 75.21 109.338 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 899' ' ' THR . . . . . 0.481 ' OG1' ' CG1' ' A' ' 901' ' ' VAL . 15.3 p -114.71 -29.19 6.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 71.32 110.355 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . . . . . . . . . . . 68.85 27.29 74.0 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.483 1.115 . . . . 65.52 111.0 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . 0.481 ' CG1' ' OG1' ' A' ' 899' ' ' THR . 6.1 p -111.6 126.23 68.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.445 0.732 . . . . 75.22 109.294 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 9.1 pt20 -96.93 149.59 21.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 74.31 110.305 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.3 m -153.87 141.9 20.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 65.34 110.411 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -121.32 129.6 53.19 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 64.21 109.294 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . 0.432 ' HB3' ' CB ' ' A' ' 910' ' ' ASP . 7.1 m-85 -104.82 -170.98 1.84 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 75.54 111.021 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 11.9 t -127.74 -53.11 1.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.455 1.097 . . . . 75.33 109.978 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.7 159.76 15.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 73.14 109.329 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.597 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 49.5 m0 -72.07 -27.44 62.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 74.14 108.003 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 4.9 ptpt -69.37 -16.05 63.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 75.04 109.28 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . 0.432 ' CB ' ' HB3' ' A' ' 905' ' ' TYR . 1.7 m-20 -86.29 -9.72 55.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 75.01 109.247 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -62.42 156.89 21.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.437 1.086 . . . . 72.41 110.979 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . 0.485 ' CG ' ' O ' ' A' ' 912' ' ' HIS . 43.1 t-80 -121.24 25.17 9.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 74.32 109.581 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 33.0 m-85 -99.86 -169.24 1.71 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.103 . . . . 74.45 111.026 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -135.73 164.51 27.72 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 64.54 110.309 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . 0.468 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 3.3 ptpp? -81.06 126.71 31.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 75.22 109.295 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.451 ' CG2' ' HD3' ' A' ' 824' ' ' ARG . 20.9 mt -135.73 134.78 20.99 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.123 . . . . 62.03 109.343 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.417 ' HD3' ' HA ' ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.02 113.92 3.91 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.55 1.816 . . . . 71.14 110.995 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.57 ' CE1' HD22 ' A' ' 834' ' ' LEU . 11.2 t80 -41.92 100.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.429 1.081 . . . . 75.41 111.008 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 9.8 m-20 -75.53 128.3 84.31 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 65.43 109.262 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . 0.523 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -74.99 -18.29 18.87 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.484 1.781 . . . . 75.45 111.011 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -64.37 -25.02 67.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 74.2 109.287 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . 0.463 ' HB2' ' CD2' ' A' ' 834' ' ' LEU . 2.2 mt-10 -82.84 -32.04 27.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 72.22 110.27 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 923' ' ' MET . . . . . 0.604 ' CE ' ' CD1' ' A' ' 882' ' ' PHE . 18.5 tpp -57.93 -63.0 1.41 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.147 . . . . 74.52 111.014 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.2 m -144.4 159.21 43.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 74.32 109.958 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 21.2 ttpp . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.105 . . . . 73.32 109.289 179.999 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 15.3 p-10 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.271 -0.641 . . . . 74.11 109.271 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 4.8 m -84.38 166.5 17.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 72.3 109.938 -179.929 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 1.7 mp0 -122.29 25.76 8.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 73.34 110.36 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 20.6 pt-20 -62.05 170.03 2.38 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 72.14 110.285 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 29.9 mmtm -107.87 154.82 40.8 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 71.12 109.267 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 177.75 8.17 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.492 1.785 . . . . 74.43 111.004 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 20.4 mtmm -96.59 163.65 19.96 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 75.13 109.328 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 134.41 17.71 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.46 1.769 . . . . 74.44 111.001 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . 0.476 ' CG1' ' HD2' ' A' ' 801' ' ' PRO . 77.5 t -128.72 142.91 46.55 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 64.01 109.322 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . 0.476 ' HD2' ' CG1' ' A' ' 800' ' ' VAL . 18.3 Cg_endo -74.94 -89.7 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.47 1.774 . . . . 75.51 111.0 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 4.8 t0 -143.44 -172.29 3.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.132 . . . . 64.13 109.33 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 9.5 pttp -137.22 -179.58 5.8 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.508 1.13 . . . . 73.44 109.333 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -133.81 -52.71 0.86 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.11 . . . . 74.23 110.31 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . 0.497 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 1.4 t-20 -126.93 150.49 49.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 75.11 109.293 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.542 ' CE ' ' NE2' ' A' ' 912' ' ' HIS . 12.4 ttpt -124.98 151.37 45.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 72.43 109.342 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.468 ' CG ' ' N ' ' A' ' 808' ' ' LEU . 20.3 ttpt -96.74 163.08 13.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 73.31 109.294 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . 0.468 ' N ' ' CG ' ' A' ' 807' ' ' LYS . 6.5 mp -129.41 153.1 48.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 74.1 109.268 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 2.9 mp -129.95 164.36 24.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 73.23 109.338 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.403 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.7 t -100.75 107.56 19.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 75.32 108.267 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 57.0 ttt180 -42.15 -27.57 0.14 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 74.34 110.3 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.496 ' HG3' ' CG ' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -40.4 -74.61 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 75.23 109.256 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 2.3 t -125.04 22.62 7.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 53.41 108.324 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.403 ' N ' ' O ' ' A' ' 810' ' ' CYS . 0.9 OUTLIER 51.03 69.19 0.68 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 74.13 109.258 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . 0.402 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -132.02 144.37 50.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 75.43 109.251 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . 0.402 ' C ' ' O ' ' A' ' 815' ' ' ALA . 1.3 tm? -40.12 127.89 2.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 63.22 109.281 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -113.14 -49.17 2.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 73.12 109.287 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.4 p -176.29 -175.58 0.7 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 75.42 108.295 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 96.4 m-85 -123.22 146.2 48.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 75.02 110.956 -179.947 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 820' ' ' THR . . . . . 0.517 ' OG1' ' CZ ' ' A' ' 913' ' ' PHE . 0.7 OUTLIER -72.59 -4.13 28.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 72.33 110.415 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . 0.422 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -71.19 -20.94 62.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 72.1 109.336 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . 0.606 ' CG ' ' CZ ' ' A' ' 838' ' ' PHE . 0.9 OUTLIER -111.0 -24.73 10.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 62.22 109.293 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . . . . . . . . . 12.4 t -72.74 113.67 10.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 72.45 109.287 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . 0.442 ' NH1' ' OE2' ' A' ' 922' ' ' GLU . 0.2 OUTLIER -129.94 123.57 31.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 74.35 110.251 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . 0.555 HG11 ' CD1' ' A' ' 831' ' ' TYR . 3.8 m -75.91 142.46 14.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.135 . . . . 75.2 109.307 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . 0.57 HG21 ' CE2' ' A' ' 879' ' ' TYR . 3.7 mt -92.64 82.79 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 74.24 109.315 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 36.3 mm-40 67.76 38.25 2.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 75.52 110.303 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 50.65 42.76 27.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 74.32 110.345 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 12.5 m -115.09 -39.37 3.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 75.44 108.309 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . . . . . . . . . 5.4 m80 -161.47 147.83 14.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 75.33 109.626 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . 0.555 ' CD1' HG11 ' A' ' 825' ' ' VAL . 21.3 m-85 -87.85 142.83 27.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 73.01 111.025 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 832' ' ' THR . . . . . 0.496 ' CG2' ' O ' ' A' ' 831' ' ' TYR . 23.3 p -156.96 126.23 6.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 52.53 110.388 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . 0.582 HG21 ' CD2' ' A' ' 838' ' ' PHE . 0.2 OUTLIER -111.34 157.45 12.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 75.1 109.334 179.962 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.58 ' CD2' ' N ' ' A' ' 834' ' ' LEU . 0.2 OUTLIER -140.27 167.49 22.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 72.1 109.315 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 133.15 126.82 2.73 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.536 1.148 . . . . 75.03 111.038 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -55.86 -30.28 61.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 0.763 . . . . 71.23 109.312 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -66.67 -28.33 68.37 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.12 . . . . 55.2 109.279 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . 0.606 ' CZ ' ' CG ' ' A' ' 822' ' ' ASP . 6.2 m-85 -86.51 -22.84 26.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 74.2 111.01 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . 0.429 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 63.9 mttm -61.87 -29.18 70.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 73.3 109.281 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 1.5 pt-20 -95.8 -7.77 36.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.43 1.081 . . . . 71.52 110.292 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 96.0 m -87.62 -10.11 52.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 71.41 108.309 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.465 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.2 OUTLIER -137.12 -171.66 3.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 74.4 110.987 -179.939 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.465 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 19.2 m -142.92 168.83 13.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 75.45 109.296 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 844' ' ' SER . . . . . 0.492 ' O ' ' CZ ' ' A' ' 845' ' ' ARG . 60.0 p -133.89 120.36 20.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 75.05 109.959 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . 0.566 ' HG3' ' CE1' ' A' ' 863' ' ' PHE . 1.4 mmp_? -105.79 133.42 20.2 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.128 . . . . 74.11 110.312 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . 0.481 ' O ' ' C ' ' A' ' 847' ' ' HIS . 18.2 Cg_endo -74.98 -92.41 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.494 1.787 . . . . 63.14 110.966 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . 0.61 ' O ' ' CD2' ' A' ' 847' ' ' HIS . 28.9 p-80 33.19 89.26 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 74.21 109.616 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 130.12 13.0 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.5 1.79 . . . . 74.24 111.018 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . 0.461 ' CG ' ' HD2' ' A' ' 850' ' ' PRO . 1.1 ttpm? -141.36 144.87 35.72 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 73.41 109.297 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . 0.461 ' HD2' ' CG ' ' A' ' 849' ' ' LYS . 18.3 Cg_endo -75.01 -89.99 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.526 1.803 . . . . 74.22 111.003 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 14.1 mmmt 39.85 43.78 1.26 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 75.4 109.299 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 14.1 pt20 -59.14 135.22 57.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.117 . . . . 74.25 110.312 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 2.8 t80 -141.65 -174.3 4.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 74.24 111.011 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 6.6 m -63.04 -21.89 66.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 74.04 109.986 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 44.4 t -53.43 -172.22 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 64.33 109.993 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -82.99 -175.1 5.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.451 1.094 . . . . 75.21 111.028 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -90.02 94.73 9.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 72.14 110.25 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 12.2 pttm -98.86 124.58 43.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.147 . . . . 75.21 109.327 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 1.5 mpt_? -116.0 -0.79 12.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 61.32 110.283 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . 0.504 ' O ' ' CB ' ' A' ' 876' ' ' HIS . . . -164.1 121.33 1.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 63.1 109.241 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . 0.572 ' HD3' ' CE1' ' A' ' 847' ' ' HIS . 9.4 mptt -76.5 176.51 8.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 72.55 109.299 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.576 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.6 pp -153.77 148.26 13.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.124 . . . . 73.14 109.247 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . 0.576 ' CD1' ' C ' ' A' ' 862' ' ' ILE . 4.5 m-85 -144.7 177.59 8.59 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.47 1.106 . . . . 74.12 110.997 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 7.3 m -62.09 145.05 54.38 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.115 . . . . 74.14 108.283 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . 0.445 ' HB3' ' CA ' ' A' ' 842' ' ' PHE . . . -92.69 -11.69 33.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 74.02 109.313 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -60.61 -170.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 74.12 110.29 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 49.0 mt-30 -66.47 -9.79 37.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 74.12 110.271 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 11.7 m-80 -98.93 129.59 45.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 72.41 109.275 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 36.4 t -110.36 -34.21 6.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 70.01 108.31 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 2.1 p -59.76 -15.58 21.27 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.435 1.085 . . . . 65.12 110.003 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . 0.496 ' CG ' ' HG3' ' A' ' 812' ' ' LYS . 3.4 m-70 -85.48 102.95 13.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 75.33 109.626 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . 0.483 ' CB ' ' CD2' ' A' ' 863' ' ' PHE . 1.1 p-10 -104.02 133.4 49.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 72.11 109.313 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.447 ' HB2' ' CD1' ' A' ' 862' ' ' ILE . 33.4 m0 -77.91 -62.18 1.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 72.24 108.006 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . 0.505 ' O ' ' CG2' ' A' ' 875' ' ' ILE . . . -164.71 -103.16 0.17 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.448 1.093 . . . . 73.04 110.997 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . 0.505 ' CG2' ' O ' ' A' ' 874' ' ' GLY . 0.7 OUTLIER -163.82 175.92 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.495 0.762 . . . . 75.02 109.244 -180.0 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.504 ' CB ' ' O ' ' A' ' 860' ' ' ALA . 1.8 t60 -111.42 111.42 22.44 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.493 1.12 . . . . 73.42 109.591 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . 0.469 HG22 ' CG2' ' A' ' 886' ' ' VAL . 28.5 m -107.75 -170.23 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 72.04 109.292 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 57.3 tttp -141.58 152.72 44.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 73.54 109.29 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.57 ' CE2' HG21 ' A' ' 826' ' ' ILE . 3.1 t80 -134.72 163.39 29.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 73.41 111.016 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.89 -16.19 27.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 71.12 109.284 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 881' ' ' THR . . . . . 0.586 ' C ' ' CD1' ' A' ' 882' ' ' PHE . 2.3 m -94.73 -67.88 0.83 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.533 1.146 . . . . 75.23 110.399 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . 0.586 ' CD1' ' C ' ' A' ' 881' ' ' THR . 21.1 m-85 -148.37 173.0 13.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 73.03 110.955 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . 0.468 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 10.0 pt-20 -102.49 113.02 26.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 71.25 110.317 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . 0.572 HG22 ' CZ ' ' A' ' 918' ' ' PHE . 0.1 OUTLIER -139.54 160.19 62.51 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.509 1.131 . . . . 73.31 109.296 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.08 135.33 18.79 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.494 1.787 . . . . 72.22 110.992 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . 0.469 ' CG2' HG22 ' A' ' 877' ' ' VAL . 2.7 t -110.86 108.36 25.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.461 1.1 . . . . 74.23 109.334 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . 0.412 ' CG2' ' O ' ' A' ' 873' ' ' TRP . 2.8 mm -104.87 172.52 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.155 . . . . 74.22 109.307 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . 0.492 ' CG ' ' OG ' ' A' ' 891' ' ' SER . 9.2 ptpp? -94.01 -178.5 4.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 75.52 109.282 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . 0.542 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 0.3 OUTLIER -96.28 -26.64 4.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 74.31 109.288 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . 0.416 ' CG ' ' HD3' ' A' ' 888' ' ' LYS . 8.8 pt-20 -95.59 33.86 1.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 73.53 110.319 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 891' ' ' SER . . . . . 0.492 ' OG ' ' CG ' ' A' ' 888' ' ' LYS . 0.6 OUTLIER -100.78 -60.9 1.44 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.448 1.092 . . . . 74.23 110.004 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.1 p90 -117.63 169.75 9.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.142 . . . . 75.33 111.001 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . . . . . . . . . 1.4 m -95.59 169.72 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 71.14 109.277 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . 0.471 HG11 ' CE ' ' A' ' 806' ' ' LYS . 0.3 OUTLIER -124.34 110.45 25.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 65.15 109.319 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . 0.452 ' N ' ' O ' ' A' ' 807' ' ' LYS . 32.3 tt0 -112.82 120.56 41.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.551 1.157 . . . . 74.41 110.357 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.477 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -70.74 141.8 51.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 74.44 109.318 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -88.52 -4.6 10.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 74.3 109.26 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.14 -11.75 22.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 42.52 109.288 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 1.9 p -136.16 -45.27 0.63 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 73.14 110.395 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.477 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 92.83 17.23 45.16 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.464 1.102 . . . . 71.41 110.966 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 6.9 t -87.53 112.7 23.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.503 0.766 . . . . 75.45 109.328 179.964 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -94.91 146.47 24.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 73.44 110.294 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 18.9 m -153.75 157.71 39.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 72.55 110.436 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -132.6 114.7 14.54 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 74.01 109.332 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . 0.591 ' CD2' ' O ' ' A' ' 910' ' ' ASP . 9.6 m-30 -72.2 -169.32 0.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 75.32 110.979 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 45.7 p -121.35 -50.73 2.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 64.44 109.984 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . 0.491 ' HG3' ' CE3' ' A' ' 908' ' ' TRP . 0.0 OUTLIER -124.95 152.76 43.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 74.41 109.269 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.542 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 2.7 m-90 -54.93 -43.37 73.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.11 . . . . 72.04 108.014 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . 0.466 ' CG ' ' HB3' ' A' ' 907' ' ' LYS . 0.2 OUTLIER -43.96 -26.94 0.32 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 64.31 109.286 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . 0.591 ' O ' ' CD2' ' A' ' 905' ' ' TYR . 24.9 t0 -91.33 39.23 0.99 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 70.4 109.296 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . 0.467 ' N ' ' O ' ' A' ' 908' ' ' TRP . 6.8 p90 -82.75 157.22 23.34 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.115 . . . . 74.11 110.973 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . 0.645 ' NE2' ' CE1' ' A' ' 913' ' ' PHE . 0.0 OUTLIER -121.62 9.39 10.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 74.45 109.578 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . 0.645 ' CE1' ' NE2' ' A' ' 912' ' ' HIS . 61.7 m-85 -111.56 -175.08 2.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.46 1.1 . . . . 74.54 111.007 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 7.3 pt-20 -129.7 156.51 44.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 73.45 110.274 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . 0.486 ' CD ' ' O ' ' A' ' 915' ' ' LYS . 0.0 OUTLIER -65.38 120.66 13.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.532 1.145 . . . . 74.41 109.298 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.405 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 10.3 mt -122.22 140.86 33.26 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 74.21 109.314 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.405 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.4 Cg_endo -74.99 110.73 3.17 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.548 1.815 . . . . 74.33 111.031 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.572 ' CZ ' HG22 ' A' ' 884' ' ' ILE . 2.0 t80 -43.78 116.05 0.91 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 73.41 110.988 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -93.82 128.95 39.62 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 71.0 109.293 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . 0.573 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.2 Cg_endo -74.99 -10.51 21.26 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.49 1.784 . . . . 72.22 110.963 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -71.8 -29.5 64.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 54.43 109.305 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . 0.473 ' HB2' ' CD1' ' A' ' 834' ' ' LEU . 3.5 mt-10 -79.28 -22.36 44.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.113 . . . . 74.41 110.283 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 923' ' ' MET . . . . . 0.444 ' HB2' ' CD1' ' A' ' 834' ' ' LEU . 6.0 ttp -102.3 -67.41 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 74.33 111.013 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 924' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 920' ' ' PRO . 3.8 m -39.13 153.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 74.01 110.025 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 19.5 ttmm . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 70.41 109.276 -179.999 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 24.3 t0 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.272 -0.64 . . . . 71.05 109.272 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 7.7 t -162.5 170.99 17.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.454 1.096 . . . . 75.01 110.046 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 10.0 mt-30 67.7 26.2 7.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 74.34 110.283 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -105.27 98.31 8.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 74.11 110.291 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.8 156.56 0.3 Allowed Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 74.31 109.299 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 176.76 9.47 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.481 1.78 . . . . 75.24 111.034 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 1.2 mppt? -125.2 153.7 71.76 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.444 1.09 . . . . 72.1 109.311 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 141.83 27.15 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.518 1.799 . . . . 72.44 110.989 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . . . . . . . . . 2.7 t -108.5 135.95 19.96 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 74.51 109.282 179.963 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.09 -79.23 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.509 1.794 . . . . 72.41 110.953 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . 0.411 ' O ' ' CB ' ' A' ' 803' ' ' LYS . 0.0 OUTLIER -122.71 155.47 36.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 73.24 109.246 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . 0.411 ' CB ' ' O ' ' A' ' 802' ' ' ASP . 4.7 mttt 169.98 141.38 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 75.35 109.292 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -108.36 -37.17 6.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 71.53 110.329 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . 0.477 ' OD1' ' N ' ' A' ' 821' ' ' ALA . 7.7 t30 -58.79 162.93 3.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 75.42 109.304 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.464 ' N ' ' CG ' ' A' ' 805' ' ' ASN . 14.9 ttpt -129.55 149.65 51.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 72.34 109.32 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.423 ' N ' ' HG3' ' A' ' 806' ' ' LYS . 30.9 ttmt -97.1 157.06 16.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 70.24 109.301 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . 0.414 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 5.2 mp -127.96 139.93 52.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 75.44 109.312 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . 0.408 ' HB2' ' CG2' ' A' ' 893' ' ' VAL . 7.4 mp -118.72 167.55 11.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 74.21 109.325 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.437 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.4 t -104.12 113.82 27.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 55.33 108.353 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 73.3 ttt-85 -44.7 -25.97 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 74.24 110.327 -179.952 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -41.9 -74.99 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 74.42 109.307 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 4.0 m -124.46 22.17 8.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 73.44 108.307 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.437 ' N ' ' O ' ' A' ' 810' ' ' CYS . 1.0 OUTLIER 50.63 67.56 0.91 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 71.41 109.297 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -134.72 151.23 50.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.152 . . . . 73.52 109.283 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . . . . . . . . . 1.7 tm? -41.27 134.64 2.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 74.32 109.306 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -125.5 -44.21 1.86 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 71.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . 0.583 ' SG ' ' CD1' ' A' ' 838' ' ' PHE . 1.0 OUTLIER -169.46 -169.64 0.96 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 71.23 108.312 179.957 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 87.9 m-85 -134.42 154.42 51.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 73.32 110.959 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 820' ' ' THR . . . . . 0.453 ' HA ' ' CG1' ' A' ' 823' ' ' VAL . 0.6 OUTLIER -74.79 -15.36 60.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 72.01 110.406 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . 0.477 ' N ' ' OD1' ' A' ' 805' ' ' ASN . . . -79.56 -7.29 58.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 73.24 109.311 179.927 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 1.8 m-20 -127.43 4.71 6.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 54.12 109.278 -179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . 0.496 ' CG1' ' O ' ' A' ' 823' ' ' VAL . 1.4 p -93.33 112.05 25.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 72.3 109.304 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . 0.469 ' HD2' ' CD1' ' A' ' 916' ' ' ILE . 26.3 mmt180 -116.46 118.41 32.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 75.34 110.303 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . 0.49 ' CG1' ' CD1' ' A' ' 831' ' ' TYR . 4.7 m -87.74 135.7 24.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 75.32 109.294 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . 0.422 ' O ' ' CG2' ' A' ' 826' ' ' ILE . 3.2 mt -80.2 83.58 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.125 . . . . 73.11 109.289 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 65.7 27.94 11.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.584 1.178 . . . . 73.31 110.339 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . 0.568 ' HB3' ' CD2' ' A' ' 911' ' ' PHE . 13.6 mt-10 62.97 42.6 7.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 75.25 110.322 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . 0.505 ' SG ' ' CE1' ' A' ' 830' ' ' HIS . 8.6 t -113.35 -38.03 4.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 75.1 108.299 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.505 ' CE1' ' SG ' ' A' ' 829' ' ' CYS . 1.2 m80 -143.77 164.29 30.91 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 63.21 109.587 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . 0.49 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 8.6 m-85 -113.58 114.45 26.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 75.43 110.997 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 832' ' ' THR . . . . . 0.451 ' CG2' ' O ' ' A' ' 824' ' ' ARG . 0.0 OUTLIER -128.34 162.05 27.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 74.12 110.388 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . 0.487 ' HB ' ' CD2' ' A' ' 838' ' ' PHE . 4.6 t -122.14 151.51 25.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 75.22 109.288 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.687 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 13.2 mt -116.99 -176.17 2.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 74.31 109.317 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 79.04 138.89 1.61 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.478 1.111 . . . . 73.5 110.985 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . 0.438 ' O ' ' N ' ' A' ' 839' ' ' LYS . 13.8 t70 -69.05 -29.54 67.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 0.766 . . . . 71.5 109.305 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -49.7 -26.2 3.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 74.42 109.255 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . 0.59 ' CD1' ' O ' ' A' ' 838' ' ' PHE . 0.6 OUTLIER -86.25 -27.77 24.22 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 74.01 111.032 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 836' ' ' ASP . 83.5 mttt -59.64 -29.54 68.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 73.23 109.308 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -84.42 -9.41 58.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 73.4 110.301 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 1.2 t -84.7 -32.77 23.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 63.21 108.312 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.48 ' CD2' ' O ' ' A' ' 843' ' ' VAL . 1.4 p90 -130.22 -170.05 2.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 75.3 110.997 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.48 ' O ' ' CD2' ' A' ' 842' ' ' PHE . 2.5 m -144.42 163.9 13.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.127 . . . . 75.13 109.314 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 10.3 p -131.73 122.3 25.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 74.41 109.988 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . 0.478 ' O ' ' CB ' ' A' ' 860' ' ' ALA . 24.3 mmm-85 -94.17 119.48 66.6 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.509 1.13 . . . . 75.32 110.277 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . 0.524 ' O ' ' CG ' ' A' ' 847' ' ' HIS . 18.4 Cg_endo -75.03 -161.96 0.14 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.516 1.798 . . . . 75.52 110.997 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . 0.524 ' CG ' ' O ' ' A' ' 846' ' ' PRO . 2.7 m170 88.98 152.29 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 74.14 109.572 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 149.62 36.89 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.491 1.785 . . . . 75.11 110.992 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . 0.415 ' HG2' ' NZ ' ' A' ' 861' ' ' LYS . 0.0 OUTLIER -141.26 125.17 10.19 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 75.51 109.299 179.974 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . 0.403 ' O ' ' C ' ' A' ' 851' ' ' LYS . 18.4 Cg_endo -75.02 -89.69 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.503 1.791 . . . . 74.11 111.002 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . 0.459 ' O ' ' CD1' ' A' ' 853' ' ' PHE . 50.9 mmtt 40.33 47.97 2.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 73.34 109.286 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . 0.4 ' C ' ' O ' ' A' ' 851' ' ' LYS . 70.1 mm-40 -38.87 104.9 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 74.05 110.282 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . 0.459 ' CD1' ' O ' ' A' ' 851' ' ' LYS . 2.8 m-30 -117.36 -172.94 2.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 75.33 110.967 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -120.48 -40.29 2.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.559 1.162 . . . . 45.13 109.973 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 89.2 p -45.69 -79.0 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 65.12 109.963 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 7.3 m-85 -141.73 168.33 20.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 75.43 111.019 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -90.1 103.77 16.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 72.31 110.298 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . 0.423 ' HE3' ' CD2' ' A' ' 853' ' ' PHE . 16.7 pttp -105.24 101.98 11.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.107 . . . . 75.23 109.318 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 69.6 mtp180 -105.43 28.59 7.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 70.04 110.333 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . 0.478 ' CB ' ' O ' ' A' ' 845' ' ' ARG . . . -177.89 154.8 0.94 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 74.41 109.278 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . 0.545 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 2.9 mptt -116.7 146.16 42.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.505 1.128 . . . . 74.35 109.328 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.611 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.2 pp -104.64 151.62 7.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 74.22 109.304 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . 0.611 ' CD1' ' C ' ' A' ' 862' ' ' ILE . 18.6 m-85 -150.38 152.54 34.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 72.25 110.989 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . 0.64 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 2.4 m -61.85 138.67 58.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 71.53 108.294 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . 0.442 ' HB1' ' CG1' ' A' ' 843' ' ' VAL . . . -77.33 -11.96 59.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.45 1.094 . . . . 74.54 109.303 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 11.3 mmm180 -61.28 -170.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 74.1 110.288 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 42.1 tt0 -53.83 -27.35 29.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 72.45 110.275 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 8.3 m120 -97.33 100.85 12.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 74.04 109.279 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 4.4 m -109.54 -17.24 13.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 74.13 108.291 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 39.3 m -82.09 5.59 19.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 70.15 109.979 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 23.8 m-70 -114.84 116.35 28.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.091 . . . . 72.23 109.633 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . 0.574 ' HB3' ' CE2' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -102.35 139.68 37.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 64.55 109.277 -179.952 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.64 ' HE1' ' N ' ' A' ' 864' ' ' CYS . 0.0 OUTLIER -119.78 -0.14 10.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 75.55 107.979 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . 0.411 ' HA3' ' CD1' ' A' ' 887' ' ' ILE . . . -162.72 -163.8 16.24 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.47 1.106 . . . . 40.43 111.022 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . 0.402 HG12 ' CG1' ' A' ' 877' ' ' VAL . 0.0 OUTLIER -147.73 175.49 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.425 0.72 . . . . 74.3 109.334 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.422 ' CD2' ' HG2' ' A' ' 883' ' ' GLU . 1.5 t60 -114.47 103.76 11.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 71.51 109.603 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . 0.402 ' CG1' HG12 ' A' ' 875' ' ' ILE . 1.3 m -113.63 178.07 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 73.04 109.258 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 5.0 ttpm? -124.54 139.19 54.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 73.31 109.303 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . . . . . . . . . 1.9 t80 -119.03 162.28 18.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 73.55 111.035 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . 0.42 ' N ' ' CE ' ' A' ' 880' ' ' LYS . 5.5 mmpt? -51.8 -22.41 3.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 74.31 109.306 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 32.2 m -87.76 -74.21 0.46 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 73.3 110.395 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . 0.588 ' CD2' ' SD ' ' A' ' 923' ' ' MET . 7.7 m-85 -150.26 173.78 13.58 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.491 1.119 . . . . 73.4 110.983 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . 0.422 ' HG2' ' CD2' ' A' ' 876' ' ' HIS . 26.7 tt0 -93.87 111.36 23.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 74.32 110.257 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . 0.535 HG12 ' CE2' ' A' ' 918' ' ' PHE . 1.0 OUTLIER -141.95 155.21 65.8 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 74.25 109.284 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . 0.403 ' HG3' ' CZ ' ' A' ' 842' ' ' PHE . 18.2 Cg_endo -74.99 108.07 2.63 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.501 1.79 . . . . 74.34 111.039 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . 0.451 ' CG1' ' HB3' ' A' ' 830' ' ' HIS . 22.5 t -91.89 118.18 36.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 74.45 109.31 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . 0.417 HG22 ' CB ' ' A' ' 891' ' ' SER . 2.9 mm -105.1 176.69 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 74.34 109.31 -179.946 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . 0.446 ' HD3' ' CG ' ' A' ' 890' ' ' GLU . 13.5 ptpt -109.12 167.79 9.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.541 1.151 . . . . 74.54 109.344 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . 0.471 HD11 ' CD2' ' A' ' 905' ' ' TYR . 4.1 tt -77.69 -21.06 13.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.108 . . . . 74.52 109.271 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . 0.446 ' CG ' ' HD3' ' A' ' 888' ' ' LYS . 4.5 pt-20 -96.09 14.3 24.32 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 75.0 110.325 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 891' ' ' SER . . . . . 0.437 ' OG ' ' CG ' ' A' ' 888' ' ' LYS . 0.7 OUTLIER -91.77 -48.14 6.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.589 1.18 . . . . 73.43 109.997 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.2 p90 -125.06 162.85 23.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 74.5 111.009 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . 0.408 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.3 m -95.78 163.13 2.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 71.32 109.319 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . 0.5 ' CG1' ' O ' ' A' ' 894' ' ' VAL . 1.4 p -122.92 111.39 29.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 74.14 109.297 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 26.7 tt0 -116.07 122.61 45.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 72.23 110.321 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.457 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -71.24 143.05 50.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 62.11 109.328 179.976 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -87.85 -9.36 10.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 72.55 109.307 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -99.59 -14.55 18.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 74.04 109.33 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 10.1 p -125.91 -47.82 1.64 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.459 1.099 . . . . 71.1 110.382 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 90.33 16.68 55.07 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.553 1.158 . . . . 75.12 110.985 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 8.8 t -90.42 111.8 23.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 0.743 . . . . 71.31 109.284 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.4 pt20 -93.05 143.84 25.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 74.42 110.241 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.8 m -153.77 144.09 22.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 75.24 110.4 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -119.83 112.81 19.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.155 . . . . 75.15 109.331 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . 0.471 ' CD2' HD11 ' A' ' 889' ' ' ILE . 26.3 m-85 -73.54 -172.77 1.27 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 73.33 111.019 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 66.5 m -123.15 -54.34 1.81 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 73.2 110.033 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . 0.434 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -108.93 151.53 26.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 73.14 109.337 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.549 ' O ' ' CG ' ' A' ' 911' ' ' PHE . 0.3 OUTLIER -75.9 -11.29 59.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.559 1.162 . . . . 64.22 107.998 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . 0.499 ' O ' ' CE1' ' A' ' 911' ' ' PHE . 0.0 OUTLIER -61.17 -14.84 28.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 75.45 109.296 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -86.58 10.73 14.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 73.42 109.309 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . 0.604 ' CD1' ' N ' ' A' ' 911' ' ' PHE . 0.0 OUTLIER -60.47 89.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 75.53 111.028 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 55.8 t60 -109.82 37.03 2.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 72.33 109.588 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 32.9 m-85 -102.96 -89.8 0.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 75.01 110.952 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . 0.432 ' HG3' ' CG1' ' A' ' 916' ' ' ILE . 12.1 pt-20 -170.98 147.61 2.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 75.14 110.342 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 7.8 ptpt -85.98 122.8 30.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 74.04 109.346 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.469 ' CD1' ' HD2' ' A' ' 824' ' ' ARG . 2.2 mt -130.89 113.95 16.38 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 73.43 109.301 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 110.44 3.12 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.539 1.81 . . . . 75.13 111.022 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.687 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 1.3 t80 -38.46 123.95 1.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 65.12 111.033 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -106.48 140.09 20.97 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 71.44 109.285 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . 0.462 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -75.01 -11.27 21.45 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.529 1.805 . . . . 72.32 111.0 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -77.18 -25.61 52.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 72.51 109.324 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -81.07 -52.5 7.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 74.31 110.312 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 923' ' ' MET . . . . . 0.588 ' SD ' ' CD2' ' A' ' 882' ' ' PHE . 25.3 ttm -41.38 -58.72 1.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 75.24 111.006 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.5 p -79.34 141.82 36.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.091 . . . . 72.21 110.012 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . 0.403 ' HB3' ' NZ ' ' A' ' 925' ' ' LYS . 1.1 ttpm? . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 74.43 109.316 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.277 -0.638 . . . . 64.32 109.277 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 50.9 m -105.66 138.83 41.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 73.34 109.992 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 9.3 mm-40 -81.22 -3.44 52.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 74.45 110.316 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -64.49 138.53 58.46 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.447 1.092 . . . . 70.5 110.293 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 1.1 mmpp? -123.01 160.61 48.75 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 75.41 109.287 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 176.08 10.37 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.499 1.789 . . . . 71.33 110.995 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.03 154.9 39.23 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 73.32 109.334 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 145.71 31.83 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.48 1.779 . . . . 71.2 110.996 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . 0.47 ' CG1' ' HD2' ' A' ' 801' ' ' PRO . 77.6 t -109.79 142.94 26.88 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 74.44 109.293 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . 0.47 ' HD2' ' CG1' ' A' ' 800' ' ' VAL . 18.1 Cg_endo -75.04 -89.19 0.0 OUTLIER 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.469 1.773 . . . . 73.41 110.986 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -81.4 -176.73 6.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.118 . . . . 74.51 109.277 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 8.2 pttm -156.83 149.87 23.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 74.44 109.257 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 23.9 mm-40 -139.91 -173.23 3.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.467 1.104 . . . . 72.44 110.259 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . . . . . . . . . 2.0 p-10 -59.53 164.34 3.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 75.04 109.298 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.432 ' HG3' ' N ' ' A' ' 807' ' ' LYS . 21.1 ttpt -122.64 149.18 44.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.434 1.084 . . . . 71.5 109.322 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.551 ' HG3' ' CE1' ' A' ' 819' ' ' TYR . 25.8 ttpt -96.75 148.32 23.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 73.21 109.288 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . 0.415 ' HG ' ' CG1' ' A' ' 894' ' ' VAL . 5.3 mp -117.07 157.35 26.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 73.5 109.334 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 4.2 mp -134.86 167.49 20.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.475 1.109 . . . . 73.31 109.266 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.458 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 10.0 t -103.93 109.74 21.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.14 . . . . 71.34 108.333 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 34.0 ttt-85 -44.15 -26.05 0.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 75.41 110.251 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.541 ' HD3' ' CD2' ' A' ' 871' ' ' HIS . 3.3 mmmt -42.36 -78.52 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 73.12 109.285 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 71.7 m -119.03 19.92 12.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 73.54 108.341 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.603 ' NZ ' HE22 ' A' ' 902' ' ' GLN . 0.0 OUTLIER 52.08 70.9 0.5 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 74.51 109.302 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -138.0 148.31 45.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 73.44 109.28 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . 0.542 HD21 ' CE2' ' A' ' 819' ' ' TYR . 1.6 tm? -40.44 134.0 1.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 73.25 109.293 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . 0.428 ' CB ' ' CH2' ' A' ' 873' ' ' TRP . . . -126.24 -44.57 1.73 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.125 . . . . 72.3 109.283 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 2.6 p -170.18 -173.02 1.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 75.15 108.309 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . 0.551 ' CE1' ' HG3' ' A' ' 807' ' ' LYS . 90.5 m-85 -136.2 147.72 47.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 73.54 111.003 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 820' ' ' THR . . . . . 0.461 ' HA ' ' CG1' ' A' ' 823' ' ' VAL . 0.6 OUTLIER -65.32 -14.02 59.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 63.33 110.367 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -81.15 -8.11 59.7 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.49 1.119 . . . . 73.04 109.264 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 83.0 m-20 -123.74 1.12 8.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 73.24 109.296 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . 0.461 ' CG1' ' HA ' ' A' ' 820' ' ' THR . 0.9 OUTLIER -95.04 130.04 44.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 74.15 109.31 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 1.3 mpt_? -145.87 117.56 8.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 74.21 110.301 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . 0.527 ' HB ' ' CD1' ' A' ' 831' ' ' TYR . 5.3 p -79.29 153.7 4.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 73.35 109.299 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . 0.545 ' O ' ' CG ' ' A' ' 827' ' ' GLU . 5.1 mt -89.76 82.05 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 75.24 109.33 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . 0.545 ' CG ' ' O ' ' A' ' 826' ' ' ILE . 4.8 pt-20 50.64 35.4 11.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 74.4 110.327 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 20.8 mt-10 76.18 28.45 0.81 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 75.23 110.279 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . 0.436 ' O ' ' ND1' ' A' ' 830' ' ' HIS . 35.2 t -93.94 -45.98 7.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 71.42 108.284 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.62 ' CD2' ' CG2' ' A' ' 886' ' ' VAL . 1.6 m80 -170.37 138.69 1.59 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 71.15 109.624 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . 0.527 ' CD1' ' HB ' ' A' ' 825' ' ' VAL . 19.3 m-85 -79.33 123.75 27.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 75.22 111.015 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 21.3 p -129.26 169.33 14.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 73.42 110.41 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . . . . . . . . . 2.7 t -131.99 149.93 33.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 73.33 109.31 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.578 HD22 ' CZ ' ' A' ' 918' ' ' PHE . 0.0 OUTLIER -131.52 167.22 19.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 72.43 109.29 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 109.55 135.2 7.16 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.475 1.109 . . . . 73.24 111.029 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 7.5 m-20 -59.84 -21.21 60.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 0.764 . . . . 71.11 109.347 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -64.91 -38.26 90.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 73.24 109.302 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 6.3 t80 -84.52 -19.79 32.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 71.13 110.998 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 44.0 mttm -59.45 -41.26 89.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 62.23 109.31 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.0 pt-20 -85.67 -8.16 58.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 73.43 110.298 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 63.0 m -76.81 -25.68 53.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 63.24 108.325 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.455 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 1.0 OUTLIER -131.02 -170.3 2.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 61.04 110.978 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.455 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 4.5 m -152.49 172.23 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 70.15 109.303 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 27.1 p -148.94 120.34 7.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 74.45 110.002 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 13.2 mmm180 -103.47 147.47 34.25 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.131 . . . . 73.2 110.344 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -162.54 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.461 1.769 . . . . 65.3 110.953 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . . . . . . . . . 11.5 m-70 67.08 87.58 0.12 Allowed Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 73.43 109.601 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.99 -162.59 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.451 1.763 . . . . 74.01 111.051 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 30.6 mmtm -132.31 160.04 69.72 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 71.05 109.319 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -11.37 21.55 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.48 1.779 . . . . 74.22 111.009 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 27.8 mmtp -83.66 121.84 27.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 74.24 109.308 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 4.2 tp60 -126.18 148.7 49.37 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 74.25 110.297 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -103.82 -177.44 3.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 72.14 110.963 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -105.6 -43.83 4.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 63.12 110.04 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 69.8 m -71.0 -57.88 4.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.156 . . . . 64.34 110.008 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . 0.595 ' CE1' ' OH ' ' A' ' 879' ' ' TYR . 5.4 m-85 -112.56 173.57 6.31 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.561 1.163 . . . . 73.52 111.051 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.9 pt-20 -145.81 107.41 4.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 74.32 110.31 -179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . 0.418 ' CD ' HG22 ' A' ' 875' ' ' ILE . 10.8 pttp -93.58 143.87 25.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 72.54 109.296 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 80.5 mtt-85 -133.29 9.02 4.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 70.12 110.27 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -172.48 154.36 3.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 64.24 109.307 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . 0.557 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 0.0 OUTLIER -98.85 135.74 39.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 72.41 109.291 -179.965 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.466 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.4 pp -109.42 136.66 44.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 74.35 109.321 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . 0.557 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 27.0 m-85 -135.63 177.37 7.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 74.04 110.969 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . 0.438 ' SG ' ' CG ' ' A' ' 866' ' ' ARG . 15.6 t -75.14 133.9 41.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 73.12 108.298 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . 0.428 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -67.21 -14.9 63.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 74.24 109.277 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . 0.438 ' CG ' ' SG ' ' A' ' 864' ' ' CYS . 12.8 mmm180 -64.92 -177.42 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 75.44 110.32 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 30.7 mt-30 -55.5 -29.54 59.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 64.4 110.261 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 -87.65 104.05 16.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 65.2 109.292 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 4.4 t -108.07 -21.99 12.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 73.41 108.288 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 1.9 m -65.24 -11.22 38.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 71.2 110.008 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . 0.541 ' CD2' ' HD3' ' A' ' 812' ' ' LYS . 11.6 t-80 -88.52 118.91 28.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 73.21 109.609 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 5.4 p-10 -103.93 105.89 16.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 73.54 109.313 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.458 ' CZ2' ' SG ' ' A' ' 810' ' ' CYS . 36.5 m0 -61.91 -37.41 84.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 75.2 108.036 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -169.07 -119.73 0.5 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.532 1.145 . . . . 51.14 111.005 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . 0.418 HG22 ' CD ' ' A' ' 858' ' ' LYS . 2.0 pp -158.38 157.26 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.507 0.769 . . . . 74.34 109.3 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.466 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.4 t60 -91.15 103.7 16.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 74.43 109.603 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . 0.465 HG11 ' CD2' ' A' ' 856' ' ' PHE . 2.3 t -108.6 156.7 9.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 74.13 109.293 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 67.2 tttt -135.39 144.12 46.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 75.02 109.292 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.595 ' OH ' ' CE1' ' A' ' 856' ' ' PHE . 2.8 m-30 -113.0 164.39 13.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 71.54 111.06 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . 0.447 ' CD ' ' N ' ' A' ' 880' ' ' LYS . 2.4 mptp? -71.75 -6.29 40.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 1.15 . . . . 73.42 109.271 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 881' ' ' THR . . . . . 0.562 HG23 ' CD2' ' A' ' 882' ' ' PHE . 5.3 t -101.03 -49.93 3.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 74.11 110.406 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . 0.562 ' CD2' HG23 ' A' ' 881' ' ' THR . 43.8 m-85 -148.44 173.88 12.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 74.23 111.006 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . 0.48 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 10.4 pt-20 -122.9 110.98 16.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.118 . . . . 74.03 110.331 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . 0.57 HG23 ' CZ ' ' A' ' 918' ' ' PHE . 1.1 pp -156.96 145.75 14.77 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 73.32 109.307 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -75.02 154.21 42.24 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.518 1.799 . . . . 75.33 111.054 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . 0.62 ' CG2' ' CD2' ' A' ' 830' ' ' HIS . 0.1 OUTLIER -121.13 141.97 39.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 73.22 109.288 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 2.7 mm -125.5 179.81 2.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 73.53 109.332 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . 0.635 ' NZ ' ' HE1' ' A' ' 908' ' ' TRP . 0.0 OUTLIER -114.41 168.7 9.63 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 73.44 109.314 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . 0.45 ' CD1' ' HA ' ' A' ' 908' ' ' TRP . 6.4 tt -78.81 -27.97 13.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.103 . . . . 54.02 109.262 -179.931 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 7.0 pt-20 -97.44 29.42 3.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 72.33 110.306 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 2.9 m -105.69 -27.37 11.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 72.44 110.007 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -141.1 174.18 10.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 75.23 111.016 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -110.67 169.85 3.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 74.34 109.28 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . 0.415 ' CG1' ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -123.96 106.24 16.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 63.3 109.31 179.962 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . 0.461 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.5 tt0 -104.3 100.89 10.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 75.14 110.315 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.451 ' CB ' ' OG1' ' A' ' 899' ' ' THR . 0.3 OUTLIER -56.13 140.01 45.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.506 1.129 . . . . 73.1 109.315 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.84 -10.47 10.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 74.3 109.293 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.42 -12.94 20.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 74.32 109.298 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 899' ' ' THR . . . . . 0.451 ' OG1' ' CB ' ' A' ' 896' ' ' ASP . 29.1 p -126.99 -46.48 1.53 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.153 . . . . 72.53 110.406 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 85.89 24.22 42.55 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.538 1.149 . . . . 75.21 110.972 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . 0.405 HG13 ' OG1' ' A' ' 899' ' ' THR . 1.5 p -102.81 107.42 21.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.531 0.783 . . . . 71.33 109.265 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . 0.603 HE22 ' NZ ' ' A' ' 814' ' ' LYS . 0.3 OUTLIER -81.55 146.1 30.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 73.53 110.303 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -153.87 158.97 41.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 74.34 110.386 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -130.22 120.96 25.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.145 . . . . 73.4 109.266 -179.97 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 19.4 m-85 -81.77 147.3 29.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 72.4 110.98 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 75.7 m -80.01 -68.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 74.23 109.993 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . 0.445 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -105.16 160.3 15.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 74.32 109.266 -179.969 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.635 ' HE1' ' NZ ' ' A' ' 888' ' ' LYS . 2.0 m-90 -65.99 -19.26 65.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 73.23 108.035 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 12.7 mtpt -54.52 -38.3 66.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.465 1.103 . . . . 72.53 109.304 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 13.7 m-20 -89.4 42.55 1.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 75.52 109.3 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 3.9 p90 -65.64 157.13 30.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 75.32 110.984 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . 0.415 ' C ' ' CD1' ' A' ' 913' ' ' PHE . 5.9 t60 -123.57 8.65 8.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 70.13 109.593 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . 0.415 ' CD1' ' C ' ' A' ' 912' ' ' HIS . 1.9 m-85 -123.04 -170.8 2.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 73.34 111.002 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 8.1 pt-20 -128.58 177.8 6.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 72.35 110.284 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.88 121.42 28.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 73.53 109.264 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.466 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 32.9 mt -134.16 140.97 37.7 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 74.3 109.303 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.466 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.01 125.87 9.59 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.521 1.801 . . . . 74.15 110.978 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.606 ' CE1' ' CG ' ' A' ' 923' ' ' MET . 0.6 OUTLIER -66.74 105.94 1.71 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 73.34 111.034 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.73 134.73 96.12 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 74.22 109.317 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . 0.504 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.06 -15.08 20.8 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.502 1.791 . . . . 71.44 110.96 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -72.85 -25.59 61.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 53.21 109.348 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . 0.422 ' CB ' HD13 ' A' ' 834' ' ' LEU . 1.7 mm-40 -87.65 -49.2 7.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 73.55 110.267 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 923' ' ' MET . . . . . 0.606 ' CG ' ' CE1' ' A' ' 918' ' ' PHE . 9.8 mtt -43.04 -52.85 5.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 74.54 111.028 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 6.6 m -150.03 179.6 7.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.555 1.159 . . . . 74.34 110.015 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 30.6 ttpt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 74.4 109.329 179.952 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 1.9 p30 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.313 -0.625 . . . . 64.35 109.313 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 2.5 m -154.51 168.04 28.06 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.56 1.162 . . . . 72.22 110.006 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 15.2 mm100 -120.93 30.2 6.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 72.14 110.328 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 37.2 tt0 -100.36 106.91 18.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 72.54 110.319 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 25.5 mmtt -73.08 161.06 81.19 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 74.3 109.297 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 170.43 20.43 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.461 1.769 . . . . 65.32 110.943 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 798' ' ' LYS . . . . . 0.466 ' O ' ' HG3' ' A' ' 798' ' ' LYS . 0.0 OUTLIER -103.33 121.6 48.09 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 74.42 109.295 179.965 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 799' ' ' PRO . . . . . 0.405 ' N ' ' HD3' ' A' ' 798' ' ' LYS . 18.2 Cg_endo -75.0 134.24 17.57 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.505 1.792 . . . . 75.43 110.981 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 800' ' ' VAL . . . . . 0.431 ' CG1' ' HD2' ' A' ' 801' ' ' PRO . 78.1 t -113.86 142.18 27.39 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.501 1.126 . . . . 72.53 109.26 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 801' ' ' PRO . . . . . 0.431 ' HD2' ' CG1' ' A' ' 800' ' ' VAL . 18.3 Cg_endo -75.05 -89.12 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.509 1.794 . . . . 73.03 110.979 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -108.16 -174.31 2.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 71.24 109.322 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -107.2 163.15 13.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 74.04 109.322 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -179.74 172.15 1.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 75.11 110.286 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 805' ' ' ASN . . . . . 0.462 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.2 t-20 -70.43 146.37 50.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 73.22 109.305 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 806' ' ' LYS . . . . . 0.462 ' N ' ' ND2' ' A' ' 805' ' ' ASN . 13.6 ttpt -126.04 150.74 47.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 71.1 109.291 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 807' ' ' LYS . . . . . 0.441 ' HB2' ' CE2' ' A' ' 819' ' ' TYR . 15.9 ttpt -97.04 158.8 15.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 72.31 109.321 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 808' ' ' LEU . . . . . 0.406 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 4.4 mp -125.41 155.13 40.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 75.11 109.311 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 3.8 mp -132.24 168.23 18.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 75.34 109.311 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 810' ' ' CYS . . . . . 0.424 ' C ' ' N ' ' A' ' 812' ' ' LYS . 0.1 OUTLIER -104.79 105.08 15.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 63.34 108.264 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.81 -26.76 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 71.11 110.281 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 812' ' ' LYS . . . . . 0.563 ' HD2' ' CD2' ' A' ' 871' ' ' HIS . 0.3 OUTLIER -41.67 -78.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 75.42 109.31 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 6.4 m -117.27 17.27 14.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 74.22 108.314 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 814' ' ' LYS . . . . . 0.415 ' N ' ' O ' ' A' ' 810' ' ' CYS . 0.0 OUTLIER 55.36 69.56 0.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 74.14 109.288 -179.977 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 815' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -136.54 144.12 44.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 51.33 109.309 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 816' ' ' LEU . . . . . 0.403 ' C ' ' O ' ' A' ' 815' ' ' ALA . 1.1 tm? -39.94 135.91 1.21 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 64.34 109.327 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -122.03 -42.71 2.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 74.13 109.304 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 5.3 p -177.68 -172.79 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.098 . . . . 74.32 108.294 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 819' ' ' TYR . . . . . 0.441 ' CE2' ' HB2' ' A' ' 807' ' ' LYS . 80.3 m-85 -126.8 145.48 50.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.11 . . . . 71.34 111.004 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 820' ' ' THR . . . . . 0.476 ' HA ' ' CG1' ' A' ' 823' ' ' VAL . 0.6 OUTLIER -61.06 -25.46 66.96 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 73.5 110.421 -179.982 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -68.59 -10.36 55.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 71.12 109.296 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 61.7 m-20 -114.44 -25.08 8.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 73.53 109.325 179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 823' ' ' VAL . . . . . 0.476 ' CG1' ' HA ' ' A' ' 820' ' ' THR . 0.5 OUTLIER -73.01 123.2 27.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 71.02 109.351 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 824' ' ' ARG . . . . . 0.417 ' NH1' ' OE1' ' A' ' 922' ' ' GLU . 0.7 OUTLIER -143.28 118.81 10.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 74.31 110.323 -179.977 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 825' ' ' VAL . . . . . 0.434 ' CG2' ' HA ' ' A' ' 915' ' ' LYS . 4.5 m -75.76 146.3 9.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 75.24 109.305 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 826' ' ' ILE . . . . . 0.561 HG23 ' CE1' ' A' ' 879' ' ' TYR . 3.5 mt -87.19 83.11 2.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.546 1.154 . . . . 74.32 109.302 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 34.0 mt-10 57.55 30.25 18.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 74.34 110.279 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 828' ' ' GLU . . . . . 0.461 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 34.7 mt-10 68.24 45.83 1.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 65.0 110.306 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 2.5 t -114.67 -39.39 3.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.557 1.161 . . . . 75.21 108.304 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 830' ' ' HIS . . . . . 0.642 ' CG ' ' CG1' ' A' ' 886' ' ' VAL . 27.2 m80 -157.1 164.15 38.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 73.02 109.577 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 831' ' ' TYR . . . . . 0.491 ' CZ ' HD12 ' A' ' 889' ' ' ILE . 15.3 m-85 -102.53 102.33 12.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.095 . . . . 75.31 111.013 179.961 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 13.0 p -130.85 141.14 50.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 75.13 110.411 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 833' ' ' VAL . . . . . 0.433 ' CG1' ' HA ' ' A' ' 823' ' ' VAL . 1.2 m -112.22 168.62 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 74.32 109.301 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 834' ' ' LEU . . . . . 0.561 HD21 ' CE2' ' A' ' 918' ' ' PHE . 0.2 OUTLIER -125.52 167.84 14.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 64.35 109.318 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 835' ' ' GLY . . . . . 0.6 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 114.55 142.42 7.92 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.494 1.121 . . . . 44.45 111.016 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 12.0 p-10 -82.75 -13.13 56.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 0.761 . . . . 74.22 109.334 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -57.53 -40.95 79.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.162 . . . . 72.41 109.284 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 838' ' ' PHE . . . . . 0.6 ' CD2' ' O ' ' A' ' 835' ' ' GLY . 1.1 p90 -86.48 -19.8 29.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 75.34 111.005 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 839' ' ' LYS . . . . . 0.515 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 1.9 mtmp? -62.21 -23.87 66.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 73.32 109.319 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -100.43 -7.91 23.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 75.5 110.257 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 86.6 m -89.22 -20.69 23.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 75.53 108.304 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 842' ' ' PHE . . . . . 0.515 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.9 OUTLIER -113.16 -170.35 1.66 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.546 1.154 . . . . 73.41 111.015 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 843' ' ' VAL . . . . . 0.468 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 9.1 m -148.62 172.95 1.79 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.453 1.095 . . . . 74.35 109.294 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 72.7 p -137.4 138.14 39.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 63.4 109.986 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 845' ' ' ARG . . . . . 0.5 ' HG3' ' CE1' ' A' ' 863' ' ' PHE . 11.0 mmm-85 -124.52 161.16 49.74 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 75.31 110.328 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -88.4 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.492 1.785 . . . . 74.13 110.994 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 847' ' ' HIS . . . . . . . . . . . . . 51.9 m80 -138.17 77.75 35.72 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 73.3 109.577 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 -79.18 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.478 1.778 . . . . 72.43 111.011 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 6.5 ttpm? -134.24 108.29 11.36 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 74.35 109.325 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 850' ' ' PRO . . . . . 0.406 ' HA ' ' CE ' ' A' ' 861' ' ' LYS . 18.3 Cg_endo -75.03 145.09 30.93 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.502 1.79 . . . . 75.51 111.001 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 36.8 mttp -90.36 -176.42 4.8 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.544 1.153 . . . . 74.42 109.314 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 64.5 tp60 -69.71 -75.27 0.12 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 75.4 110.285 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 49.6 t80 -140.29 169.57 17.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 71.33 111.008 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 854' ' ' SER . . . . . 0.422 ' CB ' ' HD3' ' A' ' 858' ' ' LYS . 3.2 t -161.54 164.79 29.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 72.14 109.999 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 1.4 t -57.06 -70.6 0.12 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 73.43 110.004 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -88.44 -176.18 5.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.157 . . . . 74.23 111.011 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 13.6 mt-10 -90.14 111.93 23.24 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.129 . . . . 70.23 110.295 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 858' ' ' LYS . . . . . 0.422 ' HD3' ' CB ' ' A' ' 854' ' ' SER . 0.0 OUTLIER -108.09 120.59 42.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 72.22 109.344 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.09 -5.21 10.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 75.51 110.312 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -140.83 116.42 10.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 74.1 109.325 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 861' ' ' LYS . . . . . 0.416 ' N ' ' CD ' ' A' ' 861' ' ' LYS . 4.5 mptt -88.19 123.19 32.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 64.15 109.31 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 862' ' ' ILE . . . . . 0.447 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.5 pt -88.23 168.0 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 75.12 109.311 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 863' ' ' PHE . . . . . 0.5 ' CE1' ' HG3' ' A' ' 845' ' ' ARG . 87.9 m-85 -158.86 176.71 12.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.574 1.171 . . . . 71.53 110.979 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 864' ' ' CYS . . . . . 0.4 ' HB2' ' NE1' ' A' ' 873' ' ' TRP . 7.7 t -80.56 142.85 33.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 74.42 108.266 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 865' ' ' ALA . . . . . 0.465 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -81.17 -15.68 55.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.097 . . . . 74.4 109.324 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 3.9 mmp_? -59.66 166.94 2.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 74.21 110.316 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 72.8 mt-30 -41.55 -29.56 0.17 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 73.41 110.292 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 868' ' ' ASN . . . . . 0.422 ' HB3' ' CB ' ' A' ' 871' ' ' HIS . 9.7 m120 -54.43 126.04 21.87 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.108 . . . . 71.53 109.319 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 8.9 p -104.99 -44.59 4.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 72.43 108.307 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -90.98 34.69 0.91 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.142 . . . . 55.25 110.013 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 871' ' ' HIS . . . . . 0.563 ' CD2' ' HD2' ' A' ' 812' ' ' LYS . 7.2 t-160 -115.34 107.18 14.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 75.45 109.59 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 17.3 t0 -103.51 129.96 50.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 72.33 109.294 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 873' ' ' TRP . . . . . 0.45 ' CD1' ' NE2' ' A' ' 871' ' ' HIS . 10.2 m0 -81.79 -49.71 10.09 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.955 -1.128 . . . . 72.41 107.955 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -164.15 -119.09 0.47 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.541 1.15 . . . . 53.21 111.001 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 875' ' ' ILE . . . . . . . . . . . . . 1.3 pp -153.57 172.7 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.54 0.788 . . . . 73.42 109.265 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 876' ' ' HIS . . . . . 0.441 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 0.9 OUTLIER -119.96 109.28 15.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 72.11 109.596 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 877' ' ' VAL . . . . . 0.464 ' CG2' HG22 ' A' ' 886' ' ' VAL . 1.2 m -114.98 -172.93 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 74.14 109.345 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 878' ' ' LYS . . . . . 0.406 ' N ' HG21 ' A' ' 877' ' ' VAL . 14.5 tttp -114.92 137.46 51.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 74.04 109.287 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 879' ' ' TYR . . . . . 0.57 ' CD2' HD12 ' A' ' 884' ' ' ILE . 10.0 t80 -121.61 165.59 15.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 75.54 111.0 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 880' ' ' LYS . . . . . 0.59 ' O ' ' CD2' ' A' ' 882' ' ' PHE . 0.8 OUTLIER -42.84 107.22 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 72.35 109.333 179.948 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 881' ' ' THR . . . . . 0.517 ' O ' ' CD1' ' A' ' 882' ' ' PHE . 5.0 t 34.92 39.28 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 1.107 . . . . 71.15 110.336 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 882' ' ' PHE . . . . . 0.59 ' CD2' ' O ' ' A' ' 880' ' ' LYS . 18.2 m-85 -146.06 150.1 35.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.136 . . . . 75.02 110.94 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 37.4 tt0 -118.58 101.04 7.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 71.33 110.334 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 884' ' ' ILE . . . . . 0.57 HD12 ' CD2' ' A' ' 879' ' ' TYR . 0.9 OUTLIER -151.04 145.32 17.99 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 75.24 109.309 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 164.16 33.91 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.472 1.775 . . . . 75.53 111.045 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 886' ' ' VAL . . . . . 0.642 ' CG1' ' CG ' ' A' ' 830' ' ' HIS . 3.6 t -116.98 112.25 38.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 74.44 109.325 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 3.0 mm -105.01 -179.58 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 74.24 109.275 -179.963 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -118.24 -166.36 1.21 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 74.03 109.296 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 889' ' ' ILE . . . . . 0.561 HG22 ' CD1' ' A' ' 908' ' ' TRP . 2.1 tp -92.39 -40.12 11.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.117 . . . . 75.02 109.313 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -90.88 35.97 0.9 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 73.4 110.289 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 3.4 t -99.78 -19.26 16.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 74.51 109.99 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -161.69 164.66 29.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 75.33 111.026 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 893' ' ' VAL . . . . . . . . . . . . . 1.1 m -95.1 169.66 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.443 1.09 . . . . 64.13 109.254 -179.952 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 894' ' ' VAL . . . . . 0.438 HG13 ' CE ' ' A' ' 806' ' ' LYS . 0.4 OUTLIER -120.02 106.93 19.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 70.41 109.312 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 895' ' ' GLU . . . . . 0.42 ' N ' ' O ' ' A' ' 807' ' ' LYS . 23.6 tt0 -112.52 114.45 27.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.432 1.083 . . . . 74.51 110.317 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 896' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -66.96 144.77 56.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 71.23 109.304 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -88.6 -12.33 10.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 74.32 109.303 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -102.37 -1.8 30.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 71.44 109.329 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 899' ' ' THR . . . . . 0.425 ' OG1' ' CB ' ' A' ' 896' ' ' ASP . 9.0 p -137.56 -48.01 0.57 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 74.03 110.404 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 900' ' ' GLY . . . . . 0.459 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.6 6.87 69.82 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.503 1.127 . . . . 75.41 110.973 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 26.6 t -78.11 114.25 18.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 0.743 . . . . 75.41 109.301 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -92.55 145.27 24.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 72.5 110.29 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -145.55 152.18 39.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 74.32 110.436 179.971 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -132.76 120.96 22.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 73.5 109.276 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 14.4 m-85 -86.16 -170.5 3.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 73.22 111.023 179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 47.7 t -137.48 -48.5 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 74.44 109.985 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 907' ' ' LYS . . . . . 0.424 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -106.44 154.01 21.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 72.13 109.277 -179.962 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 908' ' ' TRP . . . . . 0.561 ' CD1' HG22 ' A' ' 889' ' ' ILE . 5.4 m-90 -70.08 -21.81 63.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 74.43 107.979 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 17.5 pttp -78.82 -13.45 59.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 75.53 109.311 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 17.0 t0 -93.14 11.74 26.73 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 72.25 109.318 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 911' ' ' PHE . . . . . 0.551 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 0.1 OUTLIER -73.84 156.99 37.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 74.24 111.016 -179.98 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 59.0 t60 -123.24 16.19 9.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 71.02 109.601 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 56.9 m-85 -94.93 -170.31 2.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 75.14 111.006 -179.999 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 5.7 pt-20 -134.6 151.0 50.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 75.21 110.28 -179.935 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 915' ' ' LYS . . . . . 0.461 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 5.9 ptmt -69.68 127.3 32.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 75.31 109.288 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 916' ' ' ILE . . . . . 0.467 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 24.4 mt -133.17 140.69 38.17 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 72.41 109.306 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 917' ' ' PRO . . . . . 0.467 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.3 Cg_endo -74.96 123.87 8.22 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.477 1.777 . . . . 74.45 111.003 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 918' ' ' PHE . . . . . 0.566 ' CE2' HG12 ' A' ' 884' ' ' ILE . 2.6 t80 -67.44 123.78 21.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 74.23 110.997 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -111.41 139.84 22.42 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 73.12 109.27 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -22.9 14.32 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.507 1.793 . . . . 74.3 110.991 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -64.09 -15.59 59.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 65.14 109.242 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 922' ' ' GLU . . . . . 0.446 ' HB2' ' CD2' ' A' ' 834' ' ' LEU . 3.4 mt-10 -94.69 -34.64 12.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 74.43 110.274 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 923' ' ' MET . . . . . . . . . . . . . 34.2 ttm -62.29 -44.57 96.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 74.33 111.021 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 13.5 m -157.1 172.07 19.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 64.15 109.988 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 36.3 ttpt . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 73.25 109.325 179.954 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 805' ' ' ASN . . . . . 0.569 HD22 ' HD2' ' A' ' 819' ' ' TYR . 5.0 t30 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.322 -0.622 . . . . 75.24 109.322 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.678 ' HD2' HG12 ' A' ' 894' ' ' VAL . 0.6 OUTLIER -130.62 150.32 51.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 72.13 109.324 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.599 ' HG3' HD23 ' A' ' 816' ' ' LEU . 20.8 ttmt -96.87 155.55 16.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.421 1.076 . . . . 73.4 109.269 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.516 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.6 mp -123.26 151.25 42.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.086 . . . . 65.14 109.298 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 809' ' ' LEU . . . . . 0.66 HD23 ' C ' ' A' ' 814' ' ' LYS . 5.1 mp -129.6 167.78 17.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 70.41 109.296 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.451 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.7 OUTLIER -104.56 106.84 17.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 70.2 108.314 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 811' ' ' ARG . . . . . 0.462 ' HG3' ' CD2' ' A' ' 904' ' ' LEU . 49.5 ttt180 -39.89 -28.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 72.32 110.329 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 812' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.3 OUTLIER -42.39 -77.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 73.5 109.268 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 3.5 t -118.19 22.24 12.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 62.24 108.322 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.66 ' C ' HD23 ' A' ' 809' ' ' LEU . 4.9 mmmm 48.62 64.04 1.85 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 71.55 109.283 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -128.22 144.18 51.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.413 1.071 . . . . 72.12 109.292 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.656 ' C ' HD13 ' A' ' 816' ' ' LEU . 0.8 OUTLIER -39.95 135.8 1.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 74.31 109.301 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.622 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -120.79 -44.72 2.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 73.11 109.282 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -173.74 -173.53 0.86 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.096 . . . . 71.42 108.32 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 819' ' ' TYR . . . . . 0.956 ' O ' HG23 ' A' ' 823' ' ' VAL . 45.1 m-85 -126.45 142.56 51.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 72.5 110.986 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.637 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -60.73 -25.51 66.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 75.45 110.427 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -70.48 -16.38 62.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 65.4 109.299 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 822' ' ' ASP . . . . . 0.442 ' HB2' ' CG1' ' A' ' 833' ' ' VAL . 6.8 m-20 -110.25 -22.52 11.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 64.43 109.289 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 0.956 HG23 ' O ' ' A' ' 819' ' ' TYR . 39.0 t -73.16 106.2 3.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 72.41 109.294 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 824' ' ' ARG . . . . . 0.52 ' NH1' HD12 ' A' ' 834' ' ' LEU . 0.5 OUTLIER -121.96 133.54 54.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 74.41 110.3 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.495 HG12 ' O ' ' A' ' 830' ' ' HIS . 2.6 m -99.13 148.01 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 74.34 109.289 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.624 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.1 mt -90.79 84.59 2.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 73.31 109.31 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 36.6 mm-40 63.33 32.6 14.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 65.33 110.266 179.933 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 27.2 mt-10 58.18 43.43 20.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 75.23 110.269 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 35.3 m -114.81 -39.98 3.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 74.25 108.327 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 0.604 ' CD2' ' CE2' ' A' ' 856' ' ' PHE . 3.5 m-70 -141.17 162.04 36.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.437 1.086 . . . . 74.11 109.623 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 831' ' ' TYR . . . . . 0.491 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 11.2 m-85 -114.92 118.46 33.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 70.34 111.024 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -142.98 160.53 40.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 75.11 110.356 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 0.586 ' O ' ' CE2' ' A' ' 838' ' ' PHE . 9.9 t -119.8 162.86 17.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 50.52 109.34 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.62 HD21 ' CE1' ' A' ' 918' ' ' PHE . 13.1 mt -113.75 160.17 18.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 61.53 109.291 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 835' ' ' GLY . . . . . 0.567 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 90.32 143.56 10.83 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.471 1.107 . . . . 53.31 111.035 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 836' ' ' ASP . . . . . 0.445 ' O ' ' N ' ' A' ' 840' ' ' GLU . 0.4 OUTLIER -63.0 -13.5 36.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 0.759 . . . . 55.34 109.3 -179.961 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -51.46 -44.6 62.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 62.04 109.332 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 838' ' ' PHE . . . . . 0.586 ' CE2' ' O ' ' A' ' 833' ' ' VAL . 1.0 OUTLIER -86.54 -14.99 41.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 73.43 110.998 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 839' ' ' LYS . . . . . 0.599 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 8.5 mtpt -87.78 -16.87 32.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 63.21 109.307 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 840' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 836' ' ' ASP . 18.1 pt-20 -101.43 -28.16 12.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 71.2 110.343 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 7.9 p -69.25 -26.78 64.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 55.21 108.274 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.599 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.2 OUTLIER -111.63 -170.87 1.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 74.32 111.026 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.509 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 14.8 m -152.05 161.77 2.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 73.43 109.266 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.0 p -138.39 132.77 31.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 74.51 110.008 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 11.5 mmm180 -122.8 143.77 41.1 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 62.12 110.351 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.166 0 O-C-N 124.448 1.762 . . . . 62.03 111.003 179.97 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 856' ' ' PHE . . . . . 0.604 ' CE2' ' CD2' ' A' ' 830' ' ' HIS . 5.1 m-30 . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.499 0.19 . . . . 72.35 111.039 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 4.3 mt-10 -112.79 120.2 40.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.137 . . . . 65.34 110.235 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -103.63 127.23 51.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 72.23 109.264 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 17.7 ttm-85 -116.17 16.48 15.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.12 . . . . 73.42 110.289 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -170.72 156.95 5.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.145 . . . . 44.21 109.265 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 861' ' ' LYS . . . . . 0.411 ' HB2' ' NZ ' ' A' ' 861' ' ' LYS . 0.1 OUTLIER -103.8 161.24 14.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 73.44 109.297 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.45 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 0.8 OUTLIER -135.56 142.32 39.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 64.23 109.267 179.943 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 863' ' ' PHE . . . . . 0.404 ' O ' HG22 ' A' ' 843' ' ' VAL . 40.2 m-85 -142.26 175.53 9.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 73.21 110.996 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 864' ' ' CYS . . . . . 0.401 ' HB3' ' CE2' ' A' ' 873' ' ' TRP . 26.8 p -74.25 143.4 45.09 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.129 . . . . 73.23 108.316 179.947 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 865' ' ' ALA . . . . . 0.466 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -81.77 -15.82 53.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 74.24 109.273 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 19.8 mmm180 -54.13 -176.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 54.14 110.308 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 46.0 tt0 -63.53 -42.19 98.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 64.43 110.296 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 15.8 m-80 -59.27 128.24 36.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 60.11 109.291 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 7.5 m -107.93 -22.86 12.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 63.22 108.316 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 870' ' ' SER . . . . . 0.42 ' O ' ' CD2' ' A' ' 871' ' ' HIS . 59.5 p -91.38 34.69 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 63.41 109.987 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 871' ' ' HIS . . . . . 0.42 ' CD2' ' O ' ' A' ' 870' ' ' SER . 57.7 m170 -130.83 98.29 4.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 75.41 109.607 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -97.84 143.76 28.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 71.34 109.288 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.401 ' CE2' ' HB3' ' A' ' 864' ' ' CYS . 44.2 m0 -102.58 -51.93 3.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 74.5 107.987 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -157.25 -135.22 1.88 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.548 1.155 . . . . 73.5 111.007 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.578 HD13 HG13 ' A' ' 877' ' ' VAL . 1.4 pp -149.87 174.92 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 0.767 . . . . 72.21 109.35 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.45 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -101.89 114.75 29.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.563 1.165 . . . . 71.53 109.607 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.578 HG13 HD13 ' A' ' 875' ' ' ILE . 1.3 m -120.02 172.6 6.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 64.44 109.286 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 4.3 ttpm? -131.57 145.55 51.77 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.154 . . . . 75.53 109.268 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.456 ' CD1' ' CZ ' ' A' ' 856' ' ' PHE . 9.0 t80 -129.97 148.87 51.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 74.44 111.036 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.81 -30.92 0.27 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 70.45 109.306 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 881' ' ' THR . . . . . 0.4 ' N ' ' C ' ' A' ' 879' ' ' TYR . 18.8 m -71.45 -72.52 0.22 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 60.33 110.353 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 882' ' ' PHE . . . . . 0.562 ' CE2' ' HB3' ' A' ' 920' ' ' PRO . 14.2 m-85 -149.88 173.3 13.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 73.41 111.028 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 -96.12 99.65 11.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 70.15 110.343 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.437 ' O ' HD12 ' A' ' 884' ' ' ILE . 1.4 pp -140.54 154.68 69.55 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 64.02 109.28 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 149.4 36.46 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.5 1.789 . . . . 72.43 110.974 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 0.475 HG11 ' CG ' ' A' ' 830' ' ' HIS . 92.3 t -123.36 119.46 57.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 73.42 109.307 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.679 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.1 mt -111.26 177.88 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 72.21 109.338 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.679 ' H ' HG22 ' A' ' 887' ' ' ILE . 9.9 ptpp? -101.6 174.12 6.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 63.41 109.271 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.606 HG21 ' O ' ' A' ' 907' ' ' LYS . 2.3 tt -83.88 -30.68 7.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.097 . . . . 74.43 109.324 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 890' ' ' GLU . . . . . 0.417 ' CG ' ' HD3' ' A' ' 888' ' ' LYS . 6.8 pt-20 -91.39 31.5 1.15 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 74.41 110.261 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 3.3 t -103.08 -35.84 8.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.162 . . . . 63.11 109.966 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.4 p90 -135.46 163.38 30.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 74.42 111.033 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.891 HG12 HD23 ' A' ' 904' ' ' LEU . 1.5 m -94.96 169.71 1.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 74.13 109.297 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.678 HG12 ' HD2' ' A' ' 806' ' ' LYS . 1.5 t -125.1 103.28 11.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 74.55 109.296 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 895' ' ' GLU . . . . . 0.459 ' CG ' ' HB3' ' A' ' 902' ' ' GLN . 12.5 tt0 -107.18 117.84 35.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 64.11 110.3 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -70.26 145.46 51.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 62.02 109.319 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -88.65 -12.88 10.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 62.11 109.281 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -102.02 -1.4 31.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 74.33 109.313 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 899' ' ' THR . . . . . 0.428 ' OG1' ' CB ' ' A' ' 896' ' ' ASP . 8.7 p -137.54 -47.88 0.57 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 60.25 110.41 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.454 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.44 8.55 68.02 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.512 1.133 . . . . 54.4 110.951 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 29.1 t -81.78 111.81 18.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.47 0.747 . . . . 74.51 109.33 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 902' ' ' GLN . . . . . 0.459 ' HB3' ' CG ' ' A' ' 895' ' ' GLU . 1.6 pt20 -98.0 139.37 33.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 70.4 110.3 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 903' ' ' THR . . . . . 0.411 ' O ' ' HA ' ' A' ' 893' ' ' VAL . 52.3 m -145.31 152.24 39.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 61.04 110.423 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 904' ' ' LEU . . . . . 0.891 HD23 HG12 ' A' ' 893' ' ' VAL . 0.2 OUTLIER -128.43 112.49 14.44 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.494 1.122 . . . . 71.42 109.312 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 24.6 m-85 -74.48 -175.03 2.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 75.44 110.991 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 80.9 p -125.55 -48.75 1.67 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 64.03 109.953 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 907' ' ' LYS . . . . . 0.606 ' O ' HG21 ' A' ' 889' ' ' ILE . 0.1 OUTLIER -104.62 161.98 13.66 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.494 1.121 . . . . 74.44 109.321 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 908' ' ' TRP . . . . . 0.492 ' CZ3' ' HD3' ' A' ' 907' ' ' LYS . 4.8 m-90 -80.79 -25.35 37.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 75.33 108.017 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 8.0 ptmt -60.76 -15.67 31.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 73.01 109.298 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -93.01 30.19 1.67 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 72.12 109.291 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 14.8 p90 -66.79 153.54 43.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 73.33 110.992 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 24.4 t-80 -127.53 10.86 6.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 72.21 109.613 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 913' ' ' PHE . . . . . 0.431 ' CD1' ' N ' ' A' ' 913' ' ' PHE . 3.3 m-30 -114.54 -171.93 2.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 72.12 110.998 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 7.4 pt-20 -129.59 165.34 21.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 65.22 110.317 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 1.1 ptmm? -71.76 127.92 34.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 74.1 109.345 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.707 HG23 ' HD2' ' A' ' 917' ' ' PRO . 19.2 mt -134.83 142.31 41.83 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 74.14 109.338 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.707 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.1 Cg_endo -75.02 131.2 13.99 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.527 1.804 . . . . 72.53 111.014 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 0.62 ' CE1' HD21 ' A' ' 834' ' ' LEU . 4.1 t80 -71.68 104.18 3.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 74.41 111.006 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -74.6 125.11 89.99 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 72.53 109.269 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 920' ' ' PRO . . . . . 0.562 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.5 Cg_endo -74.94 -17.9 19.32 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.529 1.805 . . . . 70.03 111.039 179.936 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.4 -28.7 69.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 54.23 109.309 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 922' ' ' GLU . . . . . 0.581 ' CD ' HD13 ' A' ' 834' ' ' LEU . 1.9 mt-10 -76.18 -32.3 58.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.122 . . . . 75.32 110.298 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 923' ' ' MET . . . . . 0.464 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 2.1 mmt -60.35 -57.79 11.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 73.54 111.013 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.1 p -77.71 178.54 7.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 74.43 110.007 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 8.9 tppt? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 74.42 109.303 179.959 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 805' ' ' ASN . . . . . 0.473 ' OD1' ' HB2' ' A' ' 821' ' ' ALA . 3.6 t30 . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.277 -0.638 . . . . 75.41 109.277 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.656 ' HD2' HG22 ' A' ' 894' ' ' VAL . 15.6 ttpt -127.18 147.88 50.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 72.51 109.311 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.457 ' HG3' HD23 ' A' ' 816' ' ' LEU . 27.7 ttpt -96.77 158.52 15.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 71.02 109.302 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.741 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.4 mp -129.36 143.14 50.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 73.35 109.316 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 809' ' ' LEU . . . . . 0.55 HD23 ' C ' ' A' ' 814' ' ' LYS . 7.1 mp -121.05 166.87 13.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.122 . . . . 73.4 109.305 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.417 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.8 t -103.46 113.15 26.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 54.43 108.263 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 20.5 ttt180 -44.17 -26.15 0.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 65.13 110.307 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 812' ' ' LYS . . . . . 0.563 ' HG3' ' CD2' ' A' ' 871' ' ' HIS . 6.6 mmmt -41.44 -76.59 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 74.12 109.342 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 11.0 t -121.93 20.07 10.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 74.25 108.312 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.814 ' HZ1' HG11 ' A' ' 893' ' ' VAL . 0.0 OUTLIER 52.84 66.22 1.29 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 73.02 109.295 179.985 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 815' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -133.05 147.28 52.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 72.52 109.35 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.762 HD22 ' N ' ' A' ' 817' ' ' ALA . 0.8 OUTLIER -40.39 136.95 1.16 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 75.24 109.291 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.762 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -127.15 -46.31 1.52 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.42 1.075 . . . . 44.23 109.305 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 818' ' ' CYS . . . . . 0.542 ' HB2' HG11 ' A' ' 833' ' ' VAL . 1.6 p -167.53 -177.16 3.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 64.13 108.286 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 819' ' ' TYR . . . . . 0.453 ' O ' HG23 ' A' ' 823' ' ' VAL . 97.0 m-85 -132.82 143.25 49.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 72.02 110.963 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.614 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -60.97 -25.62 66.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 70.3 110.394 179.963 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 821' ' ' ALA . . . . . 0.473 ' HB2' ' OD1' ' A' ' 805' ' ' ASN . . . -61.03 -24.65 66.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 64.42 109.277 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 822' ' ' ASP . . . . . 0.582 ' O ' HG13 ' A' ' 833' ' ' VAL . 19.7 m-20 -118.69 36.56 4.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 72.41 109.316 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 0.866 HG22 HG22 ' A' ' 833' ' ' VAL . 3.2 t -111.09 124.22 67.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 71.43 109.302 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 824' ' ' ARG . . . . . 0.47 ' HG3' ' CD1' ' A' ' 834' ' ' LEU . 16.1 mmt85 -135.86 134.21 38.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 74.34 110.315 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.713 HG12 ' HA ' ' A' ' 831' ' ' TYR . 0.8 OUTLIER -108.9 138.98 33.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 50.4 109.292 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.546 HG22 ' O ' ' A' ' 826' ' ' ILE . 5.5 mt -84.31 83.14 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 74.14 109.323 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 14.6 mm-40 70.0 38.11 1.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 64.2 110.286 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 828' ' ' GLU . . . . . 0.408 ' HG3' ' N ' ' A' ' 915' ' ' LYS . 9.6 mt-10 47.12 36.72 4.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 74.12 110.33 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 17.8 t -114.44 -38.96 3.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 74.22 108.318 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 1.197 ' CE1' HG22 ' A' ' 886' ' ' VAL . 0.8 OUTLIER -137.11 136.96 38.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.15 . . . . 72.0 109.574 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 831' ' ' TYR . . . . . 0.713 ' HA ' HG12 ' A' ' 825' ' ' VAL . 32.2 m-85 -92.4 135.84 33.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 74.22 110.98 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 832' ' ' THR . . . . . 0.588 ' OG1' ' CE1' ' A' ' 830' ' ' HIS . 36.1 m -144.28 161.86 37.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 75.24 110.378 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 0.866 HG22 HG22 ' A' ' 823' ' ' VAL . 85.9 t -135.04 138.73 48.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 71.13 109.292 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.727 HD22 ' HB2' ' A' ' 922' ' ' GLU . 2.6 mp -111.44 171.29 7.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 62.42 109.313 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 111.86 114.28 3.38 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.489 1.118 . . . . 70.23 111.02 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -52.73 -28.85 23.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 0.763 . . . . 73.42 109.316 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -50.55 -41.53 54.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 72.42 109.312 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 838' ' ' PHE . . . . . 0.52 ' CD1' ' C ' ' A' ' 838' ' ' PHE . 0.5 OUTLIER -81.76 -21.43 37.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 71.1 111.042 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 839' ' ' LYS . . . . . 0.465 ' O ' ' CD1' ' A' ' 842' ' ' PHE . 34.1 mttm -63.94 -41.96 97.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 74.24 109.288 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 -83.14 -7.8 59.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 72.04 110.312 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 51.5 m -79.42 -23.45 43.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 74.42 108.297 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.567 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.9 p90 -119.2 -169.93 1.83 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.143 . . . . 74.11 111.021 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.567 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 4.0 m -149.46 151.53 12.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 71.42 109.279 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.6 p -105.97 134.62 48.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 73.02 110.01 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 845' ' ' ARG . . . . . 0.555 ' CG ' ' CE1' ' A' ' 863' ' ' PHE . 20.0 mmm180 -107.03 150.93 40.44 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 61.1 110.284 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.36 1.165 0 O-C-N 124.499 1.789 . . . . 73.3 111.026 179.956 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 4.1 m-30 . . . . . 0 N--CA 1.453 -0.296 0 CA-C-O 120.523 0.201 . . . . 61.24 110.999 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -124.65 122.11 36.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.473 1.108 . . . . 74.55 110.299 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 858' ' ' LYS . . . . . 0.583 ' HD2' HG21 ' A' ' 875' ' ' ILE . 17.9 mtmt -98.01 97.54 9.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 75.22 109.3 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 26.3 ttt180 -81.46 5.44 17.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 71.35 110.236 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 860' ' ' ALA . . . . . 0.452 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -175.1 159.62 2.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 61.43 109.287 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 861' ' ' LYS . . . . . 0.447 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 0.1 OUTLIER -105.16 164.64 11.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 51.34 109.288 -179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.511 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -143.11 139.46 27.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 73.45 109.309 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 863' ' ' PHE . . . . . 0.555 ' CE1' ' CG ' ' A' ' 845' ' ' ARG . 3.4 m-85 -141.02 177.56 7.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.089 . . . . 75.23 111.013 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 864' ' ' CYS . . . . . 0.414 ' HB2' ' NE1' ' A' ' 873' ' ' TRP . 4.8 t -75.3 144.7 42.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 74.3 108.291 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -84.95 -14.02 48.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 52.44 109.281 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 866' ' ' ARG . . . . . 0.404 ' NE ' ' HA ' ' A' ' 866' ' ' ARG . 2.4 mmp_? -54.45 170.24 0.16 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.115 . . . . 73.31 110.298 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 13.2 tm0? -46.25 -56.4 5.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 61.34 110.299 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -40.63 133.73 1.94 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 70.34 109.324 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 5.9 t -103.19 -29.55 11.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.142 . . . . 72.11 108.322 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 29.4 p -91.42 34.61 0.95 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 73.24 110.005 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 871' ' ' HIS . . . . . 0.563 ' CD2' ' HG3' ' A' ' 812' ' ' LYS . 5.5 t-160 -114.18 101.85 9.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 72.14 109.593 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 5.0 p-10 -103.88 132.27 50.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 71.15 109.273 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.599 ' CH2' ' HA ' ' A' ' 817' ' ' ALA . 22.5 m0 -90.71 -55.76 3.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 72.22 108.013 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -158.6 -135.36 1.86 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.443 1.089 . . . . 70.54 111.032 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.583 HG21 ' HD2' ' A' ' 858' ' ' LYS . 1.2 pp -143.73 173.72 5.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 0.778 . . . . 60.01 109.32 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.459 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -114.29 112.93 23.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 74.45 109.633 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.493 ' CG1' HD13 ' A' ' 875' ' ' ILE . 1.4 m -120.25 -175.81 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 74.21 109.27 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 18.1 tttp -144.38 144.77 31.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 72.41 109.259 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.526 ' CD2' HG22 ' A' ' 881' ' ' THR . 4.4 t80 -145.21 163.02 35.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.563 1.165 . . . . 74.42 110.988 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 880' ' ' LYS . . . . . 0.426 ' C ' ' O ' ' A' ' 879' ' ' TYR . 70.6 mmtt -37.76 -66.56 0.24 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.564 1.165 . . . . 73.22 109.307 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 881' ' ' THR . . . . . 0.603 HG23 ' H ' ' A' ' 882' ' ' PHE . 0.1 OUTLIER -37.99 -78.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 64.23 110.387 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 882' ' ' PHE . . . . . 0.603 ' H ' HG23 ' A' ' 881' ' ' THR . 24.6 m-85 -151.3 173.95 13.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.462 1.101 . . . . 74.22 111.038 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -98.13 99.4 10.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 75.45 110.336 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.545 HG23 ' CE ' ' A' ' 923' ' ' MET . 1.3 pp -137.61 161.01 62.83 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 65.22 109.33 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 885' ' ' PRO . . . . . 0.401 ' CB ' ' O ' ' A' ' 875' ' ' ILE . 18.3 Cg_endo -74.99 165.43 31.35 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.444 1.76 . . . . 64.52 110.998 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 1.197 HG22 ' CE1' ' A' ' 830' ' ' HIS . 88.0 t -125.66 147.79 30.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 71.2 109.297 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.548 HG21 ' CE2' ' A' ' 892' ' ' PHE . 10.8 mt -133.54 161.82 40.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.459 1.099 . . . . 72.12 109.291 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 25.8 mttm -98.75 172.36 7.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.148 . . . . 72.45 109.29 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.561 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 2.2 tp -74.89 -44.79 44.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 72.24 109.244 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -86.46 8.71 20.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 74.12 110.32 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 891' ' ' SER . . . . . 0.496 ' HB3' HG22 ' A' ' 887' ' ' ILE . 11.7 t -70.95 -37.54 72.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 65.21 109.996 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 892' ' ' PHE . . . . . 0.548 ' CE2' HG21 ' A' ' 887' ' ' ILE . 1.3 p90 -140.45 162.14 36.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 64.33 110.987 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.814 HG11 ' HZ1' ' A' ' 814' ' ' LYS . 1.5 m -95.14 167.14 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 74.23 109.3 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.741 HG23 ' HG ' ' A' ' 808' ' ' LEU . 0.9 OUTLIER -124.32 113.44 36.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 71.1 109.324 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 6.5 tt0 -116.82 122.17 43.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 73.43 110.305 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.462 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -71.07 141.69 50.86 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 75.25 109.31 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.55 -7.28 10.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 71.45 109.288 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -94.67 -10.67 31.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 62.45 109.256 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 899' ' ' THR . . . . . 0.501 ' OG1' HG23 ' A' ' 901' ' ' VAL . 2.0 p -137.23 -47.5 0.58 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 75.23 110.43 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 96.34 13.64 47.66 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.543 1.152 . . . . 64.5 111.01 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 901' ' ' VAL . . . . . 0.501 HG23 ' OG1' ' A' ' 899' ' ' THR . 17.9 t -84.23 114.82 25.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.508 0.77 . . . . 55.35 109.26 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 2.4 pt20 -94.35 145.92 24.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 71.34 110.295 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.4 m -153.32 144.84 23.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 73.41 110.389 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 904' ' ' LEU . . . . . 0.447 ' O ' HD12 ' A' ' 904' ' ' LEU . 0.4 OUTLIER -118.69 116.14 25.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 71.22 109.305 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 5.1 m-30 -63.78 -177.49 0.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 63.3 110.959 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 15.9 m -117.27 -53.76 2.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 74.54 109.992 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 907' ' ' LYS . . . . . 0.402 ' HD3' ' CZ3' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -128.96 158.57 38.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 72.31 109.279 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 908' ' ' TRP . . . . . 0.561 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 3.1 m-90 -68.24 -29.93 68.86 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.997 -1.112 . . . . 63.34 107.997 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 5.5 pttp -43.5 -29.62 0.48 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 75.45 109.293 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -97.28 45.65 1.04 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 75.22 109.299 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 911' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 908' ' ' TRP . 44.0 p90 -77.46 134.64 38.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 70.04 111.01 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 31.8 m80 -111.39 14.75 21.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 74.31 109.564 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -106.51 -172.87 2.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 72.35 110.999 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 914' ' ' GLU . . . . . 0.413 ' O ' ' CG2' ' A' ' 825' ' ' VAL . 8.8 pt-20 -139.26 160.58 39.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 65.15 110.286 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 915' ' ' LYS . . . . . 0.541 ' HA ' HG23 ' A' ' 825' ' ' VAL . 0.1 OUTLIER -70.03 125.95 28.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 54.32 109.291 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.503 HG23 ' HD2' ' A' ' 917' ' ' PRO . 24.8 mt -135.2 140.22 34.01 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 73.44 109.313 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.503 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -74.95 125.98 9.7 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.453 1.765 . . . . 72.21 110.995 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 0.453 ' CZ ' HG21 ' A' ' 884' ' ' ILE . 3.8 t80 -62.27 120.38 10.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 75.4 110.969 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 -95.92 128.85 35.89 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 73.53 109.279 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 920' ' ' PRO . . . . . 0.561 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.0 Cg_endo -75.02 -17.65 19.33 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.504 1.791 . . . . 53.43 110.96 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.52 -23.57 66.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 72.25 109.268 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 922' ' ' GLU . . . . . 0.727 ' HB2' HD22 ' A' ' 834' ' ' LEU . 2.0 mt-10 -89.87 -24.69 21.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.145 . . . . 64.25 110.296 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 923' ' ' MET . . . . . 0.545 ' CE ' HG23 ' A' ' 884' ' ' ILE . 23.6 mtp -64.37 -43.21 95.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 71.42 110.969 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 3.0 m -161.1 167.11 26.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 71.32 110.014 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 925' ' ' LYS . . . . . 0.477 ' HA ' ' CE ' ' A' ' 925' ' ' LYS . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 74.34 109.27 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 805' ' ' ASN . . . . . . . . . . . . . 3.0 t30 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.31 -0.626 . . . . 64.51 109.31 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.825 ' HD2' HG12 ' A' ' 894' ' ' VAL . 17.0 ttpt -125.44 150.73 47.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 64.52 109.301 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.42 ' O ' ' N ' ' A' ' 895' ' ' GLU . 25.3 ttpt -96.78 157.82 15.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 73.01 109.284 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.451 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.0 mp -129.75 143.17 50.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 70.21 109.324 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 7.8 mp -124.12 171.31 9.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 54.25 109.28 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.452 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.8 t -104.48 114.64 29.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 72.42 108.298 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 811' ' ' ARG . . . . . 0.447 ' HG3' HD22 ' A' ' 904' ' ' LEU . 0.1 OUTLIER -49.9 -22.23 1.44 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 75.15 110.293 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 812' ' ' LYS . . . . . . . . . . . . . 26.4 mmmt -47.32 -77.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 53.2 109.294 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 9.0 p -118.07 22.96 11.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 73.43 108.288 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.9 mmmm 47.44 70.18 0.44 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 72.44 109.322 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -137.08 147.85 46.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 54.14 109.307 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.626 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.7 tm? -40.31 137.04 1.12 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 64.42 109.275 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.576 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -126.35 -46.69 1.62 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 53.13 109.309 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 818' ' ' CYS . . . . . 0.405 ' HB2' HG11 ' A' ' 833' ' ' VAL . 3.7 p -172.3 -173.16 1.03 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 62.44 108.317 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 84.4 m-85 -131.24 147.86 52.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 73.32 110.991 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.572 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -65.01 -21.92 66.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 71.3 110.397 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -71.57 -6.24 39.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 72.22 109.245 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 822' ' ' ASP . . . . . 0.629 ' HA ' HH21 ' A' ' 824' ' ' ARG . 0.7 OUTLIER -130.77 9.03 4.93 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 44.24 109.294 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 0.944 HG23 ' CG2' ' A' ' 833' ' ' VAL . 0.9 OUTLIER -97.72 123.09 49.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.46 1.1 . . . . 74.41 109.303 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 824' ' ' ARG . . . . . 0.966 ' NH1' HD13 ' A' ' 834' ' ' LEU . 4.5 mtm180 -136.54 125.62 24.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 73.44 110.297 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.625 HG12 ' O ' ' A' ' 830' ' ' HIS . 3.1 m -95.6 153.73 3.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 62.22 109.33 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.845 HG21 ' CE1' ' A' ' 879' ' ' TYR . 6.4 mt -97.47 85.89 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 41.45 109.261 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 18.4 mm-40 65.77 25.64 11.36 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 75.34 110.304 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 828' ' ' GLU . . . . . 0.463 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 18.1 mt-10 63.58 40.55 7.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 73.32 110.31 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 60.5 m -112.39 -37.56 4.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 61.34 108.312 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 0.689 ' HB3' HG13 ' A' ' 886' ' ' VAL . 1.0 OUTLIER -138.14 160.34 39.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 74.44 109.611 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 831' ' ' TYR . . . . . 0.577 ' HA ' HG12 ' A' ' 825' ' ' VAL . 7.4 m-85 -114.31 103.94 11.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.451 1.094 . . . . 71.3 111.029 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 832' ' ' THR . . . . . 0.833 HG23 ' O ' ' A' ' 885' ' ' PRO . 2.9 m -121.1 161.25 22.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 62.23 110.39 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 0.944 ' CG2' HG23 ' A' ' 823' ' ' VAL . 74.7 t -135.44 144.47 33.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 73.44 109.313 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.966 HD13 ' NH1' ' A' ' 824' ' ' ARG . 3.8 mp -107.93 168.42 9.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 64.22 109.267 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 106.73 128.98 6.13 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.516 1.135 . . . . 75.5 111.041 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -58.45 -27.66 64.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 0.746 . . . . 63.43 109.317 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -55.91 -39.82 72.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.13 . . . . 74.31 109.277 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 14.2 t80 -85.95 -14.36 44.91 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 71.11 110.995 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 22.5 mtmt -70.15 -33.03 71.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 74.41 109.315 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -87.69 -7.88 56.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 75.03 110.321 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 3.2 t -78.98 -29.45 43.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 75.2 108.336 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.468 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 1.1 p90 -118.12 -169.96 1.79 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 75.34 111.034 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.52 HG22 ' O ' ' A' ' 863' ' ' PHE . 8.0 m -146.38 158.23 11.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 45.32 109.307 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 7.2 p -124.45 114.18 19.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 75.23 110.002 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 845' ' ' ARG . . . . . 0.7 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 0.5 OUTLIER -94.32 116.36 66.32 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 72.44 110.249 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.174 0 O-C-N 124.454 1.765 . . . . 72.22 111.022 179.979 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 856' ' ' PHE . . . . . 0.582 ' CE2' ' NE2' ' A' ' 830' ' ' HIS . 6.5 m-30 . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.507 0.194 . . . . 71.03 111.021 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -128.75 109.83 11.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 74.12 110.281 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 858' ' ' LYS . . . . . 0.554 ' HD2' HG21 ' A' ' 875' ' ' ILE . 5.9 mtmm -96.5 112.7 24.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 74.3 109.332 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 40.7 mtp180 -104.91 13.29 31.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 65.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 860' ' ' ALA . . . . . 0.7 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -173.01 148.21 1.71 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 54.34 109.304 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -106.41 134.46 49.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 65.32 109.248 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.521 HG21 ' HB3' ' A' ' 885' ' ' PRO . 1.1 pp -105.56 149.39 9.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 72.25 109.289 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 863' ' ' PHE . . . . . 0.57 ' CE1' ' HG3' ' A' ' 845' ' ' ARG . 32.9 m-85 -145.51 177.61 8.73 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 74.32 111.032 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 864' ' ' CYS . . . . . 0.541 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 8.3 t -73.73 143.76 45.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.567 1.167 . . . . 62.55 108.315 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 865' ' ' ALA . . . . . 0.449 ' HB2' ' O ' ' A' ' 842' ' ' PHE . . . -87.63 -20.91 25.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 62.15 109.315 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 3.5 mmp_? -60.54 -177.97 0.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 34.42 110.309 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 21.8 mp0 -44.43 -28.3 0.54 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 61.22 110.313 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 33.5 m-80 -82.65 116.67 22.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 73.13 109.353 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 8.7 p -111.28 -46.87 3.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 64.04 108.31 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 2.1 t -63.63 -13.42 42.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 44.01 109.981 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 63.7 m170 -84.88 113.57 21.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 74.11 109.545 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -96.61 134.5 39.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 74.45 109.296 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.541 ' CZ2' ' SG ' ' A' ' 864' ' ' CYS . 36.6 m0 -88.62 -42.25 12.13 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.968 -1.123 . . . . 74.54 107.968 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -161.44 -137.34 2.18 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.489 1.118 . . . . 75.12 111.035 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.554 HG21 ' HD2' ' A' ' 858' ' ' LYS . 1.4 pp -140.07 171.98 12.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.443 0.731 . . . . 74.14 109.329 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.47 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.6 t60 -109.39 117.55 34.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 71.34 109.621 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.535 ' CG1' HD13 ' A' ' 875' ' ' ILE . 1.2 m -142.84 173.48 6.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 70.51 109.315 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 14.7 tttt -119.74 135.93 54.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 75.2 109.323 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.845 ' CE1' HG21 ' A' ' 826' ' ' ILE . 28.7 t80 -150.69 146.34 26.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.465 1.103 . . . . 73.04 111.0 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 880' ' ' LYS . . . . . 0.556 ' HG2' ' CD1' ' A' ' 879' ' ' TYR . 64.4 mmtt 53.65 46.74 25.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 74.05 109.29 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 881' ' ' THR . . . . . 0.652 HG23 ' O ' ' A' ' 881' ' ' THR . 0.6 OUTLIER 50.89 22.4 1.16 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 71.03 110.388 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 882' ' ' PHE . . . . . 0.547 ' CG ' ' O ' ' A' ' 880' ' ' LYS . 15.6 m-85 -122.1 144.54 48.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 54.05 111.006 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 883' ' ' GLU . . . . . 0.536 ' O ' HG23 ' A' ' 884' ' ' ILE . 7.2 tp10 -106.07 108.95 20.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 74.52 110.305 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.643 ' HB ' HG21 ' A' ' 832' ' ' THR . 1.3 pp -159.06 152.23 18.59 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 71.13 109.303 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 885' ' ' PRO . . . . . 0.833 ' O ' HG23 ' A' ' 832' ' ' THR . 18.3 Cg_endo -75.0 147.66 34.21 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.526 1.803 . . . . 71.32 110.991 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 0.863 ' O ' HD13 ' A' ' 887' ' ' ILE . 5.9 t -100.54 141.95 16.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 71.2 109.324 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.863 HD13 ' O ' ' A' ' 886' ' ' VAL . 2.6 mm -133.97 -179.22 3.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 75.23 109.267 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.709 ' H ' HG22 ' A' ' 887' ' ' ILE . 19.2 pttt -126.46 -172.77 2.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 75.12 109.291 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.444 HG21 ' C ' ' A' ' 907' ' ' LYS . 1.2 tt -85.05 -36.46 11.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 74.44 109.294 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 12.5 pt-20 -90.55 34.74 0.88 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 73.53 110.304 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 891' ' ' SER . . . . . 0.462 ' CB ' HG22 ' A' ' 887' ' ' ILE . 0.9 OUTLIER -104.05 -33.0 8.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 73.22 109.991 179.996 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -146.49 165.03 30.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 73.21 111.001 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.531 HG12 HD23 ' A' ' 904' ' ' LEU . 1.0 OUTLIER -95.09 165.23 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 73.11 109.324 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.825 HG12 ' HD2' ' A' ' 806' ' ' LYS . 0.9 OUTLIER -121.12 108.23 22.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.528 1.143 . . . . 51.41 109.287 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 895' ' ' GLU . . . . . 0.453 ' CG ' ' HB3' ' A' ' 902' ' ' GLN . 23.7 tt0 -111.12 119.59 39.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 64.4 110.27 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.456 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -74.25 140.73 45.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 61.31 109.299 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.08 -5.2 10.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 70.41 109.256 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -95.75 -20.29 18.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 34.31 109.302 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 899' ' ' THR . . . . . 0.621 ' OG1' HG23 ' A' ' 901' ' ' VAL . 2.2 p -126.41 -44.61 1.7 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 72.21 110.393 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.456 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 93.0 16.27 48.48 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.501 1.126 . . . . 64.21 111.003 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 901' ' ' VAL . . . . . 0.621 HG23 ' OG1' ' A' ' 899' ' ' THR . 5.4 t -89.73 116.85 31.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.775 . . . . 73.53 109.333 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 902' ' ' GLN . . . . . 0.453 ' HB3' ' CG ' ' A' ' 895' ' ' GLU . 0.7 OUTLIER -101.48 148.18 25.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 61.44 110.27 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 903' ' ' THR . . . . . 0.417 ' O ' ' HA ' ' A' ' 893' ' ' VAL . 17.3 m -153.82 159.88 42.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 73.54 110.412 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 904' ' ' LEU . . . . . 0.531 HD23 HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -132.02 112.07 12.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 73.4 109.294 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 905' ' ' TYR . . . . . 0.44 ' HE2' HG21 ' A' ' 894' ' ' VAL . 60.3 m-85 -69.19 175.65 3.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 63.11 111.02 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 1.6 p -110.79 -58.62 2.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 74.03 109.982 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 907' ' ' LYS . . . . . 0.444 ' C ' HG21 ' A' ' 889' ' ' ILE . 0.0 OUTLIER -113.15 169.25 9.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 62.24 109.285 -179.942 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 908' ' ' TRP . . . . . 0.577 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 3.3 m-90 -68.07 -10.24 52.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.127 . . . . 74.25 108.003 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 909' ' ' LYS . . . . . 0.422 ' N ' ' HD2' ' A' ' 909' ' ' LYS . 7.3 mmmm -75.7 -37.67 59.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.122 . . . . 64.22 109.323 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -75.66 -2.8 31.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 53.24 109.362 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 911' ' ' PHE . . . . . 0.577 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -63.48 155.49 29.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 60.23 110.96 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 8.1 m-70 -133.0 13.02 4.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 64.2 109.623 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 913' ' ' PHE . . . . . 0.433 ' HD2' ' HH ' ' A' ' 831' ' ' TYR . 91.5 m-85 -80.88 -172.08 3.51 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.542 1.151 . . . . 70.31 110.998 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -139.35 157.69 45.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 64.23 110.343 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 915' ' ' LYS . . . . . 0.463 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 0.4 OUTLIER -75.05 125.52 29.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 72.12 109.325 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.531 HG23 ' HD2' ' A' ' 917' ' ' PRO . 25.7 mt -134.04 140.51 36.46 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 74.21 109.316 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.531 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.01 124.73 8.84 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.498 1.788 . . . . 62.24 110.976 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 0.569 ' CE1' HD21 ' A' ' 834' ' ' LEU . 6.2 t80 -79.46 95.46 5.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.13 . . . . 71.32 110.98 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -75.75 136.67 70.41 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.14 . . . . 73.44 109.3 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 920' ' ' PRO . . . . . 0.501 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.02 -11.58 21.45 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.473 1.775 . . . . 71.32 110.977 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -74.52 -27.22 60.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 51.53 109.315 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 922' ' ' GLU . . . . . 0.813 ' HB2' HD22 ' A' ' 834' ' ' LEU . 1.5 mt-10 -79.89 -52.43 7.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.429 1.081 . . . . 75.42 110.302 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 923' ' ' MET . . . . . 0.489 ' HA ' HD23 ' A' ' 834' ' ' LEU . 18.7 ttm -38.36 -52.87 1.53 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 62.12 111.045 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.0 m -159.59 162.18 35.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 70.35 109.99 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 2.4 tppp? . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 70.45 109.248 -179.969 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 805' ' ' ASN . . . . . 0.634 ' OD1' ' HB2' ' A' ' 821' ' ' ALA . 3.7 t30 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.28 -0.637 . . . . 74.24 109.28 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.765 ' HD2' HG12 ' A' ' 894' ' ' VAL . 12.6 ttpt -133.56 152.82 51.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.105 . . . . 72.23 109.274 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.666 ' HG3' HD23 ' A' ' 816' ' ' LEU . 28.4 ttpt -97.12 160.64 14.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 72.22 109.276 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.825 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.4 mp -127.72 149.67 50.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.095 . . . . 64.53 109.323 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 809' ' ' LEU . . . . . 0.447 HD23 ' C ' ' A' ' 814' ' ' LYS . 5.6 mp -126.74 166.64 17.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.111 . . . . 73.23 109.262 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.5 OUTLIER -104.09 109.9 21.87 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 1.127 . . . . 74.34 108.324 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 811' ' ' ARG . . . . . 0.48 ' HG3' HD22 ' A' ' 904' ' ' LEU . 0.0 OUTLIER -44.41 -26.06 0.31 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.43 1.081 . . . . 71.41 110.26 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 812' ' ' LYS . . . . . 0.526 ' HZ2' ' CD2' ' A' ' 871' ' ' HIS . 0.4 OUTLIER -44.11 -78.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 75.0 109.305 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 44.4 t -115.27 20.54 14.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 50.51 108.28 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.447 ' C ' HD23 ' A' ' 809' ' ' LEU . 5.5 mmmm 48.68 66.14 1.16 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 75.11 109.29 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -134.43 146.3 49.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.548 1.155 . . . . 74.31 109.289 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.672 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.3 tm? -40.32 137.92 0.98 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 63.13 109.282 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.598 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -124.75 -44.54 1.95 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 74.14 109.294 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 6.2 p -172.7 -172.68 0.91 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 71.0 108.28 -179.933 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 819' ' ' TYR . . . . . 0.774 ' O ' HG23 ' A' ' 823' ' ' VAL . 97.4 m-85 -129.77 144.61 51.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 74.34 110.999 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.581 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -65.22 -22.72 66.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 53.25 110.379 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 821' ' ' ALA . . . . . 0.634 ' HB2' ' OD1' ' A' ' 805' ' ' ASN . . . -60.75 -16.81 44.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 72.44 109.257 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 822' ' ' ASP . . . . . 0.412 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 29.2 m-20 -111.1 -29.37 7.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 75.31 109.293 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 1.086 HG22 ' CG1' ' A' ' 833' ' ' VAL . 11.6 t -72.81 108.85 4.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 61.54 109.267 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -125.64 128.87 48.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 73.31 110.296 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.411 ' H ' HG22 ' A' ' 825' ' ' VAL . 5.2 m -75.92 140.46 17.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 54.33 109.282 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.693 HG22 ' O ' ' A' ' 826' ' ' ILE . 2.8 mt -82.42 82.96 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 60.33 109.318 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 10.7 mt-10 55.95 26.75 10.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.142 . . . . 73.41 110.277 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 828' ' ' GLU . . . . . 0.42 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 29.1 mt-10 75.27 50.66 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 74.51 110.334 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 28.1 t -116.99 -42.62 2.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 42.34 108.307 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 0.762 ' HB3' HG13 ' A' ' 886' ' ' VAL . 0.2 OUTLIER -166.88 164.28 16.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 63.45 109.595 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 831' ' ' TYR . . . . . 0.462 ' C ' ' CG2' ' A' ' 832' ' ' THR . 12.8 m-85 -93.77 124.96 38.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 74.15 110.993 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 832' ' ' THR . . . . . 0.462 ' CG2' ' C ' ' A' ' 831' ' ' TYR . 7.2 p -151.32 136.76 17.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 63.32 110.415 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 1.086 ' CG1' HG22 ' A' ' 823' ' ' VAL . 0.8 OUTLIER -103.63 172.55 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 60.04 109.302 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.736 HD13 ' HB2' ' A' ' 922' ' ' GLU . 1.8 mt -122.68 -178.44 3.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 61.32 109.329 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 835' ' ' GLY . . . . . 0.592 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 79.36 134.23 1.04 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.5 1.125 . . . . 64.24 110.969 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 836' ' ' ASP . . . . . 0.408 ' CB ' ' HE3' ' A' ' 839' ' ' LYS . 2.1 m-20 -71.3 -11.96 61.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 0.784 . . . . 73.14 109.284 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -48.45 -39.76 23.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 72.34 109.31 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 838' ' ' PHE . . . . . 0.595 ' CD1' ' C ' ' A' ' 838' ' ' PHE . 0.8 OUTLIER -86.46 -23.81 25.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 65.52 110.967 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 839' ' ' LYS . . . . . 0.595 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 3.8 mtmp? -61.58 -17.86 56.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 73.21 109.316 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.6 pt-20 -100.59 -7.77 23.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 54.43 110.282 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 841' ' ' CYS . . . . . 0.431 ' O ' ' HB3' ' A' ' 865' ' ' ALA . 5.6 m -93.18 -15.75 25.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 61.54 108.312 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.595 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.3 OUTLIER -122.92 -170.37 2.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 75.21 111.023 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.498 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 2.8 m -147.43 166.02 5.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 65.23 109.295 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.9 p -144.21 138.71 28.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 73.34 109.964 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 14.9 mmm-85 -121.43 125.96 26.67 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.437 1.086 . . . . 73.55 110.305 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.141 0 O-C-N 124.488 1.783 . . . . 71.04 110.986 -179.969 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 CA-C-O 120.475 0.179 . . . . 72.13 111.01 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 10.4 mt-10 -90.04 104.18 16.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 61.42 110.312 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 858' ' ' LYS . . . . . 0.601 ' HB3' HG12 ' A' ' 877' ' ' VAL . 10.0 pttp -111.15 133.25 53.66 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 63.51 109.311 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 6.9 tpp85 -132.32 14.9 4.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 75.33 110.27 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 860' ' ' ALA . . . . . 0.571 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -176.49 164.45 2.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 73.42 109.334 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 861' ' ' LYS . . . . . 0.486 ' HG3' HG22 ' A' ' 875' ' ' ILE . 3.2 mptt -109.87 170.0 8.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 64.2 109.331 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.488 HG23 ' N ' ' A' ' 876' ' ' HIS . 0.9 OUTLIER -142.89 145.82 22.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 51.43 109.308 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 863' ' ' PHE . . . . . 0.468 ' HB2' ' CG2' ' A' ' 843' ' ' VAL . 19.8 m-85 -145.84 167.94 22.02 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 72.14 110.967 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 864' ' ' CYS . . . . . 0.554 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 5.8 t -66.94 139.83 57.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 64.21 108.282 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 865' ' ' ALA . . . . . 0.449 ' HB2' ' C ' ' A' ' 842' ' ' PHE . . . -87.15 -15.62 37.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 54.13 109.302 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 12.8 mmm180 -57.28 -175.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 73.02 110.334 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 16.7 tp60 -54.19 -24.41 18.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 74.31 110.323 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 9.6 m120 -96.03 104.72 16.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 73.12 109.288 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 1.9 t -107.84 -21.85 12.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 33.34 108.325 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 9.3 t -68.27 -8.67 41.44 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.485 1.116 . . . . 64.42 109.992 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 871' ' ' HIS . . . . . 0.526 ' CD2' ' HZ2' ' A' ' 812' ' ' LYS . 43.6 t60 -91.78 134.88 34.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 72.11 109.586 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 872' ' ' ASP . . . . . 0.413 ' OD2' ' N ' ' A' ' 872' ' ' ASP . 0.5 OUTLIER -103.93 111.47 24.02 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 74.34 109.266 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.554 ' CZ2' ' SG ' ' A' ' 864' ' ' CYS . 13.2 m0 -68.6 -67.24 0.48 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 74.44 108.033 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -146.47 -130.42 2.12 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.5 1.125 . . . . 31.31 111.038 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.746 HD13 HG13 ' A' ' 877' ' ' VAL . 1.9 pp -147.82 154.69 10.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 0.763 . . . . 74.42 109.326 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.571 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.7 t60 -91.35 115.97 28.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 74.33 109.629 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.746 HG13 HD13 ' A' ' 875' ' ' ILE . 26.5 m -121.88 155.89 26.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 73.23 109.316 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 878' ' ' LYS . . . . . 0.466 ' HD2' ' CB ' ' A' ' 883' ' ' GLU . 8.1 tttm -156.01 144.96 20.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 74.24 109.319 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.647 ' OH ' HD11 ' A' ' 884' ' ' ILE . 0.5 OUTLIER -145.65 164.61 31.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 75.42 111.0 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 880' ' ' LYS . . . . . 0.429 ' O ' ' C ' ' A' ' 881' ' ' THR . 2.0 mptm? -39.17 -63.01 0.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 73.13 109.27 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 881' ' ' THR . . . . . 0.501 ' HB ' ' CE2' ' A' ' 879' ' ' TYR . 1.3 m -36.66 -74.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 74.44 110.388 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 882' ' ' PHE . . . . . 0.463 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 26.1 m-85 -143.58 173.21 11.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 73.35 110.975 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 883' ' ' GLU . . . . . 0.505 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 5.9 pt-20 -128.91 109.7 11.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 40.13 110.265 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.676 HD12 ' N ' ' A' ' 884' ' ' ILE . 0.3 OUTLIER -159.35 160.6 28.29 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 74.34 109.303 179.937 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 134.81 18.15 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.528 1.804 . . . . 74.41 110.984 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 0.762 HG13 ' HB3' ' A' ' 830' ' ' HIS . 84.7 t -111.83 109.32 28.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 74.12 109.295 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.717 HG22 ' H ' ' A' ' 888' ' ' LYS . 1.5 mt -104.84 -176.31 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 71.45 109.326 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.717 ' H ' HG22 ' A' ' 887' ' ' ILE . 8.0 ptpt -106.53 -177.89 3.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 64.41 109.255 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.514 HG21 ' C ' ' A' ' 907' ' ' LYS . 11.6 tt -87.78 -28.55 5.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.527 1.142 . . . . 75.41 109.279 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 890' ' ' GLU . . . . . 0.436 ' HG3' ' CD ' ' A' ' 888' ' ' LYS . 6.7 pt-20 -90.74 32.94 0.94 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 54.31 110.287 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 891' ' ' SER . . . . . 0.422 ' OG ' HG22 ' A' ' 887' ' ' ILE . 1.9 m -102.78 -24.0 13.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 63.23 110.001 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.4 p90 -157.94 169.93 23.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 75.34 111.023 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.669 HG12 ' HB3' ' A' ' 904' ' ' LEU . 1.2 m -95.89 166.59 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 65.32 109.264 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.825 HG13 ' HG ' ' A' ' 808' ' ' LEU . 1.3 t -126.06 110.79 24.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 73.21 109.31 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 895' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 807' ' ' LYS . 15.4 tt0 -114.2 121.71 44.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 63.41 110.284 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -69.96 143.55 52.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 74.3 109.27 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -87.85 -8.14 10.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 52.13 109.301 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -100.75 -14.69 17.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 61.21 109.303 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 13.4 p -126.45 -47.5 1.58 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 72.44 110.388 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.454 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 90.6 13.56 59.51 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.455 1.097 . . . . 74.02 111.016 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 20.3 t -84.32 108.33 16.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.486 0.756 . . . . 74.43 109.316 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 27.1 pt20 -91.85 137.0 32.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 74.05 110.327 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 21.6 m -140.32 154.28 46.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 64.25 110.41 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 904' ' ' LEU . . . . . 0.669 ' HB3' HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -133.59 113.49 12.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 61.51 109.274 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 90.6 m-85 -82.18 -170.42 2.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 72.33 110.964 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 77.8 p -122.81 -52.24 1.9 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.515 1.134 . . . . 75.24 109.984 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 907' ' ' LYS . . . . . 0.514 ' C ' HG21 ' A' ' 889' ' ' ILE . 0.1 OUTLIER -121.5 161.68 21.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.168 . . . . 73.45 109.315 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 908' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -71.53 -20.72 62.0 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.955 -1.128 . . . . 73.24 107.955 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 909' ' ' LYS . . . . . 0.468 ' HG3' ' CG ' ' A' ' 907' ' ' LYS . 5.4 mtpt -48.04 -26.86 1.98 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 71.31 109.284 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -90.7 37.86 0.93 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 51.55 109.304 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 911' ' ' PHE . . . . . 0.593 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 23.3 p90 -74.72 132.24 41.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.11 . . . . 74.15 110.991 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 33.6 m80 -125.69 3.43 7.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 71.41 109.592 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 913' ' ' PHE . . . . . 0.443 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 0.5 OUTLIER -81.34 -165.61 0.98 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 63.44 110.984 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 -133.82 149.68 51.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.102 . . . . 72.51 110.309 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 915' ' ' LYS . . . . . 0.42 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 4.9 ptpp? -64.48 124.06 20.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 63.4 109.273 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.65 HG23 ' HD2' ' A' ' 917' ' ' PRO . 36.2 mt -133.08 141.29 40.31 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 72.1 109.316 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.65 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.4 Cg_endo -74.98 141.1 26.29 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.494 1.786 . . . . 74.05 111.007 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 0.687 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 26.3 t80 -85.6 111.8 20.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.455 1.097 . . . . 73.41 110.972 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -83.32 125.21 74.83 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.488 1.118 . . . . 70.14 109.26 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 920' ' ' PRO . . . . . 0.463 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -75.03 -12.05 21.44 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.498 1.789 . . . . 71.42 110.997 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -72.49 -26.3 61.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.09 . . . . 65.41 109.322 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 922' ' ' GLU . . . . . 0.736 ' HB2' HD13 ' A' ' 834' ' ' LEU . 0.7 OUTLIER -81.8 -50.95 8.64 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 73.23 110.325 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 923' ' ' MET . . . . . . . . . . . . . 25.4 ttm -38.73 -55.57 1.46 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.56 1.162 . . . . 75.31 111.008 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 5.0 p -84.18 172.16 12.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 55.51 109.933 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 28.9 ttmt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 74.51 109.333 -179.997 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 805' ' ' ASN . . . . . . . . . . . . . 4.6 t30 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.27 -0.641 . . . . 50.45 109.27 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.825 ' HD2' HG12 ' A' ' 894' ' ' VAL . 15.2 ttpt -141.81 152.83 44.07 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.508 1.13 . . . . 75.24 109.289 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.542 ' HG3' HD23 ' A' ' 816' ' ' LEU . 18.7 ttpt -96.56 149.46 21.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 40.04 109.309 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.67 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.5 mp -123.86 143.11 50.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 74.23 109.279 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 6.5 mp -121.61 170.67 9.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 72.02 109.292 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.455 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.8 t -104.66 112.69 25.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 55.23 108.302 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 811' ' ' ARG . . . . . 0.546 ' HB2' HD23 ' A' ' 904' ' ' LEU . 0.1 OUTLIER -48.22 -23.35 0.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 73.03 110.313 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 812' ' ' LYS . . . . . 0.603 ' HG3' ' CD2' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -45.78 -77.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 75.14 109.352 179.948 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 4.0 t -119.16 22.2 11.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 64.3 108.267 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.3 mmmm 50.03 69.58 0.6 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 74.13 109.305 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 815' ' ' ALA . . . . . 0.401 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -136.82 144.6 43.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 64.54 109.312 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.719 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.5 tm? -39.88 137.46 0.93 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 61.43 109.345 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.56 ' N ' HD13 ' A' ' 816' ' ' LEU . . . -124.92 -48.9 1.74 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.503 1.127 . . . . 72.25 109.284 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.8 p -167.67 -173.33 2.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 41.44 108.288 -179.945 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 81.5 m-85 -131.32 146.87 52.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 71.32 110.989 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.741 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -63.79 -23.95 67.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 74.24 110.396 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -76.05 -7.69 55.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.426 1.079 . . . . 54.42 109.268 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 822' ' ' ASP . . . . . 0.4 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 2.1 t0 -122.32 -2.53 9.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 70.32 109.299 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 0.668 HG23 HG23 ' A' ' 833' ' ' VAL . 0.5 OUTLIER -93.81 126.68 46.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 72.01 109.282 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 824' ' ' ARG . . . . . 0.533 HH11 HD13 ' A' ' 834' ' ' LEU . 9.8 mtt180 -142.82 119.93 11.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 72.15 110.266 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.553 HG21 ' HA ' ' A' ' 828' ' ' GLU . 10.0 p -80.16 156.22 4.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 62.44 109.278 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.547 HG21 ' CE2' ' A' ' 879' ' ' TYR . 7.1 mt -103.96 80.33 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 51.42 109.313 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 62.29 47.7 5.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 73.12 110.329 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 828' ' ' GLU . . . . . 0.553 ' HA ' HG21 ' A' ' 825' ' ' VAL . 9.4 mt-10 49.09 34.77 6.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 61.15 110.296 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 829' ' ' CYS . . . . . 0.544 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 61.2 m -102.18 -42.56 6.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 71.23 108.32 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 0.544 ' CG ' ' O ' ' A' ' 829' ' ' CYS . 17.9 m170 -165.88 137.05 3.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 54.52 109.585 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 831' ' ' TYR . . . . . 0.484 ' CD1' ' HB ' ' A' ' 825' ' ' VAL . 23.1 m-85 -85.71 130.67 34.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 65.05 111.021 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 832' ' ' THR . . . . . 0.692 HG21 HD13 ' A' ' 884' ' ' ILE . 7.2 p -130.25 167.05 19.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.089 . . . . 73.33 110.39 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 0.668 HG23 HG23 ' A' ' 823' ' ' VAL . 9.1 t -131.88 143.31 40.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 71.51 109.285 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.726 HD22 ' HB2' ' A' ' 922' ' ' GLU . 3.2 mp -110.72 -179.71 3.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 63.53 109.317 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 98.23 113.93 3.31 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.517 1.136 . . . . 54.4 111.016 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -64.7 -15.66 61.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 0.776 . . . . 74.44 109.267 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -59.51 -42.07 91.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 72.01 109.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 838' ' ' PHE . . . . . 0.488 ' N ' ' CD1' ' A' ' 838' ' ' PHE . 2.3 m-30 -86.4 -11.8 50.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 75.44 111.0 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 839' ' ' LYS . . . . . 0.517 ' O ' ' CD1' ' A' ' 842' ' ' PHE . 52.2 mttt -66.02 -29.14 69.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 63.1 109.298 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -90.77 -14.05 32.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 75.01 110.33 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 841' ' ' CYS . . . . . 0.502 ' O ' ' HB3' ' A' ' 865' ' ' ALA . 35.9 m -73.77 -22.04 59.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 24.35 108.291 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.517 ' CD1' ' O ' ' A' ' 839' ' ' LYS . 1.6 p90 -118.16 -169.85 1.77 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 65.35 111.015 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.479 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 2.7 m -149.64 164.73 3.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 55.44 109.302 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.4 t -139.72 127.7 22.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 21.11 110.015 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 4.7 mmt180 -104.87 154.85 38.32 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 75.33 110.27 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.165 0 O-C-N 124.516 1.798 . . . . 74.25 111.013 179.986 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 9.4 m-30 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.525 0.203 . . . . 71.41 110.98 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -128.49 112.35 14.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 65.12 110.246 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 858' ' ' LYS . . . . . 0.712 ' H ' ' HZ3' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -66.65 146.12 54.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 71.5 109.297 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 36.9 mtp180 -123.76 18.98 9.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.15 . . . . 64.11 110.225 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 860' ' ' ALA . . . . . 0.518 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -168.34 136.77 2.26 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.109 . . . . 75.33 109.287 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 8.9 mptt -96.67 110.12 22.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 63.41 109.287 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.507 HD11 ' HB2' ' A' ' 873' ' ' TRP . 1.2 pp -89.49 135.82 25.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 73.05 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 78.5 m-85 -127.99 175.62 8.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 74.25 111.022 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 14.0 p -76.25 141.08 41.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 70.32 108.328 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 865' ' ' ALA . . . . . 0.502 ' HB3' ' O ' ' A' ' 841' ' ' CYS . . . -81.02 -15.42 56.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 65.11 109.336 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 19.1 mmm180 -54.0 -175.28 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 65.11 110.279 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 47.1 mt-30 -59.33 -60.29 4.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 71.01 110.279 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 6.2 t-20 -46.18 134.77 8.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.122 . . . . 74.22 109.306 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 51.2 m -108.25 -20.93 12.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 74.45 108.299 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 1.9 p -91.3 24.66 2.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.122 . . . . 63.21 109.991 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 871' ' ' HIS . . . . . 0.647 ' CE1' ' HE1' ' A' ' 873' ' ' TRP . 1.3 t-160 -121.44 104.36 9.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 71.41 109.608 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -101.67 154.49 18.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 74.12 109.251 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.647 ' HE1' ' CE1' ' A' ' 871' ' ' HIS . 26.6 m0 -99.85 -53.81 3.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 72.54 108.016 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -162.09 -137.27 2.16 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.458 1.099 . . . . 63.3 111.023 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.51 HD13 ' CG1' ' A' ' 877' ' ' VAL . 1.8 pp -142.74 163.41 17.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.491 0.759 . . . . 73.51 109.323 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.518 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 2.2 t60 -103.78 117.85 35.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 71.35 109.583 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.51 ' CG1' HD13 ' A' ' 875' ' ' ILE . 1.2 m -121.2 -175.99 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 55.33 109.294 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 878' ' ' LYS . . . . . 0.424 ' N ' HG23 ' A' ' 877' ' ' VAL . 50.5 tttp -137.84 146.81 43.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 74.25 109.31 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.547 ' CE2' HG21 ' A' ' 826' ' ' ILE . 5.8 t80 -132.82 149.93 52.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 74.12 110.969 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 25.7 mmtm -42.1 -29.7 0.25 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 73.21 109.254 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 881' ' ' THR . . . . . 0.405 ' N ' ' C ' ' A' ' 879' ' ' TYR . 19.9 m -75.0 -74.96 0.18 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 64.43 110.42 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 882' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -148.29 173.6 12.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 73.15 111.05 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 883' ' ' GLU . . . . . 0.438 ' O ' HG23 ' A' ' 884' ' ' ILE . 6.3 pt-20 -100.7 117.1 34.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 71.32 110.317 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.809 HG23 ' HE2' ' A' ' 923' ' ' MET . 1.4 pp -155.16 157.03 31.73 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 63.11 109.271 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 134.89 18.36 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.539 1.81 . . . . 60.33 111.003 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 0.454 HG12 HG22 ' A' ' 877' ' ' VAL . 0.2 OUTLIER -110.16 141.68 24.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.412 1.07 . . . . 74.31 109.278 -179.954 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.7 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.2 mt -125.28 179.76 2.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 74.45 109.31 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.7 ' H ' HG22 ' A' ' 887' ' ' ILE . 49.8 mtmt -98.69 -176.1 3.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 73.01 109.303 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.522 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 3.7 tp -90.22 -35.49 7.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 72.34 109.335 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 2.0 pp20? -98.83 15.45 25.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 70.03 110.322 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 891' ' ' SER . . . . . 0.516 ' CB ' HG22 ' A' ' 887' ' ' ILE . 2.8 t -75.87 -37.68 58.68 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 32.05 110.022 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.4 p90 -131.04 163.86 26.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 72.12 111.05 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.723 HG12 HD23 ' A' ' 904' ' ' LEU . 1.4 m -95.11 169.29 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 73.33 109.348 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.825 HG12 ' HD2' ' A' ' 806' ' ' LYS . 0.5 OUTLIER -126.32 105.98 15.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.519 1.137 . . . . 72.34 109.339 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 895' ' ' GLU . . . . . 0.434 ' N ' ' O ' ' A' ' 807' ' ' LYS . 11.2 tt0 -110.08 118.94 37.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 64.14 110.306 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.451 ' O ' ' N ' ' A' ' 900' ' ' GLY . 2.2 m-20 -69.92 142.98 52.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 72.32 109.317 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -87.65 -6.45 10.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 53.15 109.301 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -102.45 -13.36 17.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 53.41 109.277 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 9.9 p -129.23 -47.95 1.2 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 65.45 110.407 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.451 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 90.72 18.23 48.84 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.537 1.148 . . . . 21.0 110.99 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 25.0 t -87.95 109.54 19.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 0.772 . . . . 73.51 109.337 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -92.1 143.19 26.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 75.32 110.261 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 68.2 m -153.78 152.04 30.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 71.02 110.375 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 904' ' ' LEU . . . . . 0.723 HD23 HG12 ' A' ' 893' ' ' VAL . 0.2 OUTLIER -125.64 119.41 27.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 75.11 109.308 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 10.5 m-30 -74.14 -170.25 0.92 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 74.25 110.991 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 37.6 m -128.36 -44.43 1.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 75.35 110.051 179.94 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 2.5 tppt? -132.13 155.63 47.82 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.14 . . . . 75.43 109.304 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 908' ' ' TRP . . . . . 0.522 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 1.3 m-90 -64.75 -23.4 67.23 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.979 -1.119 . . . . 73.4 107.979 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 16.7 pttp -44.14 -27.4 0.39 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.534 1.146 . . . . 74.15 109.279 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 910' ' ' ASP . . . . . 0.415 ' N ' ' C ' ' A' ' 908' ' ' TRP . 46.9 m-20 -97.97 44.54 1.04 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 54.13 109.301 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 911' ' ' PHE . . . . . 0.461 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 50.7 p90 -77.84 130.55 36.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 61.45 110.954 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 912' ' ' HIS . . . . . 0.455 ' CG ' ' O ' ' A' ' 912' ' ' HIS . 71.7 t60 -116.59 21.18 13.64 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.423 1.077 . . . . 62.34 109.583 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 23.3 m-85 -123.32 -171.46 2.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 73.51 111.011 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 8.7 pt-20 -132.05 149.26 52.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 71.23 110.278 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 915' ' ' LYS . . . . . 0.503 ' HA ' HG13 ' A' ' 825' ' ' VAL . 0.7 OUTLIER -65.67 119.68 11.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 71.31 109.294 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.709 HG23 ' HD2' ' A' ' 917' ' ' PRO . 21.5 mt -122.38 142.36 36.91 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 74.2 109.316 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.709 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -74.98 115.85 4.41 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.537 1.809 . . . . 64.04 111.001 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 918' ' ' PHE . . . . . . . . . . . . . 5.3 t80 -50.21 116.09 1.71 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 64.32 110.965 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -88.08 125.95 62.54 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 74.04 109.256 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -14.68 21.05 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.448 1.762 . . . . 62.32 110.952 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -70.63 -27.2 63.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 73.41 109.274 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 922' ' ' GLU . . . . . 0.726 ' HB2' HD22 ' A' ' 834' ' ' LEU . 1.4 mt-10 -96.63 -21.43 17.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 72.51 110.319 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 923' ' ' MET . . . . . 0.809 ' HE2' HG23 ' A' ' 884' ' ' ILE . 2.3 ttt -69.38 -45.14 70.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 74.14 111.006 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 16.5 m -98.09 172.22 7.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 74.12 110.02 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 30.6 ttmt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 70.54 109.279 -179.982 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 805' ' ' ASN . . . . . 0.428 HD22 ' HD2' ' A' ' 819' ' ' TYR . 1.9 t30 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.276 -0.639 . . . . 62.41 109.276 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.775 ' HD2' HG12 ' A' ' 894' ' ' VAL . 9.7 ttpt -134.38 152.64 51.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 73.32 109.322 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.635 ' HD3' HD23 ' A' ' 816' ' ' LEU . 25.9 ttmt -96.83 161.6 13.78 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.095 . . . . 72.34 109.294 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.704 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.1 mp -124.94 158.05 34.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 64.04 109.244 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 809' ' ' LEU . . . . . 0.652 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.4 mp -134.33 166.52 22.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 64.35 109.224 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.45 ' O ' ' N ' ' A' ' 812' ' ' LYS . 3.4 t -104.43 105.73 15.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 61.54 108.258 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 811' ' ' ARG . . . . . 0.537 ' HD2' HD22 ' A' ' 904' ' ' LEU . 67.1 ttt180 -39.12 -29.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.452 1.095 . . . . 72.2 110.297 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 812' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 810' ' ' CYS . 0.2 OUTLIER -41.38 -78.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 72.04 109.322 179.955 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 96.0 m -117.2 19.81 13.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 53.4 108.307 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.652 ' C ' HD23 ' A' ' 809' ' ' LEU . 0.0 OUTLIER 50.8 65.25 1.53 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 63.44 109.332 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -128.55 146.45 50.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 72.44 109.237 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.726 ' C ' HD13 ' A' ' 816' ' ' LEU . 0.4 OUTLIER -39.88 134.71 1.4 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 70.14 109.337 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.595 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -117.36 -48.67 2.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 64.0 109.349 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 818' ' ' CYS . . . . . 0.798 ' SG ' HG11 ' A' ' 833' ' ' VAL . 0.6 OUTLIER -176.13 -167.57 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 75.2 108.255 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 819' ' ' TYR . . . . . 0.507 ' CZ ' ' HE2' ' A' ' 807' ' ' LYS . 37.7 m-85 -125.49 153.52 43.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.411 1.07 . . . . 64.32 111.039 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.745 HG22 ' H ' ' A' ' 806' ' ' LYS . 5.0 t -75.49 -18.73 59.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 45.22 110.369 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -77.38 -0.73 26.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 64.14 109.296 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -125.01 2.11 8.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 72.53 109.296 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 0.735 HG12 ' O ' ' A' ' 820' ' ' THR . 2.7 p -87.34 129.95 37.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 65.35 109.261 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 824' ' ' ARG . . . . . 0.497 ' CD ' ' O ' ' A' ' 823' ' ' VAL . 3.5 mmm180 -148.37 118.26 7.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 74.41 110.309 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.631 HG23 ' HA ' ' A' ' 915' ' ' LYS . 4.1 m -78.85 155.58 4.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 75.52 109.27 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.634 HG22 ' O ' ' A' ' 826' ' ' ILE . 4.9 mt -94.82 82.84 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 72.43 109.272 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 41.5 mm-40 52.29 36.07 18.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 64.25 110.322 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 828' ' ' GLU . . . . . 0.46 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 11.3 mt-10 67.09 45.66 1.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 54.51 110.312 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 829' ' ' CYS . . . . . 0.402 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 81.6 m -114.09 -39.67 3.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 64.51 108.331 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 0.462 ' HB3' HG23 ' A' ' 886' ' ' VAL . 30.8 m-70 -157.72 158.42 35.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 74.14 109.556 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 831' ' ' TYR . . . . . 0.514 ' HA ' HG12 ' A' ' 825' ' ' VAL . 0.1 OUTLIER -108.34 99.13 8.57 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 70.3 110.989 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 832' ' ' THR . . . . . 0.802 HG23 ' O ' ' A' ' 885' ' ' PRO . 2.6 m -114.74 -172.56 2.14 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 64.13 110.391 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 0.798 HG11 ' SG ' ' A' ' 818' ' ' CYS . 3.5 t -138.86 168.35 19.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 63.34 109.282 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.631 HD21 ' CZ ' ' A' ' 918' ' ' PHE . 6.1 mt -128.46 169.18 14.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 62.12 109.279 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 835' ' ' GLY . . . . . 0.597 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 95.48 132.89 7.15 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.475 1.109 . . . . 72.44 111.016 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 16.0 p-10 -65.31 -11.93 46.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 0.759 . . . . 73.1 109.305 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -52.4 -39.38 60.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 71.42 109.288 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 838' ' ' PHE . . . . . 0.597 ' CD1' ' C ' ' A' ' 838' ' ' PHE . 0.6 OUTLIER -85.77 -23.78 27.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 75.14 111.031 179.967 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 3.9 mtmp? -61.3 -24.39 66.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 73.41 109.31 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 18.5 pt-20 -100.93 -10.88 20.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 75.51 110.241 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 89.2 m -84.16 -32.55 24.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 74.31 108.297 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.549 ' CZ ' ' HG3' ' A' ' 885' ' ' PRO . 0.1 OUTLIER -121.69 -171.46 2.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 44.31 110.975 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.755 HG22 ' O ' ' A' ' 863' ' ' PHE . 5.5 m -148.24 163.87 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 64.51 109.328 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 7.3 p -137.52 127.65 26.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 70.15 110.007 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 845' ' ' ARG . . . . . 0.411 ' O ' ' HA ' ' A' ' 860' ' ' ALA . 5.3 mmm-85 -123.82 148.99 58.24 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 72.05 110.293 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.165 0 O-C-N 124.508 1.794 . . . . 74.14 111.033 179.971 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 . . . . . 0 N--CA 1.454 -0.259 0 CA-C-O 120.544 0.211 . . . . 74.1 110.995 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -134.11 95.35 3.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.086 . . . . 74.54 110.31 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 858' ' ' LYS . . . . . 0.555 ' CB ' HG12 ' A' ' 877' ' ' VAL . 0.0 OUTLIER -59.89 156.94 13.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 73.22 109.333 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 31.9 ttp85 -130.89 6.72 4.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 71.41 110.315 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 860' ' ' ALA . . . . . 0.48 ' O ' ' CB ' ' A' ' 876' ' ' HIS . . . -173.83 117.59 0.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 71.5 109.314 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 861' ' ' LYS . . . . . 0.643 ' HG3' HG22 ' A' ' 875' ' ' ILE . 12.4 mptt -67.32 165.69 15.86 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.508 1.13 . . . . 62.44 109.288 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.521 HG23 ' C ' ' A' ' 875' ' ' ILE . 1.2 pp -127.11 148.22 31.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 71.01 109.295 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 863' ' ' PHE . . . . . 0.755 ' O ' HG22 ' A' ' 843' ' ' VAL . 26.7 m-85 -149.12 153.73 38.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 75.31 111.029 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 864' ' ' CYS . . . . . 0.458 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 3.4 t -61.88 128.35 35.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 64.25 108.329 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 865' ' ' ALA . . . . . 0.493 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -68.61 -23.51 64.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 64.11 109.241 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 16.9 mmm180 -52.08 -178.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 63.34 110.283 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 16.5 tm0? -39.75 -44.23 1.53 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.5 1.125 . . . . 72.54 110.332 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 868' ' ' ASN . . . . . 0.406 ' HB3' ' ND1' ' A' ' 871' ' ' HIS . 69.4 m-80 -80.0 102.68 9.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 63.35 109.308 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 7.6 m -94.98 -19.19 20.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 53.33 108.302 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 77.2 p -94.57 25.67 3.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 61.35 109.966 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 871' ' ' HIS . . . . . 0.41 ' O ' ' HA ' ' A' ' 863' ' ' PHE . 7.6 m170 -110.7 97.74 7.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.155 . . . . 72.52 109.578 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 872' ' ' ASP . . . . . 0.48 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -93.61 129.0 40.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 71.43 109.297 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.565 ' CD1' ' N ' ' A' ' 873' ' ' TRP . 0.0 OUTLIER -120.36 1.66 10.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 70.41 108.015 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 874' ' ' GLY . . . . . 0.87 ' HA3' HD12 ' A' ' 887' ' ' ILE . . . -172.15 -156.97 12.96 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.539 1.149 . . . . 32.41 110.991 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.651 HD13 ' CG1' ' A' ' 877' ' ' VAL . 1.8 pp -148.35 176.5 1.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 72.05 109.325 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.48 ' CB ' ' O ' ' A' ' 860' ' ' ALA . 2.3 t-80 -122.63 105.06 9.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 72.23 109.622 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.651 ' CG1' HD13 ' A' ' 875' ' ' ILE . 1.2 m -109.36 -178.67 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 70.43 109.304 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 30.2 tttt -129.72 146.3 51.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 74.31 109.29 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.594 ' CE2' HG21 ' A' ' 826' ' ' ILE . 4.3 t80 -127.84 157.34 40.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 71.32 110.968 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 28.9 mmtp -47.25 -28.95 2.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 64.3 109.337 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 4.8 m -80.34 -73.03 0.38 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 52.35 110.405 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 882' ' ' PHE . . . . . 0.518 ' CE2' ' HB3' ' A' ' 920' ' ' PRO . 20.6 m-85 -150.84 172.1 16.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 73.41 110.994 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 883' ' ' GLU . . . . . 0.423 ' O ' HG23 ' A' ' 884' ' ' ILE . 3.1 mt-10 -102.52 126.17 49.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 72.12 110.286 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.554 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 0.9 OUTLIER -156.02 159.54 31.45 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 75.4 109.302 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 885' ' ' PRO . . . . . 0.802 ' O ' HG23 ' A' ' 832' ' ' THR . 18.4 Cg_endo -74.98 115.34 4.26 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.472 1.775 . . . . 62.3 110.986 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 0.784 ' C ' HD13 ' A' ' 887' ' ' ILE . 1.5 p -100.92 124.83 54.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 33.12 109.294 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.87 HD12 ' HA3' ' A' ' 874' ' ' GLY . 2.1 mm -118.37 178.7 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 75.21 109.284 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.64 ' H ' HG22 ' A' ' 887' ' ' ILE . 14.5 ptpt -93.47 179.64 5.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 62.33 109.313 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.503 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -85.05 -40.0 14.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 61.23 109.289 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -89.74 38.8 0.93 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.514 1.134 . . . . 72.33 110.283 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 891' ' ' SER . . . . . 0.459 ' HB2' ' CG ' ' A' ' 888' ' ' LYS . 1.4 t -105.85 -38.23 6.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 72.15 109.968 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -129.56 171.86 12.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.571 1.17 . . . . 72.12 111.006 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.575 HG11 ' HZ3' ' A' ' 814' ' ' LYS . 1.0 OUTLIER -106.76 169.6 2.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 61.11 109.295 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.775 HG12 ' HD2' ' A' ' 806' ' ' LYS . 0.8 OUTLIER -126.15 109.78 22.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 73.34 109.296 179.958 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 895' ' ' GLU . . . . . 0.441 ' N ' ' O ' ' A' ' 807' ' ' LYS . 38.7 tt0 -113.26 122.19 46.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 60.01 110.281 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.448 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -72.19 143.79 48.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 64.44 109.263 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -88.12 -8.92 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.135 . . . . 64.11 109.266 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -105.85 -5.67 19.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 55.3 109.294 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 3.8 p -134.14 -47.93 0.78 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 71.34 110.352 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 87.94 16.51 59.48 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.493 1.12 . . . . 43.54 111.018 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 40.7 t -82.67 107.12 14.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.469 0.746 . . . . 73.41 109.29 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 23.2 pt20 -92.41 138.2 31.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.148 . . . . 63.51 110.268 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 903' ' ' THR . . . . . 0.405 ' O ' ' HA ' ' A' ' 893' ' ' VAL . 21.4 m -152.97 158.81 42.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 71.34 110.414 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 904' ' ' LEU . . . . . 0.537 HD22 ' HD2' ' A' ' 811' ' ' ARG . 0.4 OUTLIER -130.88 112.29 12.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 34.41 109.294 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 905' ' ' TYR . . . . . 0.461 ' HB2' HD12 ' A' ' 889' ' ' ILE . 5.1 m-30 -73.83 -179.26 3.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 72.53 110.994 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 5.2 t -118.82 -38.98 3.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 71.35 110.032 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 907' ' ' LYS . . . . . 0.501 ' C ' HG21 ' A' ' 889' ' ' ILE . 0.1 OUTLIER -124.16 161.1 26.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 54.21 109.316 179.998 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 908' ' ' TRP . . . . . 0.597 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 1.1 m-90 -69.46 -14.67 63.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 73.35 107.969 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.55 -12.2 50.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 64.45 109.288 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 8.0 m-20 -88.15 -10.56 49.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.556 1.16 . . . . 63.22 109.32 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 911' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -62.4 156.51 22.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 72.34 111.027 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 12.2 m80 -125.94 36.53 4.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 61.4 109.568 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 913' ' ' PHE . . . . . 0.6 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 4.5 m-85 -128.05 -169.16 2.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 72.41 110.996 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 14.5 pt-20 -134.62 171.74 13.91 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.128 . . . . 73.24 110.291 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 915' ' ' LYS . . . . . 0.631 ' HA ' HG23 ' A' ' 825' ' ' VAL . 1.5 ptmt -72.0 127.76 33.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.127 . . . . 71.2 109.305 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.699 HG23 ' HD2' ' A' ' 917' ' ' PRO . 9.5 mt -133.52 142.15 42.93 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 75.14 109.27 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.699 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.0 119.47 5.67 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.502 1.79 . . . . 75.02 110.977 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 0.631 ' CZ ' HD21 ' A' ' 834' ' ' LEU . 3.8 t80 -52.71 94.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.108 . . . . 74.1 110.973 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -66.92 128.19 93.78 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 73.31 109.297 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 920' ' ' PRO . . . . . 0.518 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -74.95 -11.46 21.57 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.502 1.791 . . . . 73.33 111.028 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -72.35 -28.06 62.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 64.44 109.265 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -81.96 -50.36 9.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 64.34 110.29 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 923' ' ' MET . . . . . 0.44 ' SD ' ' CD1' ' A' ' 882' ' ' PHE . 36.8 ttm -39.51 -47.64 1.9 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 73.12 111.006 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 58.9 m -169.06 164.96 11.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 73.53 110.026 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 11.5 ttmm . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 75.11 109.294 -179.997 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 805' ' ' ASN . . . . . 0.62 HD22 ' HD2' ' A' ' 819' ' ' TYR . 2.4 t30 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.317 -0.623 . . . . 64.44 109.317 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.448 ' N ' ' CG ' ' A' ' 805' ' ' ASN . 1.3 ttpm? -136.22 147.1 47.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 71.21 109.326 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.415 ' N ' ' HG3' ' A' ' 806' ' ' LYS . 22.0 ttmt -96.72 148.47 22.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 74.32 109.314 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.402 ' HG ' HG12 ' A' ' 894' ' ' VAL . 4.8 mp -120.76 147.04 45.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 72.51 109.286 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 809' ' ' LEU . . . . . 0.541 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.8 mp -127.79 164.48 22.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 74.31 109.318 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 814' ' ' LYS . 4.8 t -102.28 105.59 16.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 1.169 . . . . 71.22 108.298 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 811' ' ' ARG . . . . . 0.431 ' O ' ' CD ' ' A' ' 814' ' ' LYS . 47.3 ttt180 -40.1 -28.54 0.06 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 74.31 110.279 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 812' ' ' LYS . . . . . 0.429 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.0 OUTLIER -42.82 -77.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 74.04 109.33 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 13.8 t -116.72 21.12 13.62 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.494 1.121 . . . . 74.55 108.318 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.541 ' C ' HD23 ' A' ' 809' ' ' LEU . 3.7 mmmm 47.05 68.54 0.62 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 62.21 109.321 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -134.77 152.55 51.84 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 75.12 109.287 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.628 HD22 ' N ' ' A' ' 817' ' ' ALA . 1.4 tm? -40.14 134.83 1.5 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 75.5 109.289 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.628 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -121.54 -49.54 2.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.481 1.113 . . . . 72.35 109.298 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 818' ' ' CYS . . . . . 0.768 ' SG ' HG11 ' A' ' 833' ' ' VAL . 1.0 OUTLIER -175.32 -169.76 0.39 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 71.02 108.29 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 819' ' ' TYR . . . . . 0.62 ' HD2' HD22 ' A' ' 805' ' ' ASN . 59.9 m-85 -126.36 152.77 45.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 65.34 111.04 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.727 ' O ' HG12 ' A' ' 823' ' ' VAL . 0.6 OUTLIER -77.11 -17.72 58.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.135 . . . . 71.11 110.411 179.958 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -76.85 -3.23 37.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.14 . . . . 74.12 109.301 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -128.63 8.72 5.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 52.22 109.293 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 0.727 HG12 ' O ' ' A' ' 820' ' ' THR . 3.4 p -91.9 130.15 41.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 74.34 109.28 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 824' ' ' ARG . . . . . 0.491 ' O ' HG23 ' A' ' 832' ' ' THR . 0.4 OUTLIER -146.67 120.29 9.16 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 1.105 . . . . 62.3 110.313 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.533 HG21 ' HA ' ' A' ' 828' ' ' GLU . 9.8 p -82.98 156.24 3.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 72.4 109.302 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.533 HG22 ' O ' ' A' ' 826' ' ' ILE . 6.2 mt -103.24 80.33 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 74.14 109.287 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 17.4 mt-10 60.87 47.83 7.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 73.02 110.287 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 828' ' ' GLU . . . . . 0.533 ' HA ' HG21 ' A' ' 825' ' ' VAL . 9.1 mt-10 50.53 34.36 9.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 71.31 110.26 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 829' ' ' CYS . . . . . 0.527 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 65.9 m -101.81 -43.56 5.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.123 . . . . 73.14 108.268 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 0.527 ' CG ' ' O ' ' A' ' 829' ' ' CYS . 49.8 m-70 -165.23 137.55 4.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 60.31 109.581 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 831' ' ' TYR . . . . . . . . . . . . . 12.9 m-85 -86.84 131.13 34.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 74.53 110.978 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 832' ' ' THR . . . . . 0.491 HG23 ' O ' ' A' ' 824' ' ' ARG . 0.0 OUTLIER -131.55 171.36 13.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 51.12 110.37 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 0.768 HG11 ' SG ' ' A' ' 818' ' ' CYS . 44.7 t -123.47 154.25 29.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 63.5 109.313 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.645 HD21 ' CE1' ' A' ' 918' ' ' PHE . 9.5 mt -118.92 166.11 13.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 71.24 109.308 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 103.73 129.38 6.58 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.51 1.131 . . . . 72.55 111.014 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 836' ' ' ASP . . . . . 0.408 ' HA ' ' CG ' ' A' ' 839' ' ' LYS . 19.8 p-10 -74.67 -13.93 60.69 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.509 0.77 . . . . 73.52 109.268 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -59.57 -45.04 92.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 64.12 109.289 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 838' ' ' PHE . . . . . 0.402 ' CG ' ' SG ' ' A' ' 818' ' ' CYS . 11.5 m-85 -80.78 -18.18 48.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 62.41 111.028 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 839' ' ' LYS . . . . . 0.408 ' CG ' ' HA ' ' A' ' 836' ' ' ASP . 55.9 mttm -60.75 -30.55 70.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 74.55 109.339 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.8 pt-20 -95.02 -10.25 31.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 74.34 110.275 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 841' ' ' CYS . . . . . 0.48 ' O ' ' HB3' ' A' ' 865' ' ' ALA . 7.6 t -75.5 -22.64 57.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 64.14 108.306 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.563 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.8 p90 -117.95 -169.89 1.77 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 75.14 111.021 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.563 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 9.8 m -152.17 157.33 5.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.132 . . . . 61.43 109.294 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -135.28 129.87 34.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 62.3 110.026 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 12.1 mmm180 -112.64 148.59 39.6 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 74.01 110.294 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.148 0 O-C-N 124.539 1.81 . . . . 45.33 111.023 179.989 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 3.8 m-30 . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.521 0.2 . . . . 53.24 110.987 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 -125.74 140.52 52.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 62.04 110.322 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 24.1 mttp -96.24 142.14 28.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 74.11 109.32 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 4.0 tpt180 -119.34 -6.19 10.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 64.2 110.337 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -171.1 136.47 1.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 72.15 109.314 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 861' ' ' LYS . . . . . 0.438 ' HA ' HG22 ' A' ' 875' ' ' ILE . 0.4 OUTLIER -86.77 144.08 27.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 63.23 109.336 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.669 HD11 ' HB2' ' A' ' 873' ' ' TRP . 1.0 OUTLIER -113.67 150.99 15.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 63.14 109.25 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 35.0 m-85 -145.11 177.1 9.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 62.03 111.045 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 864' ' ' CYS . . . . . 0.422 ' SG ' ' CG ' ' A' ' 866' ' ' ARG . 10.5 t -75.4 136.07 40.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 73.52 108.27 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 865' ' ' ALA . . . . . 0.517 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -79.4 -14.9 58.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 74.4 109.289 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 866' ' ' ARG . . . . . 0.422 ' CG ' ' SG ' ' A' ' 864' ' ' CYS . 39.7 mmm-85 -51.34 -176.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 61.23 110.279 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 8.8 mm-40 -58.89 -21.13 56.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 61.13 110.283 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 10.7 m120 -97.21 134.78 40.07 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.543 1.152 . . . . 73.32 109.298 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 17.3 m -107.22 -25.7 11.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.541 1.151 . . . . 65.23 108.261 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 21.0 p -66.15 -14.83 62.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 73.1 110.011 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 1.7 m-70 -71.25 112.32 7.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 74.01 109.606 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 16.8 p-10 -103.93 130.37 51.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.491 1.119 . . . . 73.31 109.307 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.669 ' HB2' HD11 ' A' ' 862' ' ' ILE . 40.0 m0 -101.48 -63.4 1.15 Allowed 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.005 -1.109 . . . . 71.35 108.005 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 874' ' ' GLY . . . . . 0.706 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -144.9 -130.28 2.25 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.503 1.127 . . . . 53.42 111.026 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.706 HG23 ' O ' ' A' ' 874' ' ' GLY . 0.9 OUTLIER -164.07 143.52 2.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.547 0.792 . . . . 62.21 109.313 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.46 ' N ' HG23 ' A' ' 862' ' ' ILE . 2.0 t60 -80.77 110.97 16.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 74.04 109.602 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.535 HG21 ' CG2' ' A' ' 886' ' ' VAL . 16.9 m -108.65 -174.95 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 73.35 109.269 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 878' ' ' LYS . . . . . 0.429 ' NZ ' ' O ' ' A' ' 879' ' ' TYR . 10.7 tptp -139.14 139.74 37.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 71.52 109.271 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.452 ' CD2' HG22 ' A' ' 881' ' ' THR . 5.0 t80 -149.33 164.86 33.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 74.44 110.982 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 880' ' ' LYS . . . . . 0.437 ' C ' ' O ' ' A' ' 879' ' ' TYR . 15.4 mmtm -37.08 -65.63 0.29 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 61.1 109.312 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 881' ' ' THR . . . . . 0.633 HG23 ' H ' ' A' ' 882' ' ' PHE . 0.1 OUTLIER -41.61 -84.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 51.52 110.37 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 882' ' ' PHE . . . . . 0.633 ' H ' HG23 ' A' ' 881' ' ' THR . 20.2 m-85 -151.37 174.16 13.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 74.51 110.99 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -92.89 99.33 12.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 72.11 110.27 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.464 ' H ' HD12 ' A' ' 884' ' ' ILE . 1.0 OUTLIER -133.38 162.57 56.85 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 63.04 109.339 179.966 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 885' ' ' PRO . . . . . 0.456 ' HA ' ' O ' ' A' ' 875' ' ' ILE . 18.5 Cg_endo -74.96 127.29 10.59 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.553 1.817 . . . . 72.12 110.994 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 0.535 ' CG2' HG21 ' A' ' 877' ' ' VAL . 3.6 t -94.88 124.34 47.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 74.03 109.26 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.451 HG22 ' HB3' ' A' ' 891' ' ' SER . 2.7 mm -116.16 162.38 14.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 65.12 109.262 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.412 ' CG ' ' HB2' ' A' ' 891' ' ' SER . 41.1 pttt -112.76 179.09 4.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.14 . . . . 72.14 109.291 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.66 HD11 ' HD2' ' A' ' 905' ' ' TYR . 1.7 tp -78.12 -33.6 18.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 72.13 109.301 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -94.36 30.32 1.99 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 75.31 110.293 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 891' ' ' SER . . . . . 0.451 ' HB3' HG22 ' A' ' 887' ' ' ILE . 2.9 t -103.33 -34.78 8.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 72.04 110.037 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -136.79 -177.18 4.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 73.31 110.968 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.857 HG12 HD23 ' A' ' 904' ' ' LEU . 1.3 m -118.11 164.32 14.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 74.14 109.319 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.402 HG12 ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -123.23 109.77 24.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 74.24 109.272 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -113.56 97.24 6.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 74.41 110.286 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.446 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -46.6 142.65 3.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 61.12 109.263 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 897' ' ' ILE . . . . . 0.406 HD11 ' C ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -88.14 -11.55 10.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 74.24 109.311 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -96.63 -15.94 21.26 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.42 1.075 . . . . 73.5 109.275 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 6.8 p -123.55 -47.7 1.96 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 73.32 110.411 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.97 14.04 59.83 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.522 1.139 . . . . 75.3 110.989 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 14.7 t -88.09 111.24 21.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.514 0.773 . . . . 75.44 109.27 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 28.2 pt20 -91.0 136.64 32.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.52 1.137 . . . . 74.44 110.267 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.8 m -149.99 144.65 25.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 63.25 110.428 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 904' ' ' LEU . . . . . 0.857 HD23 HG12 ' A' ' 893' ' ' VAL . 0.4 OUTLIER -123.17 114.71 20.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 73.53 109.241 -179.939 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 905' ' ' TYR . . . . . 0.66 ' HD2' HD11 ' A' ' 889' ' ' ILE . 17.3 m-85 -70.59 -178.86 1.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 74.4 111.002 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 95.2 p -111.41 -54.84 2.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 72.21 109.977 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 907' ' ' LYS . . . . . 0.519 ' C ' HG21 ' A' ' 889' ' ' ILE . 0.0 OUTLIER -112.84 154.38 26.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 65.22 109.291 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 908' ' ' TRP . . . . . 0.446 ' N ' HG21 ' A' ' 889' ' ' ILE . 2.0 m-90 -66.18 -23.39 66.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 70.31 108.031 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.19 -26.01 0.7 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 61.33 109.324 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 910' ' ' ASP . . . . . 0.419 ' N ' ' C ' ' A' ' 908' ' ' TRP . 3.6 m-20 -91.94 37.68 0.98 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 54.44 109.282 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 911' ' ' PHE . . . . . 0.436 ' N ' ' O ' ' A' ' 908' ' ' TRP . 37.8 p90 -62.48 153.73 30.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 74.31 110.98 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 912' ' ' HIS . . . . . 0.481 ' ND1' ' N ' ' A' ' 912' ' ' HIS . 0.5 OUTLIER -123.11 7.29 9.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 75.34 109.579 -179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 913' ' ' PHE . . . . . 0.505 ' CE1' HG23 ' A' ' 820' ' ' THR . 2.6 m-85 -135.3 -167.63 2.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 64.05 111.038 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -128.09 173.24 10.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 43.31 110.317 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 915' ' ' LYS . . . . . 0.517 ' HA ' HG13 ' A' ' 825' ' ' VAL . 0.0 OUTLIER -74.49 120.35 19.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.147 . . . . 72.54 109.308 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.638 HG23 ' HD2' ' A' ' 917' ' ' PRO . 6.6 mt -126.12 141.21 39.0 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 65.4 109.24 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.638 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.0 123.83 8.18 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.476 1.777 . . . . 75.42 111.012 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 0.645 ' CE1' HD21 ' A' ' 834' ' ' LEU . 2.4 t80 -52.71 110.13 0.48 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 72.51 111.055 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -74.01 121.15 84.51 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 71.14 109.33 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -14.89 21.03 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.513 1.796 . . . . 73.52 110.958 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -66.5 -24.9 66.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 63.21 109.323 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -83.76 -46.77 11.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 64.45 110.302 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 923' ' ' MET . . . . . 0.46 ' SD ' ' CG ' ' A' ' 882' ' ' PHE . 3.2 mtt -42.18 -53.52 4.01 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.5 1.125 . . . . 72.4 110.953 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 51.6 p -164.83 176.17 8.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 74.01 110.057 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 72.11 109.284 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 805' ' ' ASN . . . . . 0.741 ' CB ' ' HB2' ' A' ' 821' ' ' ALA . 8.6 p30 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.265 -0.643 . . . . 73.54 109.265 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.846 ' HD2' HG22 ' A' ' 894' ' ' VAL . 12.2 ttpt -120.67 153.97 36.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 71.11 109.283 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.536 ' HE2' ' CE2' ' A' ' 819' ' ' TYR . 30.7 ttmt -97.08 160.34 14.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.441 1.088 . . . . 71.54 109.35 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.799 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.4 mp -130.51 147.63 52.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.112 . . . . 51.01 109.313 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 809' ' ' LEU . . . . . 0.729 HD23 ' O ' ' A' ' 814' ' ' LYS . 6.4 mp -124.5 169.32 11.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 74.05 109.3 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.487 ' SG ' ' CE2' ' A' ' 873' ' ' TRP . 0.0 OUTLIER -104.47 110.16 22.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 72.24 108.28 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.07 -28.4 0.09 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 75.44 110.338 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 812' ' ' LYS . . . . . 0.417 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.2 OUTLIER -42.65 -77.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 63.34 109.3 179.956 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 8.5 t -119.55 23.06 11.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 75.43 108.303 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.729 ' O ' HD23 ' A' ' 809' ' ' LEU . 3.2 mmmm 48.56 61.26 3.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 72.35 109.316 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 815' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -125.77 145.31 50.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 61.12 109.283 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.722 ' C ' HD13 ' A' ' 816' ' ' LEU . 0.7 OUTLIER -40.24 134.21 1.65 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 74.0 109.345 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.514 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -122.26 -43.17 2.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 65.14 109.265 -179.937 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 3.4 p -174.52 -173.2 0.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 65.25 108.263 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 819' ' ' TYR . . . . . 0.747 ' O ' HG23 ' A' ' 823' ' ' VAL . 71.2 m-85 -127.47 157.45 40.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 74.2 111.005 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.736 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -78.52 -8.69 58.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 73.5 110.428 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 821' ' ' ALA . . . . . 0.741 ' HB2' ' CB ' ' A' ' 805' ' ' ASN . . . -83.04 -11.26 58.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 54.5 109.297 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 822' ' ' ASP . . . . . 0.428 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 20.2 m-20 -113.35 -12.47 13.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 73.23 109.317 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 0.747 HG23 ' O ' ' A' ' 819' ' ' TYR . 59.2 t -73.03 132.57 33.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 61.13 109.281 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 47.4 mtt180 -154.42 117.37 4.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 64.13 110.278 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.529 HG23 ' C ' ' A' ' 830' ' ' HIS . 4.3 p -80.59 155.78 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 75.45 109.314 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.635 HG22 ' O ' ' A' ' 826' ' ' ILE . 4.6 mt -97.34 80.62 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 61.34 109.288 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 58.0 mm-40 55.08 43.35 29.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.133 . . . . 73.53 110.315 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 828' ' ' GLU . . . . . 0.43 ' H ' HG13 ' A' ' 825' ' ' VAL . 19.6 mt-10 66.54 23.85 10.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 71.33 110.336 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 829' ' ' CYS . . . . . 0.529 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 44.1 t -87.55 -54.0 4.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 74.14 108.364 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 0.563 ' HB3' HG13 ' A' ' 886' ' ' VAL . 33.5 m80 -165.1 145.62 7.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 72.2 109.634 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 831' ' ' TYR . . . . . 0.418 ' OH ' ' CB ' ' A' ' 911' ' ' PHE . 24.1 m-85 -78.57 105.86 10.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 74.23 111.043 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 832' ' ' THR . . . . . 0.579 HG21 HD13 ' A' ' 884' ' ' ILE . 38.3 p -125.3 117.89 24.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.161 . . . . 70.42 110.411 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 0.641 ' CG1' HG22 ' A' ' 823' ' ' VAL . 1.0 OUTLIER -90.17 169.57 1.35 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 71.11 109.28 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.625 HD12 ' N ' ' A' ' 834' ' ' LEU . 0.0 OUTLIER -133.11 -177.97 4.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 71.53 109.29 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 107.01 138.81 9.05 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.498 1.124 . . . . 75.14 111.048 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -77.28 -16.78 58.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 0.788 . . . . 60.3 109.32 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -65.56 -34.41 78.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 41.32 109.286 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 51.9 t80 -83.4 -21.13 33.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 75.22 110.963 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 53.3 mttt -60.83 -34.23 74.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 75.32 109.345 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 3.4 pt-20 -87.14 -7.75 57.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 73.11 110.336 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 67.4 m -79.71 -29.27 40.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.58 1.175 . . . . 62.02 108.306 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.467 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.5 p90 -129.84 -170.19 2.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 63.33 110.957 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.467 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 2.0 m -151.61 172.97 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 71.11 109.297 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.0 t -146.18 131.02 18.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 75.43 109.954 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 15.3 mmm-85 -119.84 148.4 46.33 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 71.5 110.281 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.166 0 O-C-N 124.49 1.784 . . . . 54.45 111.008 -179.983 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 . . . . . 0 N--CA 1.453 -0.317 0 CA-C-O 120.489 0.185 . . . . 72.12 111.016 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -113.59 97.5 6.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 64.1 110.334 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 858' ' ' LYS . . . . . 0.522 ' HB3' HG12 ' A' ' 877' ' ' VAL . 12.9 pttt -82.08 131.52 35.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 74.33 109.275 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 57.1 mtp85 -128.44 18.05 6.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 64.42 110.316 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -164.84 122.28 1.61 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 53.05 109.288 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 1.1 mptm? -77.39 165.56 24.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 73.11 109.273 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.468 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.1 pp -136.09 135.95 49.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 75.11 109.297 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 53.4 m-85 -133.6 175.01 9.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 72.51 110.984 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 8.8 t -74.86 139.6 43.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 62.14 108.281 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 865' ' ' ALA . . . . . 0.421 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -77.03 -17.19 58.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 73.34 109.315 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 6.2 mmp_? -55.38 173.99 0.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 64.22 110.319 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 26.8 tt0 -47.28 -34.63 6.87 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.559 1.162 . . . . 72.52 110.288 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 868' ' ' ASN . . . . . 0.646 ' CB ' ' CD2' ' A' ' 871' ' ' HIS . 35.4 m120 -70.0 130.26 41.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 74.2 109.273 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 9.6 m -107.63 -22.33 12.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 63.41 108.269 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 7.2 t -92.11 32.94 1.1 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 54.22 109.998 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 871' ' ' HIS . . . . . 0.646 ' CD2' ' CB ' ' A' ' 868' ' ' ASN . 2.0 m-70 -112.14 108.69 18.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 73.3 109.57 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 4.9 p-10 -103.86 121.09 42.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 64.23 109.299 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.487 ' CE2' ' SG ' ' A' ' 810' ' ' CYS . 31.5 m0 -94.95 -31.82 13.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 73.13 107.998 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 874' ' ' GLY . . . . . 0.415 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -172.93 -135.28 1.95 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.499 1.124 . . . . 74.4 111.038 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.634 HD13 HG13 ' A' ' 877' ' ' VAL . 1.2 pp -150.84 171.06 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.448 0.734 . . . . 65.41 109.341 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.468 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -109.28 125.75 52.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 71.22 109.569 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.634 HG13 HD13 ' A' ' 875' ' ' ILE . 3.0 m -133.65 176.08 9.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 72.45 109.241 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 17.3 tttm -135.68 144.71 46.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 74.34 109.326 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.5 ' CE2' HG23 ' A' ' 881' ' ' THR . 5.7 t80 -136.71 152.29 50.2 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 73.11 110.97 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 5.5 mptp? -40.46 -32.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 70.21 109.27 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 881' ' ' THR . . . . . 0.5 HG23 ' CE2' ' A' ' 879' ' ' TYR . 60.3 p -71.49 -76.01 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 63.21 110.405 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 882' ' ' PHE . . . . . 0.54 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 63.9 m-85 -150.86 173.71 13.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 63.14 110.95 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -104.16 110.35 22.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 74.41 110.283 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.764 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 0.8 OUTLIER -150.18 163.68 23.5 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 62.25 109.291 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 145.85 32.2 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.49 1.784 . . . . 71.02 111.022 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 0.563 HG13 ' HB3' ' A' ' 830' ' ' HIS . 78.3 t -112.99 116.09 51.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 21.03 109.285 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.549 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.2 mt -113.33 173.0 3.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 71.32 109.288 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.549 ' H ' HG22 ' A' ' 887' ' ' ILE . 0.0 OUTLIER -105.74 -175.23 2.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 73.13 109.295 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.618 HG21 ' O ' ' A' ' 907' ' ' LYS . 7.9 tt -95.47 -17.25 7.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 71.23 109.309 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 2.3 pp20? -105.81 11.51 31.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 73.04 110.299 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 4.2 t -83.34 -39.44 20.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 21.44 109.986 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -131.64 166.93 20.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 75.11 111.012 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.69 HG12 HD23 ' A' ' 904' ' ' LEU . 1.2 m -97.16 162.67 2.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 74.01 109.34 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.846 HG22 ' HD2' ' A' ' 806' ' ' LYS . 1.7 p -123.39 110.46 26.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 75.04 109.281 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 895' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.6 tt0 -114.73 122.27 45.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 70.32 110.316 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.449 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -72.0 142.76 49.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 75.33 109.276 -179.936 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -87.75 -9.31 10.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 75.32 109.346 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.98 -15.57 19.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 43.41 109.296 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 8.7 p -124.98 -47.75 1.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 75.21 110.411 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 91.02 14.44 57.7 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.544 1.153 . . . . 53.21 110.962 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 5.6 t -89.37 112.24 24.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.509 0.77 . . . . 55.51 109.304 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.3 pt20 -94.67 144.07 25.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 75.12 110.315 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.6 m -152.51 145.09 24.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 65.04 110.39 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 904' ' ' LEU . . . . . 0.69 HD23 HG12 ' A' ' 893' ' ' VAL . 0.4 OUTLIER -120.71 112.8 19.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 74.04 109.298 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 30.7 m-85 -77.22 172.55 13.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 73.22 111.005 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 77.2 p -115.64 -36.52 4.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 74.43 109.985 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 907' ' ' LYS . . . . . 0.618 ' O ' HG21 ' A' ' 889' ' ' ILE . 0.1 OUTLIER -116.79 160.7 20.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 73.1 109.264 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 908' ' ' TRP . . . . . 0.5 ' CZ3' ' HD3' ' A' ' 907' ' ' LYS . 3.9 m-90 -83.23 -32.8 26.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.137 . . . . 74.43 108.003 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 21.7 pttt -45.31 -27.67 0.7 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 74.23 109.282 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 910' ' ' ASP . . . . . 0.401 ' N ' ' C ' ' A' ' 908' ' ' TRP . 7.5 t70 -92.55 40.05 1.04 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.463 1.102 . . . . 74.25 109.317 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 911' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 908' ' ' TRP . 6.5 p90 -78.76 156.68 28.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 60.12 111.03 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 13.0 t-160 -121.07 12.7 11.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 55.25 109.616 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 913' ' ' PHE . . . . . 0.575 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 2.5 m-85 -117.02 -174.44 2.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.522 1.139 . . . . 75.33 111.015 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -135.43 166.61 22.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 75.1 110.255 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 4.8 ptpp? -66.64 120.9 14.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 74.11 109.256 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.715 HG23 ' HD2' ' A' ' 917' ' ' PRO . 47.0 mt -131.64 142.33 44.9 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 72.31 109.339 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.715 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.04 125.4 9.27 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.479 1.778 . . . . 70.35 111.01 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 0.764 ' HZ ' HG21 ' A' ' 884' ' ' ILE . 7.5 t80 -64.93 108.83 1.9 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 74.13 111.022 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 21.5 m-20 -80.08 129.99 68.02 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 71.21 109.308 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 920' ' ' PRO . . . . . 0.54 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -74.99 -17.72 19.33 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.497 1.788 . . . . 75.02 111.009 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.58 -22.03 66.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 74.24 109.325 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 922' ' ' GLU . . . . . 0.49 ' HB2' HD22 ' A' ' 834' ' ' LEU . 1.7 mt-10 -88.31 -37.58 15.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.152 . . . . 72.33 110.273 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 923' ' ' MET . . . . . 0.579 ' HE2' HG23 ' A' ' 884' ' ' ILE . 34.7 ttm -51.11 -52.0 48.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 74.23 110.987 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 5.1 m -158.43 177.91 10.73 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 71.01 109.982 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.484 1.115 . . . . 71.4 109.287 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 805' ' ' ASN . . . . . 0.718 HD22 ' HD2' ' A' ' 819' ' ' TYR . 2.5 t30 . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.355 -0.609 . . . . 71.21 109.355 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.653 ' H ' HG22 ' A' ' 820' ' ' THR . 15.6 ttpt -124.86 147.36 48.82 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 74.23 109.337 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 895' ' ' GLU . 25.6 ttmt -96.52 153.9 17.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 74.33 109.321 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.522 ' HG ' HG12 ' A' ' 894' ' ' VAL . 5.4 mp -122.73 156.4 34.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.1 . . . . 74.11 109.264 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 809' ' ' LEU . . . . . 0.53 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.2 mp -134.1 167.99 19.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 74.33 109.287 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.526 ' SG ' ' CG ' ' A' ' 873' ' ' TRP . 0.5 OUTLIER -104.57 107.55 18.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.098 . . . . 71.3 108.32 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 811' ' ' ARG . . . . . 0.61 ' HD2' HD22 ' A' ' 904' ' ' LEU . 31.3 ttt85 -42.58 -26.44 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 72.43 110.327 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 812' ' ' LYS . . . . . 0.453 ' CE ' ' HB3' ' A' ' 873' ' ' TRP . 0.0 OUTLIER -44.16 -79.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 42.01 109.315 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 6.4 t -115.14 19.72 15.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 73.45 108.292 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.532 ' HZ1' HG11 ' A' ' 893' ' ' VAL . 0.0 OUTLIER 50.35 68.47 0.76 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.145 . . . . 72.04 109.334 -179.966 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 815' ' ' ALA . . . . . 0.408 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -133.43 150.1 51.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 33.25 109.329 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.573 HD22 ' H ' ' A' ' 817' ' ' ALA . 1.6 tm? -39.91 134.44 1.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 73.05 109.266 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.573 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -118.2 -48.98 2.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 32.43 109.296 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 818' ' ' CYS . . . . . 0.777 ' HB2' HG11 ' A' ' 833' ' ' VAL . 1.8 p -177.34 -173.35 0.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 65.42 108.258 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 819' ' ' TYR . . . . . 0.718 ' HD2' HD22 ' A' ' 805' ' ' ASN . 58.0 m-85 -121.92 145.4 48.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 74.24 110.97 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.653 HG22 ' H ' ' A' ' 806' ' ' LYS . 1.1 t -63.03 -24.37 67.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 70.55 110.41 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -74.99 -3.39 32.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 74.13 109.297 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 822' ' ' ASP . . . . . 0.4 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 72.5 m-20 -127.38 4.57 6.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.447 1.092 . . . . 53.11 109.307 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 1.088 HG23 HG22 ' A' ' 833' ' ' VAL . 0.9 OUTLIER -100.49 124.16 53.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 74.41 109.29 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 824' ' ' ARG . . . . . 0.455 ' CD ' ' O ' ' A' ' 823' ' ' VAL . 2.4 mmm-85 -144.6 126.42 15.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 65.53 110.309 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.441 HG23 ' HA ' ' A' ' 915' ' ' LYS . 4.5 m -79.52 146.12 8.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 72.43 109.308 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.665 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.3 mt -91.1 82.89 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 74.23 109.283 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 45.4 mt-10 66.14 35.45 6.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 73.52 110.288 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 53.84 40.81 31.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 71.32 110.311 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 19.5 m -112.06 -36.75 5.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 43.32 108.304 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 0.657 ' HB2' HG13 ' A' ' 886' ' ' VAL . 0.3 OUTLIER -162.72 155.28 19.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 74.12 109.62 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 831' ' ' TYR . . . . . 0.514 ' CD2' ' CZ2' ' A' ' 908' ' ' TRP . 10.7 m-85 -88.6 130.37 35.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 72.52 110.998 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 832' ' ' THR . . . . . 0.599 HG21 ' CD1' ' A' ' 826' ' ' ILE . 3.3 p -138.83 118.77 13.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.45 1.094 . . . . 75.44 110.378 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 1.088 HG22 HG23 ' A' ' 823' ' ' VAL . 21.9 t -99.41 145.55 10.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.105 . . . . 53.41 109.282 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.66 HD22 ' HB2' ' A' ' 922' ' ' GLU . 0.5 OUTLIER -117.59 165.23 13.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 62.04 109.296 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 835' ' ' GLY . . . . . 0.59 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 110.86 122.26 4.3 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.522 1.139 . . . . 63.55 111.001 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 836' ' ' ASP . . . . . 0.46 ' HA ' ' CG ' ' A' ' 839' ' ' LYS . 7.4 p-10 -65.86 -11.8 49.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 0.772 . . . . 64.32 109.346 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -57.12 -47.64 80.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 34.42 109.318 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 838' ' ' PHE . . . . . 0.59 ' CD2' ' O ' ' A' ' 835' ' ' GLY . 1.4 p90 -82.55 -19.05 39.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 71.34 111.013 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 839' ' ' LYS . . . . . 0.5 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 57.3 mttt -60.26 -34.69 74.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 53.52 109.265 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -85.05 -9.34 58.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.436 1.085 . . . . 72.14 110.295 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 72.9 m -86.48 -33.86 20.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.424 1.078 . . . . 65.22 108.275 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.5 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.2 OUTLIER -110.9 -170.4 1.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 74.41 111.006 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.779 HG22 ' O ' ' A' ' 863' ' ' PHE . 4.2 m -151.89 160.92 3.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.532 1.145 . . . . 64.31 109.31 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 6.8 p -133.0 123.99 26.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 63.11 110.03 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 845' ' ' ARG . . . . . 0.66 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 2.5 mmt180 -102.69 133.99 20.14 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 74.43 110.286 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.146 0 O-C-N 124.448 1.762 . . . . 74.15 110.985 -179.976 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 23.9 m-85 . . . . . 0 N--CA 1.454 -0.272 0 CA-C-O 120.513 0.197 . . . . 72.12 110.973 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -111.64 94.64 5.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 75.12 110.3 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 858' ' ' LYS . . . . . 0.766 ' HA ' HG12 ' A' ' 877' ' ' VAL . 9.3 tttm -88.13 125.64 34.7 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 73.43 109.26 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 15.9 mmm180 -117.36 7.4 12.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 75.53 110.315 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 860' ' ' ALA . . . . . 0.828 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -173.58 163.08 4.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 53.52 109.268 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 861' ' ' LYS . . . . . 0.454 ' HG3' ' CE ' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -110.85 167.1 10.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 53.45 109.332 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.422 ' C ' ' CG ' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -129.68 147.93 33.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 71.34 109.298 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 863' ' ' PHE . . . . . 0.779 ' O ' HG22 ' A' ' 843' ' ' VAL . 27.8 m-85 -156.1 154.95 31.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 55.44 110.991 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 864' ' ' CYS . . . . . 0.58 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 30.6 p -57.08 132.49 53.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 54.2 108.345 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 865' ' ' ALA . . . . . 0.602 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -71.02 -15.29 62.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 63.24 109.351 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 15.7 mmm180 -58.47 -175.77 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 74.34 110.294 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 56.1 tt0 -45.23 -63.22 0.98 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.434 1.084 . . . . 71.03 110.284 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 62.9 m-80 -49.06 125.96 11.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 52.43 109.322 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 5.8 m -108.6 -19.91 13.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 74.0 108.299 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 4.3 t -97.01 34.57 1.71 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.124 . . . . 74.33 110.023 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 5.1 m170 -119.62 97.59 5.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 70.11 109.585 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 872' ' ' ASP . . . . . 0.538 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 0.8 OUTLIER -104.1 133.73 48.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 75.33 109.313 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.58 ' HE1' ' N ' ' A' ' 864' ' ' CYS . 0.0 OUTLIER -124.71 9.51 8.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 75.35 108.044 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -173.58 -163.75 27.67 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.476 1.11 . . . . 71.42 111.039 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.478 ' O ' HD12 ' A' ' 875' ' ' ILE . 1.0 OUTLIER -152.29 155.68 6.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.48 0.753 . . . . 72.43 109.273 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.828 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.7 t60 -99.13 110.87 23.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 72.41 109.563 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.766 HG12 ' HA ' ' A' ' 858' ' ' LYS . 6.3 m -125.51 -173.21 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 65.03 109.271 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 63.8 tttt -133.84 144.5 48.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 71.12 109.299 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.447 ' C ' ' N ' ' A' ' 881' ' ' THR . 6.9 t80 -127.71 146.47 50.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 73.41 111.008 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 34.7 mmtt -40.51 -29.69 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 61.43 109.283 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 881' ' ' THR . . . . . 0.447 ' N ' ' C ' ' A' ' 879' ' ' TYR . 2.7 m -80.95 -70.35 0.54 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.135 . . . . 71.41 110.394 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 882' ' ' PHE . . . . . 0.566 ' CE2' ' HB3' ' A' ' 920' ' ' PRO . 56.9 m-85 -150.86 173.91 13.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.116 . . . . 73.14 110.981 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -104.35 120.6 41.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 53.14 110.317 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.573 HG12 ' CE2' ' A' ' 918' ' ' PHE . 0.9 OUTLIER -154.52 165.63 17.67 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 64.21 109.301 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 135.73 19.39 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.547 1.814 . . . . 51.31 110.998 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 0.657 HG13 ' HB2' ' A' ' 830' ' ' HIS . 97.6 t -102.21 140.74 19.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 71.33 109.299 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.727 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.0 mt -133.06 -177.94 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 73.24 109.329 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.727 ' H ' HG22 ' A' ' 887' ' ' ILE . 1.3 ptpm? -135.24 -175.22 3.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 33.43 109.291 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.434 ' CD1' ' HA ' ' A' ' 908' ' ' TRP . 7.3 tt -86.73 -38.21 12.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 73.23 109.261 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 -92.2 37.7 0.99 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 72.25 110.33 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 891' ' ' SER . . . . . 0.456 ' OG ' HG22 ' A' ' 887' ' ' ILE . 1.2 p -116.39 -51.47 2.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.586 1.179 . . . . 62.21 109.972 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 892' ' ' PHE . . . . . 0.46 ' CD2' HG21 ' A' ' 887' ' ' ILE . 1.0 OUTLIER -114.76 -177.9 3.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 72.31 111.032 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.544 ' CG1' HD23 ' A' ' 904' ' ' LEU . 1.0 OUTLIER -121.17 169.72 12.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 43.24 109.277 -179.99 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.522 HG12 ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -123.92 109.45 23.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 72.3 109.33 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 895' ' ' GLU . . . . . 0.472 ' CG ' ' HG2' ' A' ' 902' ' ' GLN . 26.6 tt0 -106.47 96.96 6.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 54.1 110.291 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.442 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -50.34 138.61 16.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 75.33 109.266 -179.96 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.85 -13.96 9.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 72.23 109.268 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -92.79 -16.06 25.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 73.32 109.318 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 899' ' ' THR . . . . . 0.722 ' OG1' HG12 ' A' ' 901' ' ' VAL . 30.3 p -123.67 -47.64 1.95 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 54.14 110.365 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.442 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.74 23.02 34.47 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.509 1.13 . . . . 61.23 111.017 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 901' ' ' VAL . . . . . 0.722 HG12 ' OG1' ' A' ' 899' ' ' THR . 1.3 p -104.14 123.44 57.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.465 0.744 . . . . 74.33 109.304 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 902' ' ' GLN . . . . . 0.472 ' HG2' ' CG ' ' A' ' 895' ' ' GLU . 44.2 mt-30 -80.99 154.13 27.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 70.2 110.297 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 903' ' ' THR . . . . . 0.424 ' HB ' HG23 ' A' ' 894' ' ' VAL . 3.0 m -154.08 133.8 12.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 64.32 110.413 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 904' ' ' LEU . . . . . 0.61 HD22 ' HD2' ' A' ' 811' ' ' ARG . 0.4 OUTLIER -130.55 116.98 18.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 63.13 109.319 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 905' ' ' TYR . . . . . 0.525 ' CD1' ' CG ' ' A' ' 910' ' ' ASP . 13.3 m-85 -85.62 -176.55 6.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 73.15 110.99 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 9.9 p -118.5 -53.85 2.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 54.32 109.997 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 7.9 tppt? -106.05 156.94 17.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 73.21 109.276 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 908' ' ' TRP . . . . . 0.514 ' CZ2' ' CD2' ' A' ' 831' ' ' TYR . 5.3 m0 -61.33 -22.58 65.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 70.32 107.992 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 9.6 ptmm? -46.05 -26.22 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 51.31 109.287 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 910' ' ' ASP . . . . . 0.525 ' CG ' ' CD1' ' A' ' 905' ' ' TYR . 5.0 t0 -91.92 37.77 0.98 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 70.44 109.328 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 911' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 908' ' ' TRP . 15.9 p90 -66.59 156.92 33.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 54.22 111.07 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 912' ' ' HIS . . . . . 0.537 ' O ' ' CD1' ' A' ' 913' ' ' PHE . 3.3 m170 -129.33 12.18 5.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 73.52 109.619 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 913' ' ' PHE . . . . . 0.537 ' CD1' ' O ' ' A' ' 912' ' ' HIS . 9.1 m-85 -153.37 -178.75 7.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.09 . . . . 64.53 111.024 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -121.79 179.5 4.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 74.43 110.284 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 915' ' ' LYS . . . . . 0.441 ' HA ' HG23 ' A' ' 825' ' ' VAL . 1.9 ptmt -66.39 123.98 21.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 72.02 109.288 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.719 HG23 ' HD2' ' A' ' 917' ' ' PRO . 8.6 mt -134.25 142.39 42.89 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 70.52 109.29 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.719 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.1 Cg_endo -75.03 134.08 17.32 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.496 1.788 . . . . 75.41 110.995 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 0.573 ' CE2' HG12 ' A' ' 884' ' ' ILE . 2.7 t80 -73.79 128.91 36.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.548 1.155 . . . . 74.43 110.969 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -98.03 127.68 36.15 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 71.24 109.29 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 920' ' ' PRO . . . . . 0.566 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.04 -11.29 21.41 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.471 1.774 . . . . 72.34 110.995 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -76.15 -19.28 58.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 72.35 109.292 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 922' ' ' GLU . . . . . 0.66 ' HB2' HD22 ' A' ' 834' ' ' LEU . 2.6 mt-10 -83.14 -48.18 10.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 72.44 110.293 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 923' ' ' MET . . . . . 0.45 ' HG3' ' N ' ' A' ' 924' ' ' SER . 4.0 ptp -65.2 -37.9 88.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 71.21 111.006 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 924' ' ' SER . . . . . 0.45 ' N ' ' HG3' ' A' ' 923' ' ' MET . 9.6 m -94.53 167.15 11.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 75.14 110.031 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 12.6 ttmm . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 72.32 109.326 179.981 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 805' ' ' ASN . . . . . 0.442 ' OD1' ' HB2' ' A' ' 821' ' ' ALA . 4.2 t30 . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.239 -0.652 . . . . 74.25 109.239 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.857 ' HD2' HG22 ' A' ' 894' ' ' VAL . 17.6 ttpt -138.56 150.86 46.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 73.43 109.313 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.436 ' HG3' HD23 ' A' ' 816' ' ' LEU . 31.0 ttpt -97.96 156.56 16.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 64.25 109.259 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.414 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 5.1 mp -125.95 154.39 42.9 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 71.32 109.298 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 809' ' ' LEU . . . . . 0.501 HD23 ' C ' ' A' ' 814' ' ' LYS . 3.1 mp -134.08 166.87 21.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 73.33 109.288 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.5 OUTLIER -104.36 107.91 19.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 61.22 108.301 -179.989 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 1.2 tmt_? -44.6 -25.98 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 72.45 110.306 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 812' ' ' LYS . . . . . 0.494 ' HD2' ' CE1' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -42.84 -76.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 75.4 109.35 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 5.9 t -118.65 19.78 13.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 74.24 108.295 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.501 ' C ' HD23 ' A' ' 809' ' ' LEU . 5.5 mmmm 51.52 70.4 0.55 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 73.53 109.333 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 815' ' ' ALA . . . . . 0.401 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -136.9 144.64 43.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 43.41 109.291 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.705 ' C ' HD13 ' A' ' 816' ' ' LEU . 0.8 OUTLIER -40.2 133.84 1.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 74.11 109.264 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.516 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -118.37 -48.24 2.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 32.14 109.299 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 3.4 p -170.89 -173.07 1.25 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.481 1.113 . . . . 73.34 108.307 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 819' ' ' TYR . . . . . 0.446 ' O ' HG23 ' A' ' 823' ' ' VAL . 94.4 m-85 -131.75 142.39 49.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 75.15 111.008 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.739 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.8 OUTLIER -58.78 -27.08 64.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.431 1.082 . . . . 61.31 110.403 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 821' ' ' ALA . . . . . 0.442 ' HB2' ' OD1' ' A' ' 805' ' ' ASN . . . -60.7 -18.89 56.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 64.44 109.274 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 822' ' ' ASP . . . . . 0.416 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 0.9 OUTLIER -125.29 35.15 4.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 62.45 109.309 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 0.57 HG22 ' CG2' ' A' ' 833' ' ' VAL . 4.9 t -110.14 129.62 64.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 74.34 109.298 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 824' ' ' ARG . . . . . 0.673 ' HD2' HD11 ' A' ' 834' ' ' LEU . 9.8 mtt180 -145.23 133.59 21.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 73.44 110.305 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.692 HG12 ' O ' ' A' ' 830' ' ' HIS . 1.9 m -101.7 155.91 4.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 72.2 109.322 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.515 HG22 ' O ' ' A' ' 826' ' ' ILE . 9.1 mt -105.62 86.63 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 71.11 109.258 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 69.32 30.4 4.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.105 . . . . 64.35 110.252 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 27.0 mt-10 54.26 39.91 31.25 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 1.141 . . . . 50.42 110.306 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 33.2 m -114.25 -38.81 4.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 72.44 108.307 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 0.754 ' HB3' HG13 ' A' ' 886' ' ' VAL . 2.6 m80 -134.28 163.33 29.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.158 . . . . 72.31 109.579 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 831' ' ' TYR . . . . . 0.426 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 10.4 m-85 -125.18 108.41 11.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 61.42 111.009 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 832' ' ' THR . . . . . 0.719 HG23 ' O ' ' A' ' 885' ' ' PRO . 7.1 m -118.62 -174.81 2.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 74.13 110.397 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 0.707 ' H ' HG22 ' A' ' 832' ' ' THR . 2.7 t -144.32 162.45 14.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 73.53 109.3 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.673 HD11 ' HD2' ' A' ' 824' ' ' ARG . 3.1 mt -125.63 171.1 10.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 51.04 109.326 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 108.58 104.47 2.92 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.481 1.113 . . . . 72.12 111.02 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 836' ' ' ASP . . . . . 0.458 ' HA ' ' CG ' ' A' ' 839' ' ' LYS . 7.1 t70 -49.91 -25.56 3.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 0.784 . . . . 65.43 109.341 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -50.63 -41.98 55.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 74.14 109.327 179.944 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 13.3 m-85 -85.44 -21.62 28.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 71.32 110.999 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 839' ' ' LYS . . . . . 0.473 ' O ' ' CD1' ' A' ' 842' ' ' PHE . 61.9 mttt -57.64 -31.67 66.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 74.51 109.282 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 -94.01 -15.45 24.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 71.32 110.3 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 8.5 t -71.69 -21.84 61.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 71.13 108.274 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.473 ' CD1' ' O ' ' A' ' 839' ' ' LYS . 1.5 p90 -118.62 -169.9 1.8 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 71.02 111.002 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.458 ' O ' ' CD2' ' A' ' 842' ' ' PHE . 3.4 m -150.55 175.49 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 73.55 109.264 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.1 t -134.86 141.74 46.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.155 . . . . 51.32 110.011 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 845' ' ' ARG . . . . . 0.499 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 5.7 mmm-85 -133.23 156.26 80.07 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.135 . . . . 64.52 110.27 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.197 0 O-C-N 124.468 1.773 . . . . 73.43 110.999 179.998 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 856' ' ' PHE . . . . . 0.538 ' CZ ' ' NE2' ' A' ' 830' ' ' HIS . 3.8 m-30 . . . . . 0 N--CA 1.453 -0.275 0 CA-C-O 120.535 0.207 . . . . 73.51 111.031 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -134.31 94.62 3.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 73.42 110.277 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 858' ' ' LYS . . . . . 0.413 ' HE3' ' N ' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -61.72 168.13 3.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 65.34 109.292 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 12.3 mmt85 -132.98 8.09 4.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.115 . . . . 73.55 110.3 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 860' ' ' ALA . . . . . 0.499 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -167.02 137.59 3.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 61.4 109.319 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 861' ' ' LYS . . . . . 0.531 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 4.0 mptt -93.71 119.41 32.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.425 1.078 . . . . 65.4 109.324 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.477 HD11 ' HB2' ' A' ' 873' ' ' TRP . 1.4 pp -98.1 149.71 5.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 54.42 109.311 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 863' ' ' PHE . . . . . 0.531 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 47.9 m-85 -145.51 175.42 10.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 74.02 110.969 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 864' ' ' CYS . . . . . 0.434 ' HB3' ' CD2' ' A' ' 871' ' ' HIS . 14.1 p -74.02 139.46 44.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 71.15 108.358 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -74.3 -12.81 60.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 62.24 109.324 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 12.2 mmm180 -52.67 -173.6 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 75.5 110.298 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 70.6 mt-30 -66.34 -42.71 87.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.468 1.105 . . . . 75.41 110.27 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 34.1 m120 -44.23 141.59 1.76 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 73.14 109.294 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 61.6 m -111.19 -36.57 5.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 73.34 108.302 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 5.7 t -93.25 34.32 1.15 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 60.44 110.019 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 871' ' ' HIS . . . . . 0.494 ' CE1' ' HD2' ' A' ' 812' ' ' LYS . 2.3 t-160 -115.84 98.33 6.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 74.11 109.596 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 872' ' ' ASP . . . . . 0.439 ' HB2' ' CE2' ' A' ' 863' ' ' PHE . 36.5 t0 -103.89 134.03 47.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 75.35 109.305 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.493 ' CD1' ' NE2' ' A' ' 871' ' ' HIS . 24.9 m0 -83.06 -49.07 9.91 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.133 . . . . 75.54 107.983 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 874' ' ' GLY . . . . . 0.737 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -164.32 -121.03 0.54 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.501 1.125 . . . . 71.12 110.951 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.737 HG23 ' O ' ' A' ' 874' ' ' GLY . 1.2 pp -163.82 144.24 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.5 0.764 . . . . 75.44 109.283 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.463 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 3.0 t60 -81.73 108.02 14.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 73.53 109.622 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.704 HG13 HD13 ' A' ' 875' ' ' ILE . 24.9 m -105.59 176.61 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 65.54 109.326 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.3 134.27 43.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 74.54 109.28 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.573 ' CE2' ' OG1' ' A' ' 881' ' ' THR . 9.5 t80 -134.09 148.08 50.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 73.33 110.993 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.39 -31.66 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 75.43 109.302 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 881' ' ' THR . . . . . 0.573 ' OG1' ' CE2' ' A' ' 879' ' ' TYR . 21.6 m -69.37 -74.33 0.13 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 73.22 110.412 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 882' ' ' PHE . . . . . 0.551 ' CZ ' ' HB3' ' A' ' 920' ' ' PRO . 6.1 m-85 -150.57 172.45 15.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 64.45 110.969 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 4.7 pm0 -102.72 102.34 12.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.127 . . . . 75.44 110.294 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.632 HG21 ' CZ ' ' A' ' 918' ' ' PHE . 1.1 pp -145.51 162.33 37.17 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 74.54 109.291 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 885' ' ' PRO . . . . . 0.719 ' O ' HG23 ' A' ' 832' ' ' THR . 18.3 Cg_endo -75.0 138.03 22.49 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.481 1.779 . . . . 64.31 110.985 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 0.754 HG13 ' HB3' ' A' ' 830' ' ' HIS . 20.1 t -110.41 130.35 63.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.155 . . . . 72.32 109.267 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 13.7 mt -130.09 161.59 39.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 54.43 109.297 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.417 ' O ' ' CZ ' ' A' ' 892' ' ' PHE . 0.6 OUTLIER -88.94 -174.89 4.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 63.24 109.322 179.969 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.461 HD12 ' HA ' ' A' ' 908' ' ' TRP . 6.1 tt -91.16 -36.75 8.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 64.21 109.332 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -82.62 -5.46 58.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 64.23 110.309 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -64.24 -38.0 89.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 64.12 110.018 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 892' ' ' PHE . . . . . 0.417 ' CZ ' ' O ' ' A' ' 888' ' ' LYS . 0.5 OUTLIER -129.77 167.24 18.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 74.2 111.007 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.404 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.0 OUTLIER -99.63 163.7 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.107 . . . . 63.41 109.332 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.857 HG22 ' HD2' ' A' ' 806' ' ' LYS . 1.2 p -118.81 109.31 26.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 74.25 109.318 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 895' ' ' GLU . . . . . 0.425 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.3 tt0 -110.1 115.7 30.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 73.24 110.317 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.417 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -73.46 143.4 46.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 63.03 109.347 179.989 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -89.71 -16.07 8.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 63.02 109.312 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -91.3 -19.42 22.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 62.22 109.24 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 899' ' ' THR . . . . . 0.982 ' OG1' HG12 ' A' ' 901' ' ' VAL . 5.0 p -117.6 -29.45 5.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 55.01 110.415 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.417 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 67.56 25.43 73.88 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.484 1.115 . . . . 62.01 111.007 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 901' ' ' VAL . . . . . 0.982 HG12 ' OG1' ' A' ' 899' ' ' THR . 7.2 p -111.55 133.37 57.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.456 0.739 . . . . 62.31 109.313 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 902' ' ' GLN . . . . . 0.405 ' C ' ' OG1' ' A' ' 903' ' ' THR . 26.8 pt20 -103.64 149.72 24.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 55.43 110.3 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 903' ' ' THR . . . . . 0.405 ' OG1' ' C ' ' A' ' 902' ' ' GLN . 2.4 m -154.01 141.46 19.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 74.42 110.387 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -117.55 130.15 56.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 54.23 109.276 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 57.7 m-85 -98.45 -166.93 1.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 64.0 111.018 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 13.2 m -128.0 -50.87 1.33 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 51.14 109.956 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 907' ' ' LYS . . . . . 0.454 ' HD3' ' CZ3' ' A' ' 908' ' ' TRP . 0.2 OUTLIER -105.28 159.39 15.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 64.11 109.312 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 908' ' ' TRP . . . . . 0.461 ' HA ' HD12 ' A' ' 889' ' ' ILE . 0.8 OUTLIER -77.13 -15.87 59.38 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.988 -1.116 . . . . 51.41 107.988 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.52 -23.58 1.67 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.145 . . . . 72.41 109.309 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -91.99 35.55 0.98 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 63.33 109.268 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 51.5 p90 -68.81 157.01 37.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 65.02 111.014 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 1.1 t60 -128.86 18.65 6.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.132 . . . . 74.53 109.638 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 913' ' ' PHE . . . . . 0.543 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 4.7 m-85 -143.59 -177.24 5.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 60.24 111.021 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 21.4 pt-20 -128.02 168.15 15.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 74.32 110.283 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 915' ' ' LYS . . . . . 0.654 ' HA ' HG23 ' A' ' 825' ' ' VAL . 0.0 OUTLIER -62.81 126.63 27.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 74.33 109.317 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.701 HG23 ' HD2' ' A' ' 917' ' ' PRO . 11.6 mt -134.82 142.34 41.95 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 73.43 109.308 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.701 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.0 118.55 5.31 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.547 1.814 . . . . 60.23 111.023 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 0.653 ' CE1' HD21 ' A' ' 834' ' ' LEU . 3.5 t80 -52.57 99.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.554 1.159 . . . . 75.22 111.061 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -64.94 125.8 89.83 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 45.25 109.337 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 920' ' ' PRO . . . . . 0.551 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.02 -19.55 17.69 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.524 1.802 . . . . 72.13 110.981 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.11 -15.73 62.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 60.11 109.317 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 922' ' ' GLU . . . . . 0.485 ' OE1' ' CZ ' ' A' ' 824' ' ' ARG . 1.4 mt-10 -102.52 -21.64 14.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 74.44 110.327 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 923' ' ' MET . . . . . 0.47 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 20.9 tpp -73.77 -32.56 63.85 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.578 1.174 . . . . 73.43 110.992 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 1.7 p -148.43 152.01 36.22 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.474 1.109 . . . . 72.03 110.033 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 21.8 ttpp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.152 . . . . 70.44 109.329 179.997 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 805' ' ' ASN . . . . . 0.622 ' OD1' ' HB2' ' A' ' 821' ' ' ALA . 7.0 t30 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.318 -0.623 . . . . 72.24 109.318 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.749 ' HD2' HG22 ' A' ' 894' ' ' VAL . 0.9 OUTLIER -133.7 150.64 51.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 62.54 109.295 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 895' ' ' GLU . 27.5 ttmt -97.1 155.55 16.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 71.21 109.326 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.57 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.9 mp -123.1 149.16 44.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 72.44 109.299 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 809' ' ' LEU . . . . . 0.67 HD13 ' CB ' ' A' ' 895' ' ' GLU . 6.1 mp -129.66 170.37 13.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 54.13 109.311 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.444 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.6 OUTLIER -104.8 108.17 19.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 72.52 108.294 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 70.9 ttt180 -41.0 -28.09 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 75.34 110.302 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 812' ' ' LYS . . . . . 0.514 ' CE ' ' N ' ' A' ' 812' ' ' LYS . 3.7 mmpt? -43.65 -78.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 73.14 109.328 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 3.7 t -116.57 22.8 12.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 55.25 108.287 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.613 ' C ' HD23 ' A' ' 809' ' ' LEU . 5.7 mmmm 47.01 65.66 1.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.43 1.081 . . . . 72.5 109.3 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 815' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -130.37 149.28 52.12 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.137 . . . . 64.45 109.296 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.562 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.5 tm? -40.12 132.04 1.95 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 74.41 109.295 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.558 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -120.2 -41.33 2.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.14 . . . . 74.15 109.304 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 818' ' ' CYS . . . . . 0.498 ' SG ' ' CD1' ' A' ' 838' ' ' PHE . 1.0 OUTLIER -176.4 -169.68 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 61.24 108.294 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 819' ' ' TYR . . . . . 0.972 ' O ' HG23 ' A' ' 823' ' ' VAL . 83.7 m-85 -131.11 147.65 52.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 75.54 110.982 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.476 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.5 OUTLIER -70.1 -16.43 63.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 70.44 110.404 179.95 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 821' ' ' ALA . . . . . 0.622 ' HB2' ' OD1' ' A' ' 805' ' ' ASN . . . -83.43 -16.19 46.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 62.0 109.275 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -108.27 -6.68 16.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 73.33 109.299 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 0.972 HG23 ' O ' ' A' ' 819' ' ' TYR . 77.4 t -82.08 138.63 19.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.128 . . . . 72.34 109.296 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -147.65 139.03 23.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 60.51 110.304 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.703 HG12 ' HA ' ' A' ' 831' ' ' TYR . 0.8 OUTLIER -105.41 149.51 8.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.467 1.104 . . . . 75.41 109.295 -179.988 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.614 HG22 ' O ' ' A' ' 826' ' ' ILE . 4.0 mt -96.53 83.13 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 71.32 109.281 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 13.1 mt-10 76.98 25.55 0.81 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 73.01 110.255 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 828' ' ' GLU . . . . . 0.47 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 16.5 mt-10 57.41 31.83 20.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.104 . . . . 75.21 110.266 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 4.7 m -114.02 -38.59 4.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 73.11 108.268 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 1.165 ' CD2' HG13 ' A' ' 886' ' ' VAL . 1.4 t-160 -131.23 135.01 47.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.108 . . . . 75.34 109.63 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 831' ' ' TYR . . . . . 0.928 ' CE2' HG11 ' A' ' 823' ' ' VAL . 0.9 OUTLIER -94.52 130.87 40.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 65.2 110.989 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 832' ' ' THR . . . . . 0.562 HG22 ' H ' ' A' ' 833' ' ' VAL . 2.6 m -141.68 -176.27 4.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 74.53 110.399 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 0.78 HG22 HG22 ' A' ' 823' ' ' VAL . 13.6 t -151.02 156.58 6.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 61.11 109.341 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.47 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 0.7 OUTLIER -125.26 -176.54 3.61 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.548 1.155 . . . . 75.44 109.307 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 96.78 135.68 8.65 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.48 1.113 . . . . 70.51 111.045 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -64.17 -27.19 68.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 0.794 . . . . 72.43 109.279 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -60.17 -31.32 70.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 55.35 109.33 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 838' ' ' PHE . . . . . 0.498 ' CD1' ' SG ' ' A' ' 818' ' ' CYS . 2.3 t80 -80.79 -32.66 35.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 74.21 111.001 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 26.2 mtmt -59.39 -42.12 91.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 70.13 109.29 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -84.58 -8.1 59.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 62.12 110.298 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 4.1 t -78.67 -27.02 45.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.463 1.102 . . . . 73.34 108.3 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.479 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.4 OUTLIER -133.76 -170.42 2.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 72.3 110.995 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.789 HG22 ' O ' ' A' ' 863' ' ' PHE . 4.0 m -152.26 161.8 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.105 . . . . 72.4 109.296 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.8 p -135.3 136.02 41.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 73.43 109.976 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 845' ' ' ARG . . . . . 0.615 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 4.7 mmm-85 -128.26 152.3 77.71 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 72.1 110.294 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.183 0 O-C-N 124.493 1.786 . . . . 73.11 111.027 179.998 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 856' ' ' PHE . . . . . 0.427 ' CD2' ' CE1' ' A' ' 879' ' ' TYR . 21.5 m-85 . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.522 0.201 . . . . 74.34 110.999 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -99.52 135.4 40.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 45.13 110.276 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 11.8 ptpt -122.85 130.59 53.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 72.15 109.296 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 40.6 mtt180 -131.65 15.63 4.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 74.41 110.293 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 860' ' ' ALA . . . . . 0.817 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -156.83 140.03 15.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 63.54 109.274 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 861' ' ' LYS . . . . . 0.558 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 0.0 OUTLIER -99.31 139.53 34.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 73.2 109.327 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.473 HG21 ' HB3' ' A' ' 885' ' ' PRO . 1.0 OUTLIER -102.42 139.6 23.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 74.34 109.339 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 863' ' ' PHE . . . . . 0.789 ' O ' HG22 ' A' ' 843' ' ' VAL . 27.3 m-85 -141.55 152.7 44.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 73.23 110.957 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 864' ' ' CYS . . . . . 0.575 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 1.6 m -60.15 138.61 57.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 74.23 108.33 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -74.94 -15.26 60.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 73.41 109.272 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 16.1 mmm180 -65.01 -173.27 0.11 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 73.3 110.29 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 17.4 tt0 -46.19 -43.87 15.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 73.25 110.287 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 10.1 m120 -74.11 102.21 4.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.117 . . . . 54.41 109.289 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 17.6 m -108.34 -20.52 13.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 72.41 108.297 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 19.8 m -90.93 22.41 3.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 71.23 109.96 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 2.6 t-80 -127.99 116.64 20.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 74.12 109.624 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 872' ' ' ASP . . . . . 0.563 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 1.9 p-10 -103.92 139.77 38.63 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.473 1.108 . . . . 61.45 109.316 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.575 ' HE1' ' N ' ' A' ' 864' ' ' CYS . 0.0 OUTLIER -120.6 0.47 10.45 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.509 1.131 . . . . 75.41 108.013 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 874' ' ' GLY . . . . . 0.748 ' HA3' HD13 ' A' ' 887' ' ' ILE . . . -160.81 -165.43 17.57 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.475 1.109 . . . . 54.33 110.975 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.61 ' O ' HD12 ' A' ' 875' ' ' ILE . 1.4 pp -146.34 140.37 20.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 0.747 . . . . 70.34 109.305 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.817 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 2.1 t60 -81.79 116.14 21.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 64.54 109.555 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.445 HG22 ' O ' ' A' ' 884' ' ' ILE . 2.9 m -119.1 -173.44 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.433 1.083 . . . . 63.01 109.33 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 1.3 tmtm? -156.0 132.91 10.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 65.14 109.304 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.523 ' CE2' HD11 ' A' ' 884' ' ' ILE . 11.4 m-85 -113.73 164.3 13.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 72.33 110.976 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 18.2 mmmt -65.9 -11.48 47.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 75.03 109.282 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 881' ' ' THR . . . . . 0.432 ' OG1' ' N ' ' A' ' 882' ' ' PHE . 19.2 p -99.5 -59.76 1.66 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 74.54 110.342 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 882' ' ' PHE . . . . . 0.552 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 44.0 m-85 -144.4 164.27 31.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 70.43 111.024 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 883' ' ' GLU . . . . . 0.475 ' O ' HG23 ' A' ' 884' ' ' ILE . 10.5 pt-20 -113.86 115.9 28.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 75.34 110.312 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.714 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 1.2 pp -156.8 161.54 29.33 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 72.41 109.263 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 885' ' ' PRO . . . . . 0.473 ' HB3' HG21 ' A' ' 862' ' ' ILE . 18.2 Cg_endo -75.0 158.29 42.28 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.491 1.785 . . . . 75.11 111.002 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 1.165 HG13 ' CD2' ' A' ' 830' ' ' HIS . 2.7 t -116.24 129.35 72.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.095 . . . . 71.34 109.256 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.754 HG21 ' CE2' ' A' ' 892' ' ' PHE . 4.7 mm -123.77 167.37 17.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 71.54 109.26 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.471 ' N ' HG22 ' A' ' 887' ' ' ILE . 0.0 OUTLIER -120.51 178.16 4.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 63.35 109.298 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.565 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 0.9 OUTLIER -78.84 -29.28 14.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 72.51 109.275 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -90.98 30.58 1.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.158 . . . . 72.25 110.284 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 891' ' ' SER . . . . . 0.483 ' OG ' ' CG2' ' A' ' 887' ' ' ILE . 1.2 p -106.17 -47.95 3.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 74.41 109.99 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 892' ' ' PHE . . . . . 0.754 ' CE2' HG21 ' A' ' 887' ' ' ILE . 0.3 OUTLIER -130.93 166.13 21.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.133 . . . . 73.14 110.983 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 893' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -95.02 169.78 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.107 . . . . 65.44 109.321 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.749 HG22 ' HD2' ' A' ' 806' ' ' LYS . 1.2 p -121.56 109.07 23.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 73.53 109.311 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 895' ' ' GLU . . . . . 0.67 ' CB ' HD13 ' A' ' 809' ' ' LEU . 1.7 tm-20 -106.51 115.82 30.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 63.51 110.278 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.438 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -72.51 143.21 48.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.56 1.162 . . . . 55.51 109.281 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -89.72 -15.27 8.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.151 . . . . 72.02 109.319 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -92.16 -19.08 22.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 53.1 109.301 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 899' ' ' THR . . . . . 1.004 ' OG1' HG12 ' A' ' 901' ' ' VAL . 4.5 p -118.38 -29.53 5.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 64.02 110.401 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.438 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 67.56 24.89 73.95 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.454 1.097 . . . . 73.13 111.012 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 901' ' ' VAL . . . . . 1.004 HG12 ' OG1' ' A' ' 899' ' ' THR . 7.3 p -111.75 138.56 39.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 73.22 109.327 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 902' ' ' GLN . . . . . 0.525 ' OE1' HD22 ' A' ' 809' ' ' LEU . 28.5 mt-30 -92.22 154.02 18.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 63.12 110.322 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 10.4 m -154.3 133.07 12.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 75.4 110.431 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -110.23 103.65 12.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 44.45 109.333 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 905' ' ' TYR . . . . . 0.526 ' CB ' ' CD1' ' A' ' 889' ' ' ILE . 22.4 m-85 -66.44 -168.26 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 75.25 111.005 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 6.3 t -124.42 -52.24 1.73 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 55.43 109.991 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 907' ' ' LYS . . . . . 0.478 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -134.56 152.71 51.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 73.45 109.286 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 908' ' ' TRP . . . . . 0.565 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 4.0 m-90 -53.78 -24.98 16.98 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.003 -1.11 . . . . 75.51 108.003 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 7.7 ptpt -56.39 -38.45 71.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.582 1.176 . . . . 62.3 109.324 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 18.7 t0 -67.9 -22.15 65.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 64.31 109.315 179.94 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.88 155.62 37.29 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 74.3 111.016 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 5.3 t60 -125.3 32.12 5.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 74.32 109.605 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -67.42 -165.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.513 1.133 . . . . 45.55 111.014 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -142.94 169.82 16.84 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 62.01 110.328 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 915' ' ' LYS . . . . . 0.47 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 1.2 ptmm? -87.11 127.08 35.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 73.54 109.299 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.473 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 17.0 mt -135.14 139.96 33.34 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 73.33 109.286 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.473 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.03 121.13 6.38 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.525 1.803 . . . . 73.13 110.987 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 0.714 ' HZ ' HG21 ' A' ' 884' ' ' ILE . 3.9 t80 -66.06 95.23 0.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 71.34 110.962 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -73.78 133.93 78.99 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 74.1 109.287 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 920' ' ' PRO . . . . . 0.552 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -74.97 -19.2 18.15 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.428 1.752 . . . . 74.53 111.032 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.72 -20.67 66.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.084 . . . . 65.41 109.33 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -86.46 -34.97 19.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 72.33 110.305 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 923' ' ' MET . . . . . 0.464 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 5.6 ttm -65.68 -36.17 82.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 55.4 111.031 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 1.3 p -97.41 166.75 11.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 61.1 109.989 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 6.2 ttpp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 74.41 109.276 -179.976 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 805' ' ' ASN . . . . . 0.441 ' OD1' ' HB2' ' A' ' 821' ' ' ALA . 4.5 t30 . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.282 -0.636 . . . . 71.12 109.282 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.744 ' H ' HG22 ' A' ' 820' ' ' THR . 16.2 ttpt -134.47 150.94 50.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 74.35 109.331 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.53 ' HG3' HD23 ' A' ' 816' ' ' LEU . 24.4 ttpt -96.67 156.32 16.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 74.22 109.31 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.877 ' HG ' HG13 ' A' ' 894' ' ' VAL . 5.8 mp -127.53 145.41 50.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 72.12 109.332 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 809' ' ' LEU . . . . . 0.412 ' HG ' ' N ' ' A' ' 816' ' ' LEU . 6.7 mp -124.13 168.74 12.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 65.4 109.293 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.442 ' O ' ' N ' ' A' ' 814' ' ' LYS . 3.9 t -103.98 118.75 37.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 73.21 108.308 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 811' ' ' ARG . . . . . 0.52 ' HG3' HD22 ' A' ' 904' ' ' LEU . 1.2 tmt_? -56.42 -15.72 4.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 74.3 110.3 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 812' ' ' LYS . . . . . 0.426 ' HE2' ' CA ' ' A' ' 812' ' ' LYS . 0.0 OUTLIER -54.91 -74.22 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 75.41 109.293 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 813' ' ' CYS . . . . . 0.403 ' N ' ' HG3' ' A' ' 812' ' ' LYS . 63.7 m -119.22 23.18 11.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 73.31 108.3 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 810' ' ' CYS . 1.9 mmmm 46.23 71.47 0.29 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 73.45 109.274 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -141.21 146.68 37.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 65.32 109.306 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.709 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.0 OUTLIER -40.2 138.87 0.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 73.11 109.292 179.96 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.565 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -125.95 -48.08 1.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 73.34 109.276 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -167.77 -174.34 2.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.149 . . . . 61.41 108.312 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 819' ' ' TYR . . . . . 0.97 ' O ' HG23 ' A' ' 823' ' ' VAL . 90.0 m-85 -131.55 143.35 50.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 73.1 111.018 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.744 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -60.36 -26.22 66.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 64.21 110.382 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 821' ' ' ALA . . . . . 0.441 ' HB2' ' OD1' ' A' ' 805' ' ' ASN . . . -66.94 -17.18 64.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 61.22 109.268 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 66.3 m-20 -110.22 -26.79 9.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 74.1 109.359 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 0.97 HG23 ' O ' ' A' ' 819' ' ' TYR . 15.0 t -73.44 110.54 7.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 51.12 109.292 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 824' ' ' ARG . . . . . 0.453 ' CZ ' HD13 ' A' ' 916' ' ' ILE . 9.4 mmt180 -125.32 136.71 53.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 73.53 110.291 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.728 HG12 ' O ' ' A' ' 830' ' ' HIS . 2.1 m -101.78 143.01 15.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 73.52 109.344 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.633 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.7 mt -80.34 85.29 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.135 . . . . 75.21 109.331 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 54.44 27.71 8.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 62.5 110.291 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 23.3 mt-10 73.16 44.31 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 65.33 110.268 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 3.1 t -115.68 -40.98 3.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 72.43 108.34 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 0.728 ' O ' HG12 ' A' ' 825' ' ' VAL . 0.8 OUTLIER -138.3 164.09 30.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 71.14 109.611 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 831' ' ' TYR . . . . . 0.594 ' OH ' ' CD1' ' A' ' 913' ' ' PHE . 0.1 OUTLIER -124.92 101.98 7.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.417 1.073 . . . . 70.4 110.972 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 832' ' ' THR . . . . . 0.699 HG21 ' HE2' ' A' ' 918' ' ' PHE . 10.3 t -130.26 -172.0 2.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 74.24 110.33 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 0.799 HG22 HG22 ' A' ' 823' ' ' VAL . 22.6 t -141.72 151.59 19.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 74.22 109.272 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.847 HD22 ' CE1' ' A' ' 918' ' ' PHE . 4.7 mt -101.93 -176.1 3.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 65.01 109.313 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 80.36 136.02 1.58 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.515 1.135 . . . . 63.23 111.0 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -67.22 -18.65 65.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 0.774 . . . . 63.52 109.329 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -61.94 -32.44 72.86 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.468 1.105 . . . . 74.4 109.255 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 838' ' ' PHE . . . . . 0.449 ' CD2' ' HB ' ' A' ' 833' ' ' VAL . 5.9 t80 -82.7 -23.28 34.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 74.42 111.011 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 839' ' ' LYS . . . . . 0.427 ' NZ ' ' O ' ' A' ' 924' ' ' SER . 48.4 mttt -64.18 -38.45 91.11 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.492 1.12 . . . . 73.34 109.275 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -83.91 -8.66 59.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 72.14 110.309 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 33.1 m -76.93 -24.76 52.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 63.15 108.31 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.548 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.7 p90 -128.39 -170.18 2.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.123 . . . . 74.23 111.015 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.548 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 4.5 m -152.46 162.28 2.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 72.23 109.277 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 11.1 p -138.79 126.05 21.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 73.21 110.015 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 9.6 mmm-85 -115.33 148.74 41.48 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 72.22 110.28 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.361 1.186 0 O-C-N 124.515 1.797 . . . . 75.55 110.98 179.999 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 10.5 m-85 . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.479 0.181 . . . . 63.44 111.037 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -120.12 121.97 40.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 62.03 110.298 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 858' ' ' LYS . . . . . 0.441 ' CB ' HG12 ' A' ' 877' ' ' VAL . 0.0 OUTLIER -110.22 132.05 54.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 55.41 109.284 180.0 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 38.8 ttp85 -132.16 21.94 4.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 72.42 110.317 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 860' ' ' ALA . . . . . 0.594 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -170.55 148.44 3.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 71.24 109.283 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 861' ' ' LYS . . . . . 0.673 ' HG3' HG22 ' A' ' 875' ' ' ILE . 2.3 mppt? -109.38 128.8 55.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 75.41 109.301 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.467 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.1 pp -99.28 148.22 6.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.508 1.13 . . . . 72.14 109.357 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 863' ' ' PHE . . . . . 0.515 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 28.6 m-85 -142.71 171.64 13.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 72.13 111.036 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 864' ' ' CYS . . . . . 0.488 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 4.5 t -69.55 148.4 49.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 74.4 108.327 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -89.69 -23.65 21.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 72.41 109.301 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 9.0 mmt180 -55.32 -176.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 75.41 110.26 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 60.9 tt0 -54.57 -19.22 5.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 70.13 110.253 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 868' ' ' ASN . . . . . 0.412 ' HB3' ' CB ' ' A' ' 871' ' ' HIS . 3.2 m120 -63.24 121.14 12.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 62.32 109.339 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 7.2 p -109.24 -45.8 3.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 65.15 108.301 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 4.4 m -91.39 34.4 0.96 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 71.14 109.968 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 871' ' ' HIS . . . . . 0.412 ' CB ' ' HB3' ' A' ' 868' ' ' ASN . 28.2 t60 -125.18 111.26 15.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 71.43 109.611 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -103.78 127.77 51.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 63.2 109.28 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.527 ' CH2' ' HB1' ' A' ' 817' ' ' ALA . 30.1 m0 -81.81 -53.59 6.06 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.01 -1.107 . . . . 73.3 108.01 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -155.17 -149.7 5.37 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.496 1.123 . . . . 55.41 110.98 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.673 HG22 ' HG3' ' A' ' 861' ' ' LYS . 1.6 pp -126.7 171.95 14.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.528 0.781 . . . . 62.51 109.337 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.594 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.8 t60 -107.25 128.42 54.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 73.42 109.581 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.52 HG22 HG12 ' A' ' 886' ' ' VAL . 1.4 m -149.56 -179.19 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 65.12 109.302 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 3.2 ttpm? -139.05 159.3 42.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 72.22 109.289 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.559 ' CE2' HG21 ' A' ' 826' ' ' ILE . 6.0 t80 -131.75 153.41 50.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 73.23 111.018 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 28.2 mmtp -40.51 -35.74 0.49 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 64.31 109.257 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 881' ' ' THR . . . . . 0.453 HG23 ' CE2' ' A' ' 879' ' ' TYR . 66.8 p -70.15 -75.03 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 71.12 110.401 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 882' ' ' PHE . . . . . 0.542 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 98.4 m-85 -142.35 173.11 11.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 64.54 111.007 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 883' ' ' GLU . . . . . 0.461 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 6.3 pt-20 -99.26 108.68 21.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.132 . . . . 73.22 110.302 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.476 HG21 ' HE2' ' A' ' 923' ' ' MET . 1.2 pp -149.37 154.89 39.19 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 73.23 109.291 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 150.35 37.96 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.491 1.785 . . . . 75.11 111.02 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 0.52 HG12 HG22 ' A' ' 877' ' ' VAL . 0.2 OUTLIER -115.18 126.43 72.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.532 1.145 . . . . 64.45 109.248 -179.929 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.594 ' CG2' ' CB ' ' A' ' 891' ' ' SER . 29.6 mt -111.67 168.7 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.545 1.153 . . . . 62.34 109.257 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.523 ' N ' HG22 ' A' ' 887' ' ' ILE . 4.4 pttm -106.93 -172.1 2.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 72.32 109.329 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.477 ' CD1' ' O ' ' A' ' 907' ' ' LYS . 2.2 tt -85.06 -32.64 7.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.156 . . . . 74.53 109.306 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -90.63 35.01 0.88 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 74.43 110.303 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 891' ' ' SER . . . . . 0.594 ' CB ' ' CG2' ' A' ' 887' ' ' ILE . 1.5 t -102.14 -31.15 10.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.112 . . . . 73.23 110.036 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 892' ' ' PHE . . . . . 0.44 ' CD1' HD23 ' A' ' 808' ' ' LEU . 2.1 p90 -157.06 166.7 32.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 70.41 111.022 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.75 ' CG1' HD23 ' A' ' 904' ' ' LEU . 1.2 m -95.49 166.8 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 62.05 109.323 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.877 HG13 ' HG ' ' A' ' 808' ' ' LEU . 1.3 t -126.23 113.76 35.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 64.33 109.35 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -115.81 123.09 47.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 74.01 110.321 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.469 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -71.0 142.6 50.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.1 . . . . 71.3 109.283 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.64 -6.58 10.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.579 1.175 . . . . 73.21 109.293 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -96.75 -6.58 35.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 74.34 109.335 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 899' ' ' THR . . . . . 0.488 ' OG1' HG23 ' A' ' 901' ' ' VAL . 1.8 p -141.55 -47.42 0.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 61.14 110.431 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 95.12 15.52 44.49 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.492 1.12 . . . . 53.3 110.988 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 901' ' ' VAL . . . . . 0.488 HG23 ' OG1' ' A' ' 899' ' ' THR . 22.4 t -84.46 110.73 19.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.509 0.77 . . . . 65.42 109.296 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 22.8 pt20 -91.35 149.76 21.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 75.45 110.298 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 903' ' ' THR . . . . . 0.413 ' CG2' ' CE1' ' A' ' 905' ' ' TYR . 18.5 m -152.13 153.55 34.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 65.24 110.383 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 904' ' ' LEU . . . . . 0.75 HD23 ' CG1' ' A' ' 893' ' ' VAL . 0.3 OUTLIER -136.11 120.1 17.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 65.22 109.294 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 905' ' ' TYR . . . . . 0.413 ' CE1' ' CG2' ' A' ' 903' ' ' THR . 24.0 m-85 -103.69 172.82 6.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.584 1.177 . . . . 73.21 110.984 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -137.3 26.87 2.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 64.25 110.034 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 907' ' ' LYS . . . . . 0.479 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.2 OUTLIER -158.29 130.01 6.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 75.24 109.296 179.955 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 908' ' ' TRP . . . . . 0.589 ' HA ' ' CE1' ' A' ' 911' ' ' PHE . 4.1 m-90 -59.88 -24.22 64.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 74.42 108.033 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 18.8 pttt -56.31 -19.06 12.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 54.45 109.254 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 12.5 m-20 -94.8 23.68 5.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 1.09 . . . . 70.42 109.319 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 911' ' ' PHE . . . . . 0.589 ' CE1' ' HA ' ' A' ' 908' ' ' TRP . 2.5 m-30 -74.27 136.09 42.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 75.01 110.979 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 42.1 t60 -131.23 13.08 5.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.543 1.152 . . . . 74.5 109.595 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 913' ' ' PHE . . . . . 0.594 ' CD1' ' OH ' ' A' ' 831' ' ' TYR . 6.0 m-85 -86.31 -172.51 4.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 71.32 110.981 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -133.99 141.97 47.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 73.05 110.306 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 9.6 ptpt -64.48 110.84 2.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 75.04 109.319 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.659 HG23 ' HD2' ' A' ' 917' ' ' PRO . 40.1 mt -120.54 141.44 32.17 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 71.04 109.266 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.659 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.02 140.65 25.64 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.545 1.813 . . . . 70.43 111.018 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 0.847 ' CE1' HD22 ' A' ' 834' ' ' LEU . 0.3 OUTLIER -86.36 114.85 23.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 75.5 111.004 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -86.5 134.07 38.79 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 73.21 109.274 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 920' ' ' PRO . . . . . 0.542 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.2 Cg_endo -75.01 -11.57 21.46 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.487 1.783 . . . . 72.23 110.993 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -73.21 -27.23 61.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 73.13 109.326 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 922' ' ' GLU . . . . . 0.443 ' OE2' HD12 ' A' ' 834' ' ' LEU . 0.3 OUTLIER -83.21 -50.15 8.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 75.01 110.277 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 923' ' ' MET . . . . . 0.528 ' CG ' ' CE1' ' A' ' 918' ' ' PHE . 8.4 mtt -40.44 -46.73 2.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 73.33 110.998 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 924' ' ' SER . . . . . 0.427 ' O ' ' NZ ' ' A' ' 839' ' ' LYS . 66.7 m -42.27 162.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 65.43 109.98 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 18.5 ttmm . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 63.12 109.307 179.965 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 805' ' ' ASN . . . . . . . . . . . . . 5.1 t30 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.278 -0.638 . . . . 72.42 109.278 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.724 ' H ' HG22 ' A' ' 820' ' ' THR . 1.4 ttpm? -136.28 150.36 48.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 74.23 109.332 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.815 ' HG3' HD23 ' A' ' 816' ' ' LEU . 16.0 ttpt -98.13 150.4 21.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 73.31 109.292 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.796 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.4 mp -123.11 150.71 42.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.097 . . . . 74.4 109.301 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 809' ' ' LEU . . . . . 0.422 HD13 ' CB ' ' A' ' 895' ' ' GLU . 6.1 mp -127.12 163.67 23.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 72.21 109.282 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 814' ' ' LYS . 4.1 t -104.42 111.66 24.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 61.2 108.322 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 811' ' ' ARG . . . . . 0.592 ' CD ' ' CD2' ' A' ' 904' ' ' LEU . 2.9 tpt180 -45.93 -24.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.137 . . . . 72.14 110.342 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 812' ' ' LYS . . . . . 0.427 ' HE2' ' CD2' ' A' ' 871' ' ' HIS . 12.9 mmmt -44.4 -78.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.437 1.086 . . . . 74.31 109.281 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 3.9 m -114.65 19.35 16.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 74.52 108.333 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 810' ' ' CYS . 5.3 mmmm 49.35 71.13 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 65.54 109.283 179.952 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 815' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -142.89 148.71 37.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 42.13 109.3 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.815 HD23 ' HG3' ' A' ' 807' ' ' LYS . 1.5 tm? -40.2 130.36 2.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 70.14 109.308 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -115.17 -40.81 3.4 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 75.13 109.321 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -174.12 -173.62 0.82 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 74.23 108.328 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 81.0 m-85 -131.31 147.86 52.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 62.54 111.014 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.935 ' O ' HG12 ' A' ' 823' ' ' VAL . 0.7 OUTLIER -66.42 -22.62 66.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 51.41 110.375 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -73.59 -4.46 34.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 30.01 109.26 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -122.47 1.97 9.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 64.11 109.254 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 0.935 HG12 ' O ' ' A' ' 820' ' ' THR . 4.8 p -83.74 141.98 14.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.482 1.114 . . . . 74.31 109.335 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 824' ' ' ARG . . . . . 0.483 ' HG3' HD11 ' A' ' 834' ' ' LEU . 22.0 mmt85 -151.61 117.52 5.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 73.11 110.291 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.586 HG12 ' O ' ' A' ' 830' ' ' HIS . 4.1 m -91.91 145.66 7.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 74.3 109.297 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.662 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.3 mt -91.04 83.13 2.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 64.12 109.29 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 53.8 mt-10 64.62 33.67 10.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 70.2 110.311 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 12.0 mt-10 58.36 41.47 23.0 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.13 . . . . 61.13 110.298 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 6.7 t -112.29 -37.8 4.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 75.24 108.321 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 0.586 ' O ' HG12 ' A' ' 825' ' ' VAL . 0.2 OUTLIER -141.59 163.6 32.48 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 54.21 109.599 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 831' ' ' TYR . . . . . 0.911 ' CE2' HG21 ' A' ' 823' ' ' VAL . 2.0 t80 -119.22 106.47 12.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 75.54 111.005 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 832' ' ' THR . . . . . 0.45 ' OG1' ' N ' ' A' ' 833' ' ' VAL . 0.2 OUTLIER -125.63 172.47 9.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 73.22 110.4 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 0.45 ' N ' ' OG1' ' A' ' 832' ' ' THR . 3.2 t -127.43 161.93 33.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 61.24 109.246 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.662 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 13.2 mt -122.99 -176.04 3.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 73.31 109.268 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 79.87 139.93 2.15 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 74.11 110.988 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 836' ' ' ASP . . . . . 0.411 ' O ' ' HG2' ' A' ' 839' ' ' LYS . 0.7 OUTLIER -66.27 -11.56 51.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 0.788 . . . . 73.04 109.299 -180.0 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -68.7 -27.11 65.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 63.42 109.352 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 20.7 t80 -88.4 -36.38 16.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 72.21 111.025 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 839' ' ' LYS . . . . . 0.411 ' HG2' ' O ' ' A' ' 836' ' ' ASP . 0.0 OUTLIER -68.24 -38.45 81.86 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 54.51 109.298 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -75.41 -7.9 55.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.465 1.103 . . . . 62.41 110.294 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 2.0 m -85.27 -25.11 27.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 71.43 108.285 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.503 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.2 OUTLIER -131.79 -170.36 2.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 73.32 110.988 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.503 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 2.6 m -144.13 173.04 5.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 75.41 109.323 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 52.1 p -138.65 134.21 33.38 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.554 1.159 . . . . 70.04 110.014 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 845' ' ' ARG . . . . . 0.997 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 7.7 mmm180 -122.55 161.15 45.24 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 74.02 110.233 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.361 1.19 0 O-C-N 124.519 1.8 . . . . 72.32 110.972 -179.953 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 856' ' ' PHE . . . . . 0.785 ' CZ ' ' CE1' ' A' ' 879' ' ' TYR . 3.1 m-85 . . . . . 0 N--CA 1.453 -0.318 0 CA-C-O 120.491 0.186 . . . . 73.54 110.968 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.5 pt-20 -95.85 106.44 18.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 71.31 110.293 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 858' ' ' LYS . . . . . 0.833 ' HD3' HG21 ' A' ' 875' ' ' ILE . 11.4 pttm -81.18 108.3 14.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 73.35 109.253 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 859' ' ' ARG . . . . . 0.417 ' O ' ' HB2' ' A' ' 860' ' ' ALA . 55.7 mtm180 -92.55 13.05 20.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 64.41 110.286 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 860' ' ' ALA . . . . . 0.997 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -179.95 139.26 0.13 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 62.25 109.306 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 861' ' ' LYS . . . . . 0.402 ' HZ2' ' HD2' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -96.01 129.22 43.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 75.22 109.283 -179.954 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.592 ' O ' ' CD1' ' A' ' 863' ' ' PHE . 1.5 pt -89.31 171.24 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 75.32 109.271 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 863' ' ' PHE . . . . . 0.592 ' CD1' ' O ' ' A' ' 862' ' ' ILE . 57.1 m-85 -158.26 175.17 14.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 64.24 111.05 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 864' ' ' CYS . . . . . 0.416 ' HB3' ' NE1' ' A' ' 873' ' ' TRP . 14.1 p -77.48 145.37 37.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 63.03 108.316 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -84.66 -16.88 40.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 45.43 109.267 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 11.4 mmt180 -57.9 -174.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 60.13 110.331 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 27.8 mm-40 -54.84 -62.06 1.9 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 75.43 110.294 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 868' ' ' ASN . . . . . 0.654 ' CB ' ' CD2' ' A' ' 871' ' ' HIS . 29.3 m120 -40.75 132.0 2.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 71.11 109.27 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 2.2 t -108.08 -28.28 9.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 50.24 108.282 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 50.5 m -91.37 34.61 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 72.44 109.997 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 871' ' ' HIS . . . . . 0.654 ' CD2' ' CB ' ' A' ' 868' ' ' ASN . 2.5 m-70 -122.42 107.47 12.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.085 . . . . 43.44 109.588 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 -103.58 148.31 26.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 72.35 109.295 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.416 ' NE1' ' HB3' ' A' ' 864' ' ' CYS . 43.0 m0 -110.86 -52.5 2.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 70.42 107.996 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -148.49 -152.29 5.67 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.438 1.086 . . . . 25.03 110.987 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.833 HG21 ' HD3' ' A' ' 858' ' ' LYS . 1.6 pp -129.19 176.28 8.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.521 0.777 . . . . 75.01 109.282 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 876' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -112.33 117.74 33.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 64.11 109.597 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.671 HG13 HD13 ' A' ' 875' ' ' ILE . 27.5 m -125.9 169.36 17.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.538 1.149 . . . . 75.51 109.278 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 878' ' ' LYS . . . . . 0.4 ' HG2' ' N ' ' A' ' 879' ' ' TYR . 0.1 OUTLIER -139.07 145.15 39.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 73.52 109.247 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.785 ' CE1' ' CZ ' ' A' ' 856' ' ' PHE . 14.7 m-30 -120.4 164.04 16.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 61.22 111.011 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 26.4 mmtm -58.25 -17.55 20.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 64.34 109.3 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 7.2 m -91.31 -70.18 0.7 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.455 1.097 . . . . 74.24 110.439 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 882' ' ' PHE . . . . . 0.549 ' CZ ' ' HB3' ' A' ' 920' ' ' PRO . 20.5 m-85 -141.27 173.64 11.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 74.34 111.035 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 883' ' ' GLU . . . . . 0.416 ' O ' HG23 ' A' ' 884' ' ' ILE . 22.5 tt0 -112.48 118.92 36.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 75.43 110.304 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.556 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 1.1 pp -153.86 156.1 31.82 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 65.54 109.332 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 155.6 43.13 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.543 1.812 . . . . 73.22 111.025 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 0.65 HG23 ' CG2' ' A' ' 877' ' ' VAL . 56.6 t -120.98 126.3 75.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.436 1.085 . . . . 74.24 109.282 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.67 HG21 ' CE2' ' A' ' 892' ' ' PHE . 39.8 mt -111.16 167.44 5.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.133 . . . . 65.53 109.291 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.51 ' N ' HG22 ' A' ' 887' ' ' ILE . 0.0 OUTLIER -104.92 165.05 11.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 54.11 109.367 179.943 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.556 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 7.4 tp -76.37 -17.2 15.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 75.32 109.288 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -108.05 9.2 28.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 63.43 110.274 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 891' ' ' SER . . . . . 0.403 ' HB2' HG22 ' A' ' 887' ' ' ILE . 6.1 m -78.31 -39.0 41.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.12 . . . . 74.43 109.983 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 892' ' ' PHE . . . . . 0.67 ' CE2' HG21 ' A' ' 887' ' ' ILE . 1.4 p90 -135.03 165.33 25.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 73.33 110.994 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.779 HG12 HD23 ' A' ' 904' ' ' LEU . 1.0 OUTLIER -96.99 168.08 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 75.32 109.306 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.796 HG23 ' HG ' ' A' ' 808' ' ' LEU . 0.6 OUTLIER -123.35 112.36 33.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 75.24 109.265 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 895' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 807' ' ' LYS . 27.3 tt0 -111.82 107.66 16.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 62.13 110.266 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.407 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -62.03 144.25 55.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 52.51 109.298 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -89.91 -17.35 8.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 75.21 109.282 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -90.36 -18.98 24.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 74.33 109.255 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 899' ' ' THR . . . . . 1.003 ' OG1' HG12 ' A' ' 901' ' ' VAL . 4.2 p -117.95 -29.69 5.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.11 . . . . 70.31 110.422 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 66.24 26.68 72.61 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.492 1.12 . . . . 70.44 110.967 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 901' ' ' VAL . . . . . 1.003 HG12 ' OG1' ' A' ' 899' ' ' THR . 7.2 p -111.55 130.77 64.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.516 0.774 . . . . 74.14 109.313 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 5.4 pt20 -88.97 151.52 22.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.57 1.169 . . . . 61.14 110.284 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 87.0 m -154.15 136.71 15.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 71.23 110.39 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 904' ' ' LEU . . . . . 0.779 HD23 HG12 ' A' ' 893' ' ' VAL . 0.0 OUTLIER -114.6 108.72 17.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 45.21 109.325 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 905' ' ' TYR . . . . . 0.552 ' CD2' ' HB3' ' A' ' 910' ' ' ASP . 5.0 m-30 -68.35 -170.29 0.19 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 60.22 111.021 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 20.6 p -129.68 -47.7 1.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.13 . . . . 61.23 109.992 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 907' ' ' LYS . . . . . 0.417 ' HE2' ' CZ3' ' A' ' 908' ' ' TRP . 0.0 OUTLIER -129.89 155.31 46.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 75.23 109.273 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 908' ' ' TRP . . . . . 0.591 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 13.0 m-90 -65.41 -14.12 60.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 71.31 108.02 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 6.5 ptmm? -65.84 -13.03 58.77 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 73.43 109.292 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 910' ' ' ASP . . . . . 0.552 ' HB3' ' CD2' ' A' ' 905' ' ' TYR . 30.7 t0 -91.43 -1.2 57.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 71.22 109.286 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 911' ' ' PHE . . . . . 0.591 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -75.18 156.39 35.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 75.43 110.959 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 50.9 t-80 -135.16 10.76 3.55 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 74.31 109.587 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 913' ' ' PHE . . . . . 0.581 ' CZ ' ' CG1' ' A' ' 823' ' ' VAL . 0.9 OUTLIER -71.29 -165.46 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 62.04 111.05 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 7.5 pt-20 -139.38 152.93 47.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 74.24 110.347 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 915' ' ' LYS . . . . . 0.452 ' HA ' HG23 ' A' ' 825' ' ' VAL . 5.0 ptmt -69.07 131.54 45.17 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 52.45 109.267 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.603 HG23 ' HD2' ' A' ' 917' ' ' PRO . 35.2 mt -136.41 141.03 34.28 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 73.23 109.309 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.603 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.0 116.13 4.49 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.492 1.785 . . . . 65.24 111.009 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 0.662 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 2.6 t80 -53.82 111.76 0.8 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 74.52 111.031 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -85.17 132.65 44.74 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 61.44 109.259 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 920' ' ' PRO . . . . . 0.549 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -75.01 -18.21 18.88 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.505 1.792 . . . . 60.2 111.0 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -66.71 -18.68 65.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 61.3 109.272 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -91.5 -30.65 16.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 55.42 110.313 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 923' ' ' MET . . . . . 0.466 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 30.6 ttm -54.22 -55.31 29.28 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.132 . . . . 72.42 110.991 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -164.11 176.75 8.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 63.34 109.973 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 27.0 ttmt . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.136 . . . . 73.4 109.305 179.987 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 805' ' ' ASN . . . . . . . . . . . . . 2.1 t30 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.338 -0.615 . . . . 72.12 109.338 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.655 ' H ' HG22 ' A' ' 820' ' ' THR . 1.9 ttpm? -136.34 150.58 48.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 75.2 109.276 -179.927 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.463 ' O ' ' N ' ' A' ' 895' ' ' GLU . 30.7 ttmt -96.85 149.84 21.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 64.31 109.295 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.682 ' O ' HD12 ' A' ' 809' ' ' LEU . 5.6 mp -123.6 162.89 22.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 74.1 109.239 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 809' ' ' LEU . . . . . 0.682 HD12 ' O ' ' A' ' 808' ' ' LEU . 6.3 mp -137.99 168.02 20.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.127 . . . . 55.45 109.307 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.438 ' O ' ' N ' ' A' ' 814' ' ' LYS . 8.0 t -104.49 107.7 18.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 74.4 108.304 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 811' ' ' ARG . . . . . 0.452 ' HD2' HD22 ' A' ' 904' ' ' LEU . 57.8 ttt180 -42.74 -26.98 0.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 64.12 110.303 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 812' ' ' LYS . . . . . 0.423 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.0 OUTLIER -43.76 -78.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 73.04 109.277 -179.977 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 18.6 t -115.91 21.34 13.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 62.03 108.326 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.8 mmmm 47.05 69.62 0.48 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 73.42 109.269 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -137.74 150.95 47.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.126 . . . . 41.15 109.281 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.616 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.9 tm? -40.04 132.0 1.91 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 71.55 109.263 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.416 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -117.88 -48.12 2.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 70.42 109.283 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 818' ' ' CYS . . . . . 0.446 ' HB2' HG11 ' A' ' 833' ' ' VAL . 1.6 p -174.52 -173.39 0.75 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.13 . . . . 74.44 108.31 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 84.8 m-85 -124.94 145.3 49.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 74.01 111.029 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.655 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -60.95 -25.83 67.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 74.23 110.436 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -68.43 -10.67 56.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 74.41 109.279 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 822' ' ' ASP . . . . . 0.42 ' HB2' ' CG1' ' A' ' 833' ' ' VAL . 0.5 OUTLIER -114.42 -24.59 8.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 65.21 109.265 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 0.929 HG23 HG22 ' A' ' 833' ' ' VAL . 0.5 OUTLIER -72.93 116.67 15.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 75.45 109.297 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -133.67 142.46 48.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 74.02 110.292 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.554 HG12 ' O ' ' A' ' 830' ' ' HIS . 0.9 OUTLIER -105.08 141.55 20.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 71.44 109.318 179.954 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.551 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.4 mt -80.22 87.98 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 64.21 109.291 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 55.74 25.36 8.22 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 1.14 . . . . 74.04 110.317 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 828' ' ' GLU . . . . . 0.451 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 14.8 mt-10 71.0 44.72 0.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.542 1.151 . . . . 73.23 110.3 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 58.8 m -113.32 -38.36 4.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 63.31 108.341 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 0.665 ' HB3' HG13 ' A' ' 886' ' ' VAL . 20.2 m80 -151.04 164.11 37.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 71.33 109.594 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 831' ' ' TYR . . . . . . . . . . . . . 20.3 m-85 -107.88 124.42 50.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 70.34 111.029 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 832' ' ' THR . . . . . 0.445 ' OG1' ' N ' ' A' ' 833' ' ' VAL . 0.0 OUTLIER -141.65 170.96 14.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 70.04 110.423 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 0.929 HG22 HG23 ' A' ' 823' ' ' VAL . 2.4 t -139.8 148.76 22.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 74.34 109.329 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.743 HD22 ' CE1' ' A' ' 918' ' ' PHE . 1.7 mt -107.52 -176.7 3.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 71.22 109.329 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 86.81 117.71 1.09 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.484 1.115 . . . . 40.23 111.065 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 9.3 p-10 -53.74 -22.06 8.5 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 0.791 . . . . 73.22 109.293 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -57.28 -42.4 81.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 75.15 109.28 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 838' ' ' PHE . . . . . 0.567 ' CD2' ' HB ' ' A' ' 833' ' ' VAL . 18.1 t80 -86.33 -9.56 56.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 64.34 111.019 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 839' ' ' LYS . . . . . 0.415 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 35.1 mttm -83.66 -16.15 46.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 74.21 109.293 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -100.62 -21.01 15.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 75.42 110.32 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 841' ' ' CYS . . . . . 0.45 ' O ' ' HB3' ' A' ' 865' ' ' ALA . 13.7 p -68.52 -30.28 69.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 1.08 . . . . 61.35 108.235 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.461 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 1.1 p90 -107.47 -170.01 1.63 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 74.52 110.996 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.55 HG22 ' O ' ' A' ' 863' ' ' PHE . 9.0 m -150.38 160.81 4.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.145 . . . . 45.54 109.272 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.1 p -141.35 123.01 15.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 63.35 109.968 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 845' ' ' ARG . . . . . 0.405 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 10.4 mmm180 -114.22 155.01 46.19 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 64.1 110.32 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.359 1.12 0 O-C-N 124.478 1.778 . . . . 75.54 111.046 179.949 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 856' ' ' PHE . . . . . 0.68 ' CE2' ' CE1' ' A' ' 879' ' ' TYR . 1.9 m-85 . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.499 0.19 . . . . 75.43 111.012 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -104.87 129.62 53.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 53.13 110.316 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 858' ' ' LYS . . . . . 0.757 ' HB3' HG12 ' A' ' 877' ' ' VAL . 17.6 pttm -132.3 126.48 33.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 71.02 109.329 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 13.8 mtp85 -132.13 26.26 4.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 73.12 110.308 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 860' ' ' ALA . . . . . 0.527 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -158.67 152.23 23.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.123 . . . . 51.21 109.269 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 861' ' ' LYS . . . . . 0.574 ' HG3' HG22 ' A' ' 875' ' ' ILE . 3.3 mppt? -119.23 119.81 35.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 71.35 109.329 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.468 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.2 pp -86.89 139.02 17.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.565 1.165 . . . . 64.5 109.28 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 863' ' ' PHE . . . . . 0.55 ' O ' HG22 ' A' ' 843' ' ' VAL . 32.8 m-85 -133.36 175.48 9.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 61.52 110.968 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 864' ' ' CYS . . . . . 0.4 ' HB3' ' NE1' ' A' ' 873' ' ' TRP . 14.4 p -77.99 142.65 38.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.57 1.169 . . . . 70.32 108.267 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 865' ' ' ALA . . . . . 0.45 ' HB3' ' O ' ' A' ' 841' ' ' CYS . . . -80.21 -15.55 56.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 62.54 109.317 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 14.9 mmt180 -52.77 -178.29 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.576 1.172 . . . . 71.13 110.272 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 61.3 tt0 -53.36 -56.81 13.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 70.21 110.293 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 31.9 m-80 -53.95 129.23 33.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 70.52 109.319 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 32.0 m -107.83 -22.13 12.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 35.44 108.303 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 31.0 t -91.39 34.64 0.95 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 75.31 109.994 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 871' ' ' HIS . . . . . 0.407 ' CG ' ' HD2' ' A' ' 812' ' ' LYS . 53.3 m170 -129.17 102.13 6.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 72.12 109.592 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 1.1 p-10 -98.77 150.03 22.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 74.22 109.301 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.4 ' NE1' ' HB3' ' A' ' 864' ' ' CYS . 51.8 m0 -106.8 -53.17 2.66 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.979 -1.119 . . . . 72.11 107.979 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -143.03 -145.48 4.44 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.473 1.108 . . . . 71.14 111.032 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.574 HG22 ' HG3' ' A' ' 861' ' ' LYS . 2.3 pp -141.06 158.76 23.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 62.31 109.265 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.527 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.6 t60 -96.46 126.69 41.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.16 . . . . 74.01 109.578 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.757 HG12 ' HB3' ' A' ' 858' ' ' LYS . 10.6 m -133.87 -178.5 2.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 72.52 109.329 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 878' ' ' LYS . . . . . 0.451 ' HG3' ' CG ' ' A' ' 883' ' ' GLU . 11.2 ttmt -143.14 133.05 24.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.56 1.163 . . . . 75.23 109.285 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.68 ' CE1' ' CE2' ' A' ' 856' ' ' PHE . 14.9 m-30 -110.53 163.22 13.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 72.44 111.032 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 3.4 mppt? -62.8 -14.03 40.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.575 1.172 . . . . 74.34 109.307 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 881' ' ' THR . . . . . 0.581 ' O ' ' CD1' ' A' ' 882' ' ' PHE . 51.7 m -89.36 -66.54 0.91 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 73.22 110.396 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 882' ' ' PHE . . . . . 0.581 ' CD1' ' O ' ' A' ' 881' ' ' THR . 22.3 m-85 -150.63 173.74 13.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.155 . . . . 73.15 110.977 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 883' ' ' GLU . . . . . 0.451 ' CG ' ' HG3' ' A' ' 878' ' ' LYS . 29.5 tt0 -101.74 111.4 23.64 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 75.33 110.262 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.806 HG21 ' CZ ' ' A' ' 918' ' ' PHE . 1.2 pp -149.69 154.68 38.06 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.489 1.118 . . . . 75.33 109.312 179.924 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 163.84 34.56 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.472 1.775 . . . . 73.25 110.978 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 0.983 ' O ' HD13 ' A' ' 887' ' ' ILE . 2.6 t -116.27 145.72 21.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 70.35 109.281 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.983 HD13 ' O ' ' A' ' 886' ' ' VAL . 2.9 mm -136.45 178.87 4.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 71.12 109.327 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.69 ' H ' HG22 ' A' ' 887' ' ' ILE . 13.0 ptpt -131.68 -175.1 3.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.113 . . . . 55.33 109.28 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.554 HD12 ' HA ' ' A' ' 908' ' ' TRP . 7.4 tt -87.97 -35.35 8.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 75.44 109.301 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -91.02 33.77 0.94 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 74.03 110.365 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 891' ' ' SER . . . . . 0.498 ' OG ' HG22 ' A' ' 887' ' ' ILE . 6.4 p -106.43 -36.45 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.136 . . . . 70.32 110.003 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -137.93 -179.57 5.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 75.03 111.0 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.412 HG22 ' HB2' ' A' ' 809' ' ' LEU . 1.1 m -116.4 164.03 13.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 75.33 109.327 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 894' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -117.52 106.59 20.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 73.23 109.284 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 895' ' ' GLU . . . . . 0.463 ' N ' ' O ' ' A' ' 807' ' ' LYS . 21.7 tt0 -103.29 98.65 8.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 64.43 110.309 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.402 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -55.48 141.35 37.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 73.22 109.31 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 897' ' ' ILE . . . . . 0.447 ' CD1' ' HA ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -89.42 -13.93 9.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 63.31 109.317 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -91.19 -22.75 20.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 34.33 109.313 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 899' ' ' THR . . . . . 0.982 ' OG1' HG12 ' A' ' 901' ' ' VAL . 10.2 p -115.76 -29.04 6.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 63.55 110.385 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.402 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 69.33 20.24 75.02 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.503 1.127 . . . . 62.45 111.014 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 901' ' ' VAL . . . . . 0.982 HG12 ' OG1' ' A' ' 899' ' ' THR . 7.3 p -105.87 136.51 39.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.485 0.756 . . . . 75.42 109.313 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 902' ' ' GLN . . . . . 0.407 ' C ' ' OG1' ' A' ' 903' ' ' THR . 24.4 pt20 -99.79 148.74 24.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 73.04 110.299 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 903' ' ' THR . . . . . 0.407 ' OG1' ' C ' ' A' ' 902' ' ' GLN . 2.3 m -153.77 139.09 17.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 75.22 110.346 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 904' ' ' LEU . . . . . 0.452 HD22 ' HD2' ' A' ' 811' ' ' ARG . 0.3 OUTLIER -120.66 123.72 43.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 75.11 109.31 179.942 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 905' ' ' TYR . . . . . 0.46 ' CD2' HD11 ' A' ' 889' ' ' ILE . 32.0 m-85 -78.07 -173.53 3.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 72.11 111.041 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 3.6 m -116.43 -53.35 2.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 74.31 109.996 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 907' ' ' LYS . . . . . 0.615 ' HZ3' ' HA ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -127.28 154.56 44.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 74.33 109.296 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 908' ' ' TRP . . . . . 0.554 ' HA ' HD12 ' A' ' 889' ' ' ILE . 1.3 m-90 -56.07 -27.55 53.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 72.22 108.016 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 909' ' ' LYS . . . . . 0.438 ' N ' ' HD2' ' A' ' 909' ' ' LYS . 15.2 mmmt -41.8 -49.66 4.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 64.32 109.29 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -88.56 44.23 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 65.02 109.335 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 911' ' ' PHE . . . . . 0.452 ' N ' ' O ' ' A' ' 908' ' ' TRP . 2.5 p90 -62.11 157.11 19.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 35.33 111.013 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 912' ' ' HIS . . . . . 0.421 ' CB ' ' OH ' ' A' ' 905' ' ' TYR . 1.5 t-80 -132.37 23.65 4.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 74.44 109.569 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 913' ' ' PHE . . . . . 0.497 ' HE1' ' HG1' ' A' ' 820' ' ' THR . 49.8 m-85 -125.57 -174.36 3.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.153 . . . . 74.04 111.021 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -135.8 161.97 34.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 65.42 110.284 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 915' ' ' LYS . . . . . 0.469 ' HA ' HG23 ' A' ' 825' ' ' VAL . 1.0 OUTLIER -74.41 126.2 30.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 73.4 109.271 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.622 HG23 ' HD2' ' A' ' 917' ' ' PRO . 39.0 mt -135.09 141.05 36.68 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 74.33 109.368 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.622 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.4 Cg_endo -74.96 119.27 5.59 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.516 1.798 . . . . 72.12 111.038 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 0.806 ' CZ ' HG21 ' A' ' 884' ' ' ILE . 1.1 t80 -61.92 132.37 52.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 75.5 111.007 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -102.47 126.01 34.38 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 74.44 109.319 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 920' ' ' PRO . . . . . 0.518 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.2 Cg_endo -74.99 -11.27 21.49 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.495 1.787 . . . . 65.31 111.027 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -73.27 -22.28 60.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.125 . . . . 54.52 109.284 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 922' ' ' GLU . . . . . 0.482 ' HG3' HD13 ' A' ' 834' ' ' LEU . 1.5 mt-10 -80.56 -47.83 13.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 65.25 110.273 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 923' ' ' MET . . . . . 0.447 ' HG3' ' N ' ' A' ' 924' ' ' SER . 5.7 ptp -68.7 -38.43 80.28 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.508 1.13 . . . . 71.25 110.973 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 924' ' ' SER . . . . . 0.447 ' N ' ' HG3' ' A' ' 923' ' ' MET . 12.9 t -96.62 171.98 8.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 71.11 109.975 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 24.1 ttpt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 71.21 109.287 -179.993 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 805' ' ' ASN . . . . . 0.546 ' ND2' HD13 ' A' ' 897' ' ' ILE . 3.9 t30 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.321 -0.622 . . . . 72.02 109.321 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.429 ' HA ' ' CD1' ' A' ' 897' ' ' ILE . 25.7 ttpt -155.35 150.44 26.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 64.22 109.292 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 807' ' ' LYS . . . . . . . . . . . . . 31.4 ttmt -96.83 145.94 25.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 74.13 109.289 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.648 HD23 ' CD1' ' A' ' 892' ' ' PHE . 5.2 mp -122.75 150.45 42.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 64.52 109.306 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 809' ' ' LEU . . . . . 0.675 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.8 mp -131.66 167.88 18.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.563 1.164 . . . . 74.21 109.258 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.444 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.7 OUTLIER -102.13 107.81 19.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 64.34 108.3 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -41.22 -28.05 0.09 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 75.54 110.295 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 812' ' ' LYS . . . . . 0.502 ' HG2' ' CG ' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -41.87 -77.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 73.24 109.305 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 49.3 t -120.46 21.67 11.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 73.25 108.365 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.869 ' HZ1' HG11 ' A' ' 893' ' ' VAL . 0.0 OUTLIER 50.79 66.48 1.16 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.479 1.112 . . . . 64.32 109.31 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 815' ' ' ALA . . . . . 0.408 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -128.3 145.4 51.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 1.099 . . . . 52.22 109.316 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.628 HD22 ' N ' ' A' ' 817' ' ' ALA . 1.2 tm? -40.18 134.69 1.54 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 62.31 109.322 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.628 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -119.91 -48.38 2.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.466 1.104 . . . . 71.41 109.298 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 9.3 p -175.95 -171.84 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 52.24 108.296 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 819' ' ' TYR . . . . . 0.99 ' O ' HG23 ' A' ' 823' ' ' VAL . 85.6 m-85 -124.79 142.03 51.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 74.12 111.041 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 820' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -61.99 -24.34 66.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.148 . . . . 74.45 110.357 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -66.97 -17.27 64.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 43.52 109.32 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 822' ' ' ASP . . . . . 0.552 ' O ' HD12 ' A' ' 834' ' ' LEU . 9.3 m-20 -110.92 -28.27 8.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 70.42 109.325 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 0.99 HG23 ' O ' ' A' ' 819' ' ' TYR . 12.5 t -73.12 117.96 17.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 74.12 109.281 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 77.3 mtt180 -135.81 146.26 47.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 63.03 110.31 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.659 HG12 ' O ' ' A' ' 830' ' ' HIS . 1.9 m -101.91 148.52 7.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 60.23 109.281 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.582 HD13 ' OH ' ' A' ' 879' ' ' TYR . 3.5 mt -96.57 88.76 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 55.33 109.287 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 63.73 28.09 14.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 73.01 110.31 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 828' ' ' GLU . . . . . 0.466 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 14.4 mt-10 61.27 41.56 13.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.088 . . . . 72.42 110.316 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 45.8 t -113.52 -38.52 4.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 73.34 108.336 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 0.659 ' O ' HG12 ' A' ' 825' ' ' VAL . 68.5 m-70 -140.37 163.19 33.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 70.25 109.568 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 831' ' ' TYR . . . . . 0.896 ' CE1' HG12 ' A' ' 823' ' ' VAL . 0.2 OUTLIER -127.19 105.31 8.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 70.35 111.016 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 832' ' ' THR . . . . . 0.508 ' CG2' ' CE1' ' A' ' 918' ' ' PHE . 12.6 t -128.66 -174.15 3.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 74.12 110.38 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 0.783 HG22 HG22 ' A' ' 823' ' ' VAL . 12.8 t -138.16 152.05 25.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 74.33 109.239 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.633 HD22 ' HB2' ' A' ' 922' ' ' GLU . 1.5 mp -115.39 163.56 15.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 72.35 109.269 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 103.47 126.97 5.96 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.5 1.125 . . . . 71.33 111.019 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 15.5 t0 -52.49 -36.9 56.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 0.757 . . . . 71.53 109.267 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -48.66 -38.78 22.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.486 1.116 . . . . 73.54 109.287 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 838' ' ' PHE . . . . . 0.557 ' CE2' ' HB ' ' A' ' 833' ' ' VAL . 11.9 t80 -85.04 -22.91 28.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.11 . . . . 75.54 110.987 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 839' ' ' LYS . . . . . 0.41 ' NZ ' ' HB3' ' A' ' 839' ' ' LYS . 3.9 mtmp? -70.71 -28.24 64.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 74.02 109.276 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 19.2 pt-20 -95.12 -7.63 38.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.144 . . . . 73.24 110.265 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 7.6 m -80.91 -23.55 38.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 74.52 108.295 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.458 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.8 OUTLIER -122.13 -170.18 2.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 64.04 111.063 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.705 HG22 ' O ' ' A' ' 863' ' ' PHE . 12.2 m -153.66 171.53 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 64.44 109.288 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 54.2 p -149.01 131.34 15.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.138 . . . . 74.12 110.004 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 8.1 mmm180 -120.0 146.57 42.45 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 55.03 110.329 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.139 0 O-C-N 124.514 1.797 . . . . 62.53 111.022 179.999 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 856' ' ' PHE . . . . . 0.739 ' CZ ' ' CG ' ' A' ' 879' ' ' TYR . 6.3 m-85 . . . . . 0 N--CA 1.453 -0.306 0 CA-C-O 120.464 0.173 . . . . 71.02 111.025 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -101.46 97.31 7.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 65.15 110.326 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.23 126.0 30.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 71.23 109.31 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 39.4 mmm-85 -122.94 19.81 10.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 64.44 110.282 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -173.63 155.81 2.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 72.33 109.265 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 861' ' ' LYS . . . . . 0.599 ' HG3' HG22 ' A' ' 875' ' ' ILE . 1.8 mppt? -106.3 163.94 12.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 74.45 109.313 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.465 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.3 pp -129.52 146.83 33.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 71.34 109.314 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 863' ' ' PHE . . . . . 0.705 ' O ' HG22 ' A' ' 843' ' ' VAL . 23.6 m-85 -147.08 167.81 23.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 65.12 111.0 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 864' ' ' CYS . . . . . 0.427 ' HB3' ' CZ2' ' A' ' 873' ' ' TRP . 16.2 p -67.57 141.61 56.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 74.43 108.289 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 865' ' ' ALA . . . . . 0.543 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -78.24 -14.1 59.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 64.41 109.288 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 866' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 867' ' ' GLN . 24.5 mmt-85 -62.09 166.53 4.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 74.24 110.287 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 867' ' ' GLN . . . . . 0.405 ' C ' ' O ' ' A' ' 866' ' ' ARG . 0.1 OUTLIER -38.06 -46.6 1.03 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 73.43 110.35 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 868' ' ' ASN . . . . . 0.458 ' HB3' ' CG ' ' A' ' 871' ' ' HIS . 14.0 m120 -52.52 122.77 9.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 74.45 109.294 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 5.0 t -107.77 -24.66 11.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 62.53 108.337 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 29.1 p -95.27 34.66 1.39 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 71.02 110.001 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 871' ' ' HIS . . . . . 0.502 ' CG ' ' HG2' ' A' ' 812' ' ' LYS . 1.0 OUTLIER -119.63 97.9 5.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.494 1.121 . . . . 71.35 109.604 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -103.65 129.93 51.03 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 71.21 109.301 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.442 ' NE1' ' SG ' ' A' ' 810' ' ' CYS . 20.3 m0 -94.62 -52.42 4.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 71.03 107.991 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -146.17 -140.18 3.44 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.522 1.139 . . . . 64.32 110.993 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.599 HG22 ' HG3' ' A' ' 861' ' ' LYS . 1.5 pp -137.18 176.46 7.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.454 0.738 . . . . 64.41 109.316 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.465 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.4 t60 -111.24 123.36 50.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.12 . . . . 73.32 109.592 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.538 HG22 HG12 ' A' ' 886' ' ' VAL . 1.0 OUTLIER -132.28 163.92 36.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 70.25 109.292 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 878' ' ' LYS . . . . . 0.465 ' HD2' ' CB ' ' A' ' 883' ' ' GLU . 5.4 tttt -156.36 144.52 19.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 73.53 109.289 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.739 ' CG ' ' CZ ' ' A' ' 856' ' ' PHE . 0.5 OUTLIER -146.09 164.52 31.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 75.14 110.975 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 880' ' ' LYS . . . . . 0.427 ' O ' ' C ' ' A' ' 881' ' ' THR . 9.4 mptt -39.18 -64.1 0.49 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 75.51 109.315 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 881' ' ' THR . . . . . 0.49 ' HB ' ' CE2' ' A' ' 879' ' ' TYR . 1.4 m -36.82 -74.44 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 71.31 110.427 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 882' ' ' PHE . . . . . . . . . . . . . 30.2 m-85 -141.23 168.06 20.68 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 71.25 110.988 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 883' ' ' GLU . . . . . 0.508 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 4.9 pt-20 -125.27 104.05 8.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 64.12 110.301 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.635 HD12 ' N ' ' A' ' 884' ' ' ILE . 0.3 OUTLIER -159.38 162.52 25.48 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 61.33 109.351 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 147.35 33.85 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.447 1.762 . . . . 72.04 111.019 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 0.538 HG12 HG22 ' A' ' 877' ' ' VAL . 0.2 OUTLIER -113.98 133.41 60.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 72.21 109.238 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.713 HG22 ' H ' ' A' ' 888' ' ' LYS . 1.2 mt -119.06 -176.38 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 54.42 109.276 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.713 ' H ' HG22 ' A' ' 887' ' ' ILE . 9.9 ptpt -120.88 -174.78 2.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 63.54 109.311 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 889' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -86.66 -31.74 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 74.21 109.322 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -92.85 26.0 2.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 74.42 110.306 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 891' ' ' SER . . . . . 0.554 ' CB ' HG22 ' A' ' 887' ' ' ILE . 1.0 OUTLIER -92.91 -34.52 13.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.462 1.101 . . . . 72.03 110.03 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 892' ' ' PHE . . . . . 0.648 ' CD1' HD23 ' A' ' 808' ' ' LEU . 0.6 OUTLIER -144.21 165.75 26.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 74.52 111.015 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.869 HG11 ' HZ1' ' A' ' 814' ' ' LYS . 1.2 m -97.15 164.77 2.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 73.12 109.306 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.418 HG12 ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -122.12 110.31 26.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 65.11 109.247 -179.949 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 61.8 tt0 -110.5 97.16 6.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 74.53 110.312 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -48.33 140.2 7.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 74.43 109.292 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 897' ' ' ILE . . . . . 0.546 HD13 ' ND2' ' A' ' 805' ' ' ASN . 0.6 OUTLIER -88.69 -8.93 10.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 71.4 109.266 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -91.73 -11.69 36.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 70.42 109.276 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 899' ' ' THR . . . . . 0.645 ' OG1' HG23 ' A' ' 901' ' ' VAL . 2.4 p -135.8 -47.16 0.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.586 1.179 . . . . 55.42 110.406 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.459 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 94.46 18.96 33.94 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.467 1.104 . . . . 44.21 111.001 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 901' ' ' VAL . . . . . 0.645 HG23 ' OG1' ' A' ' 899' ' ' THR . 4.7 t -90.48 114.94 28.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.517 0.775 . . . . 63.15 109.292 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 2.2 pt20 -90.04 147.74 23.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 74.5 110.28 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.4 m -152.97 148.57 27.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 72.33 110.399 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 904' ' ' LEU . . . . . 0.705 ' HB3' HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -137.48 116.74 12.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 60.32 109.245 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 905' ' ' TYR . . . . . 0.568 ' CD1' ' HB3' ' A' ' 910' ' ' ASP . 5.0 m-85 -100.45 169.08 9.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 73.11 111.022 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 36.9 m -112.3 -17.96 12.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 73.21 109.993 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -111.18 155.17 23.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 65.34 109.313 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 908' ' ' TRP . . . . . 0.588 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 5.8 m95 -78.98 -21.67 46.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.125 . . . . 74.13 107.979 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.08 -17.42 64.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 73.34 109.273 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 910' ' ' ASP . . . . . 0.568 ' HB3' ' CD1' ' A' ' 905' ' ' TYR . 12.1 m-20 -82.76 -11.44 58.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 73.32 109.303 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 911' ' ' PHE . . . . . 0.588 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -62.6 157.06 21.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 75.45 111.017 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 5.0 m-70 -132.08 43.14 3.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 74.52 109.585 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 913' ' ' PHE . . . . . 0.566 ' CD2' ' OH ' ' A' ' 831' ' ' TYR . 2.7 m-85 -120.63 -161.46 0.89 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 75.45 111.02 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -152.89 165.48 35.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.453 1.096 . . . . 64.35 110.319 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 915' ' ' LYS . . . . . 0.466 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 0.0 OUTLIER -69.84 127.04 31.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 63.15 109.349 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.713 HG23 ' HD2' ' A' ' 917' ' ' PRO . 14.1 mt -133.44 142.3 43.6 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.15 . . . . 70.0 109.263 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.713 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.4 Cg_endo -75.0 116.27 4.54 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.508 1.794 . . . . 43.33 110.984 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 0.561 ' CE2' HG12 ' A' ' 884' ' ' ILE . 7.4 t80 -55.99 104.92 0.15 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 72.42 110.954 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -73.83 122.08 86.71 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 73.54 109.278 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -15.07 20.99 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.454 1.765 . . . . 70.31 110.99 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -69.2 -27.19 65.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 74.52 109.291 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 922' ' ' GLU . . . . . 0.633 ' HB2' HD22 ' A' ' 834' ' ' LEU . 2.3 mt-10 -82.99 -49.71 9.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 70.33 110.307 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 923' ' ' MET . . . . . . . . . . . . . 3.1 ttm -40.73 -46.58 2.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 71.01 110.971 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 8.3 t -151.0 176.33 11.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 63.4 109.975 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 1.6 ttpm? . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.113 . . . . 44.24 109.337 179.97 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 805' ' ' ASN . . . . . 0.731 HD22 ' HD2' ' A' ' 819' ' ' TYR . 3.7 t30 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.331 -0.618 . . . . 62.21 109.331 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.812 ' HD2' HG22 ' A' ' 894' ' ' VAL . 16.7 ttpt -126.49 151.83 47.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 71.33 109.288 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.612 ' HG3' HD23 ' A' ' 816' ' ' LEU . 22.8 ttmt -96.5 159.21 15.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.15 . . . . 75.32 109.348 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.56 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.3 mp -129.35 146.96 51.14 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 72.41 109.284 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 809' ' ' LEU . . . . . 0.574 HD23 ' C ' ' A' ' 814' ' ' LYS . 5.9 mp -127.41 163.29 24.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 64.44 109.301 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.488 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 1.6 t -102.87 112.17 24.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 54.4 108.295 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 811' ' ' ARG . . . . . 0.554 ' HD2' HD22 ' A' ' 904' ' ' LEU . 28.5 ttt-85 -43.74 -26.49 0.25 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 74.14 110.307 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 812' ' ' LYS . . . . . 0.513 ' HD2' ' CG ' ' A' ' 871' ' ' HIS . 0.1 OUTLIER -40.85 -74.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 72.3 109.271 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 19.7 p -123.7 21.06 9.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 71.23 108.286 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.574 ' C ' HD23 ' A' ' 809' ' ' LEU . 2.7 mmmm 51.7 65.42 1.5 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.527 1.142 . . . . 54.05 109.307 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 815' ' ' ALA . . . . . 0.406 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -131.64 146.0 51.96 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.464 1.103 . . . . 74.24 109.345 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.708 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.4 tm? -40.0 137.58 0.94 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 71.14 109.293 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.509 ' N ' HD13 ' A' ' 816' ' ' LEU . . . -123.06 -44.3 2.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 51.35 109.277 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -174.98 -173.99 0.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 54.52 108.303 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 819' ' ' TYR . . . . . 0.731 ' HD2' HD22 ' A' ' 805' ' ' ASN . 49.6 m-85 -123.19 157.61 32.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 75.14 110.978 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.613 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -79.56 -12.94 59.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 71.53 110.395 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -76.85 -7.95 56.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 75.21 109.296 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 822' ' ' ASP . . . . . 0.421 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 66.0 m-20 -123.82 -0.86 8.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 73.4 109.315 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 1.03 HG23 HG12 ' A' ' 833' ' ' VAL . 1.0 OUTLIER -92.04 122.1 43.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.148 . . . . 71.22 109.282 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 824' ' ' ARG . . . . . 0.55 ' HD3' HG22 ' A' ' 916' ' ' ILE . 29.6 mtt180 -140.39 117.5 11.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 75.41 110.337 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.615 HG12 ' O ' ' A' ' 830' ' ' HIS . 5.7 m -78.88 142.34 14.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 70.22 109.324 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.663 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.4 mt -85.56 83.19 2.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 75.01 109.298 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 16.6 mt-10 73.23 19.66 3.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.558 1.162 . . . . 73.55 110.349 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 828' ' ' GLU . . . . . 0.468 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 18.1 mt-10 66.08 33.65 7.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 71.13 110.279 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 829' ' ' CYS . . . . . 0.565 ' HB3' ' CD2' ' A' ' 830' ' ' HIS . 43.5 t -109.38 -27.56 9.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 74.44 108.31 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 0.615 ' O ' HG12 ' A' ' 825' ' ' VAL . 0.0 OUTLIER -143.59 164.35 30.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 62.32 109.615 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 831' ' ' TYR . . . . . 0.614 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 8.5 m-85 -118.91 104.85 10.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 75.03 110.997 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 832' ' ' THR . . . . . 0.708 HG22 ' HA ' ' A' ' 886' ' ' VAL . 9.8 p -135.42 164.75 27.06 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.495 1.122 . . . . 65.04 110.422 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 1.03 HG12 HG23 ' A' ' 823' ' ' VAL . 1.0 OUTLIER -135.26 165.93 29.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.45 1.094 . . . . 74.13 109.275 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.715 HD22 ' HB2' ' A' ' 922' ' ' GLU . 0.3 OUTLIER -121.83 168.58 11.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 63.33 109.313 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 835' ' ' GLY . . . . . 0.598 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 102.54 145.45 15.86 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.473 1.108 . . . . 70.24 111.002 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 8.0 p-10 -80.22 -11.77 59.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.446 0.733 . . . . 61.12 109.311 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 837' ' ' ALA . . . . . 0.422 ' O ' ' CG ' ' A' ' 840' ' ' GLU . . . -57.49 -41.01 79.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 61.11 109.314 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 838' ' ' PHE . . . . . 0.598 ' CD2' ' O ' ' A' ' 835' ' ' GLY . 0.6 OUTLIER -86.47 -22.57 26.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 55.14 111.013 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 839' ' ' LYS . . . . . 0.602 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 21.3 mtmt -59.89 -23.94 63.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 63.3 109.267 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 840' ' ' GLU . . . . . 0.422 ' CG ' ' O ' ' A' ' 837' ' ' ALA . 9.3 pt-20 -91.77 -12.05 34.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 70.14 110.298 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 79.3 m -88.51 -20.57 24.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 74.44 108.281 -179.937 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.602 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.1 OUTLIER -124.46 -172.77 2.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 41.44 111.017 179.949 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.587 HG13 ' HB2' ' A' ' 865' ' ' ALA . 7.8 m -152.23 167.18 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 64.21 109.296 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 844' ' ' SER . . . . . 0.412 ' HA ' ' O ' ' A' ' 861' ' ' LYS . 0.0 OUTLIER -135.29 116.2 14.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 61.22 110.022 -179.957 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 845' ' ' ARG . . . . . 0.507 ' HG2' ' CD1' ' A' ' 863' ' ' PHE . 6.2 mmm-85 -126.55 101.79 26.95 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 75.43 110.294 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.164 0 O-C-N 124.482 1.78 . . . . 64.43 110.979 -179.974 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 856' ' ' PHE . . . . . 0.674 ' CZ ' ' CE2' ' A' ' 879' ' ' TYR . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 CA-C-O 120.489 0.185 . . . . 64.44 110.992 . . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -104.45 94.84 5.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 71.33 110.326 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 858' ' ' LYS . . . . . 0.867 ' NZ ' HG21 ' A' ' 875' ' ' ILE . 9.1 mtmt -77.18 101.49 6.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 71.04 109.29 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 14.7 ttt180 -96.58 1.99 51.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 63.31 110.285 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -178.93 143.44 0.22 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 72.04 109.295 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 861' ' ' LYS . . . . . 0.929 ' HG3' HG22 ' A' ' 875' ' ' ILE . 0.0 OUTLIER -97.99 160.95 13.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 73.31 109.315 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.557 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.1 pp -125.47 152.27 32.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 73.12 109.281 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 863' ' ' PHE . . . . . 0.557 ' CD1' ' C ' ' A' ' 862' ' ' ILE . 1.6 m-85 -150.63 177.1 10.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 74.24 110.969 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 14.1 p -73.71 127.32 32.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 71.3 108.289 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 865' ' ' ALA . . . . . 0.587 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -67.77 -13.09 61.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.087 . . . . 71.45 109.316 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -62.37 -175.44 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 75.14 110.303 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 14.2 tp60 -55.71 -51.97 65.5 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 72.33 110.282 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 3.5 m-20 -42.68 119.85 1.56 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.497 1.123 . . . . 62.03 109.291 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 3.6 t -108.37 -21.46 12.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 70.45 108.307 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 16.1 p -96.9 34.51 1.7 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 74.43 110.028 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 871' ' ' HIS . . . . . 0.513 ' CG ' ' HD2' ' A' ' 812' ' ' LYS . 63.1 t60 -125.89 111.92 15.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 75.14 109.621 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 8.0 p-10 -100.86 117.46 34.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.142 . . . . 75.4 109.35 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.488 ' CZ2' ' SG ' ' A' ' 810' ' ' CYS . 24.1 m0 -75.15 -58.33 3.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 75.14 108.001 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -153.25 -134.89 2.07 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.511 1.132 . . . . 72.33 111.006 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.929 HG22 ' HG3' ' A' ' 861' ' ' LYS . 1.5 pp -149.69 156.69 6.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.496 0.762 . . . . 72.44 109.269 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.463 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 5.9 t-80 -106.94 107.76 18.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 70.35 109.579 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.427 HG12 ' HG2' ' A' ' 858' ' ' LYS . 19.0 m -103.6 -170.67 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 71.43 109.306 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 10.5 tmtt? -145.59 129.22 17.1 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 71.32 109.312 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.674 ' CE2' ' CZ ' ' A' ' 856' ' ' PHE . 6.9 m-85 -101.64 165.19 11.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 64.31 111.036 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 2.3 mptp? -74.3 -1.69 21.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 73.31 109.293 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -109.39 -49.27 3.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 71.31 110.391 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 882' ' ' PHE . . . . . 0.606 ' CD1' ' HE3' ' A' ' 923' ' ' MET . 6.0 m-85 -151.47 174.2 13.67 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.53 1.144 . . . . 70.12 110.966 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 883' ' ' GLU . . . . . 0.504 ' O ' HG23 ' A' ' 884' ' ' ILE . 3.1 pt-20 -121.95 113.72 19.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 64.5 110.261 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.56 HG12 ' CZ ' ' A' ' 918' ' ' PHE . 0.8 OUTLIER -156.45 160.87 30.46 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.47 1.106 . . . . 72.21 109.273 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 885' ' ' PRO . . . . . 0.444 ' HA ' ' HA ' ' A' ' 876' ' ' HIS . 18.2 Cg_endo -75.0 164.55 33.13 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.521 1.801 . . . . 75.12 111.002 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 0.708 ' HA ' HG22 ' A' ' 832' ' ' THR . 16.0 t -134.4 135.1 54.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.087 . . . . 72.14 109.272 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.691 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.7 mm -123.89 179.83 2.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 73.1 109.339 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.691 ' H ' HG22 ' A' ' 887' ' ' ILE . 0.6 OUTLIER -109.24 -170.61 1.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 62.35 109.294 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.516 HD12 ' HB2' ' A' ' 905' ' ' TYR . 0.0 OUTLIER -96.69 -30.45 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 75.23 109.319 179.969 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -93.26 6.22 48.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 70.22 110.284 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 891' ' ' SER . . . . . 0.405 ' CB ' HG22 ' A' ' 887' ' ' ILE . 41.2 t -72.25 -36.62 69.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 75.31 110.032 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -141.96 169.05 18.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 73.25 111.011 179.928 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.442 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.2 m -95.56 164.67 2.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 75.31 109.299 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.812 HG22 ' HD2' ' A' ' 806' ' ' LYS . 1.2 p -120.9 111.49 31.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 74.31 109.298 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 895' ' ' GLU . . . . . 0.434 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.9 tt0 -110.98 119.74 40.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 70.44 110.283 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 896' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -75.95 141.41 42.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.11 . . . . 70.54 109.289 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -89.29 -6.62 10.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 61.25 109.334 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.53 -25.22 14.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 70.15 109.338 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 899' ' ' THR . . . . . 0.96 ' OG1' HG12 ' A' ' 901' ' ' VAL . 15.3 p -114.71 -29.19 6.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 64.21 110.355 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 900' ' ' GLY . . . . . . . . . . . . . . . 68.85 27.29 74.0 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.483 1.115 . . . . 65.52 111.0 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 901' ' ' VAL . . . . . 0.96 HG12 ' OG1' ' A' ' 899' ' ' THR . 6.1 p -111.6 126.23 68.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.445 0.732 . . . . 73.53 109.294 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 28.3 pt20 -96.93 149.59 21.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 71.33 110.305 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.3 m -153.87 141.9 20.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 65.34 110.411 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 904' ' ' LEU . . . . . 0.554 HD22 ' HD2' ' A' ' 811' ' ' ARG . 0.4 OUTLIER -121.32 129.6 53.19 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 64.21 109.294 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 905' ' ' TYR . . . . . 0.516 ' HB2' HD12 ' A' ' 889' ' ' ILE . 7.1 m-85 -104.82 -170.98 1.84 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 75.54 111.021 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 11.9 t -127.74 -53.11 1.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.455 1.097 . . . . 75.33 109.978 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.7 159.76 15.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 73.14 109.329 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 908' ' ' TRP . . . . . 0.597 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 49.5 m0 -72.07 -27.44 62.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 72.31 108.003 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 4.9 ptpt -69.37 -16.05 63.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 72.05 109.28 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 910' ' ' ASP . . . . . 0.431 ' CB ' ' HB3' ' A' ' 905' ' ' TYR . 1.7 m-20 -86.29 -9.72 55.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 70.12 109.247 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 911' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -62.42 156.89 21.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.437 1.086 . . . . 63.33 110.979 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 912' ' ' HIS . . . . . 0.485 ' CG ' ' O ' ' A' ' 912' ' ' HIS . 43.1 t-80 -121.24 25.17 9.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 72.42 109.581 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 33.0 m-85 -99.86 -169.24 1.71 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.103 . . . . 74.45 111.026 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -135.73 164.51 27.72 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 64.54 110.309 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 915' ' ' LYS . . . . . 0.468 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 3.3 ptpp? -81.06 126.71 31.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 75.22 109.295 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.55 HG22 ' HD3' ' A' ' 824' ' ' ARG . 20.9 mt -135.73 134.78 20.99 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.123 . . . . 62.03 109.343 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.431 ' HD3' ' HA ' ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.02 113.92 3.91 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.55 1.816 . . . . 64.03 110.995 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 0.56 ' CZ ' HG12 ' A' ' 884' ' ' ILE . 11.2 t80 -41.92 100.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.429 1.081 . . . . 74.13 111.008 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 9.8 m-20 -75.53 128.3 84.31 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 65.43 109.262 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 920' ' ' PRO . . . . . 0.523 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -74.99 -18.29 18.87 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.484 1.781 . . . . 72.13 111.011 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -64.37 -25.02 67.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 74.2 109.287 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 922' ' ' GLU . . . . . 0.715 ' HB2' HD22 ' A' ' 834' ' ' LEU . 2.2 mt-10 -82.84 -32.04 27.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 72.22 110.27 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 923' ' ' MET . . . . . 0.606 ' HE3' ' CD1' ' A' ' 882' ' ' PHE . 18.5 tpp -57.93 -63.0 1.41 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.147 . . . . 70.45 111.014 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.2 m -144.4 159.21 43.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 74.32 109.958 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 21.2 ttpp . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.105 . . . . 73.32 109.289 179.999 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 805' ' ' ASN . . . . . 0.619 ' CG ' ' HB2' ' A' ' 821' ' ' ALA . 1.7 t30 . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.293 -0.632 . . . . 73.51 109.293 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.732 ' HZ1' ' CD2' ' A' ' 912' ' ' HIS . 12.4 ttpt -124.98 151.37 45.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 71.33 109.342 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.474 ' C ' HD12 ' A' ' 808' ' ' LEU . 20.3 ttpt -96.74 163.08 13.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 70.4 109.294 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.726 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.5 mp -129.41 153.1 48.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 61.11 109.268 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 809' ' ' LEU . . . . . 0.674 HD23 ' C ' ' A' ' 814' ' ' LYS . 2.9 mp -129.95 164.36 24.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 34.34 109.338 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.403 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.7 t -100.75 107.56 19.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 60.42 108.267 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 811' ' ' ARG . . . . . 0.692 ' HD2' HD22 ' A' ' 904' ' ' LEU . 57.0 ttt180 -42.15 -27.57 0.14 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 74.34 110.3 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 812' ' ' LYS . . . . . 0.494 ' HG3' ' CG ' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -40.4 -74.61 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 64.4 109.256 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 2.3 t -125.04 22.62 7.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 53.41 108.324 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.674 ' C ' HD23 ' A' ' 809' ' ' LEU . 0.9 OUTLIER 51.03 69.19 0.68 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 74.13 109.258 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 815' ' ' ALA . . . . . 0.402 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -132.02 144.37 50.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 75.43 109.251 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.599 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.3 tm? -40.12 127.89 2.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 63.22 109.281 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.498 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -113.14 -49.17 2.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 71.13 109.287 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.4 p -176.29 -175.58 0.7 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 75.42 108.295 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 819' ' ' TYR . . . . . 0.796 ' O ' HG23 ' A' ' 823' ' ' VAL . 96.4 m-85 -123.22 146.2 48.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 75.02 110.956 -179.947 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.611 HG21 ' HE1' ' A' ' 913' ' ' PHE . 0.7 OUTLIER -72.59 -4.13 28.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 72.33 110.415 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 821' ' ' ALA . . . . . 0.619 ' HB2' ' CG ' ' A' ' 805' ' ' ASN . . . -71.19 -20.94 62.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 72.1 109.336 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 822' ' ' ASP . . . . . 0.606 ' CG ' ' CZ ' ' A' ' 838' ' ' PHE . 0.9 OUTLIER -111.0 -24.73 10.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 62.22 109.293 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 0.796 HG23 ' O ' ' A' ' 819' ' ' TYR . 12.4 t -72.74 113.67 10.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 61.43 109.287 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 824' ' ' ARG . . . . . 0.442 ' NH1' ' OE2' ' A' ' 922' ' ' GLU . 0.2 OUTLIER -129.94 123.57 31.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 74.12 110.251 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.799 HG23 ' HA ' ' A' ' 915' ' ' LYS . 3.8 m -75.91 142.46 14.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.135 . . . . 75.2 109.307 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.643 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.7 mt -92.64 82.79 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 72.51 109.315 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 36.3 mm-40 67.76 38.25 2.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 73.2 110.303 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 50.65 42.76 27.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 74.32 110.345 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 12.5 m -115.09 -39.37 3.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 72.44 108.309 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 830' ' ' HIS . . . . . . . . . . . . . 5.4 m80 -161.47 147.83 14.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 75.33 109.626 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 831' ' ' TYR . . . . . 0.559 ' HD1' HG12 ' A' ' 823' ' ' VAL . 21.3 m-85 -87.85 142.83 27.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 72.23 111.025 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 832' ' ' THR . . . . . 0.504 HG23 ' O ' ' A' ' 831' ' ' TYR . 23.3 p -156.96 126.23 6.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 52.53 110.388 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 0.581 HG21 ' CD2' ' A' ' 838' ' ' PHE . 0.2 OUTLIER -111.34 157.45 12.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 73.41 109.334 179.962 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 1.015 HD22 ' CZ ' ' A' ' 918' ' ' PHE . 0.2 OUTLIER -140.27 167.49 22.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 72.1 109.315 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 133.15 126.82 2.73 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.536 1.148 . . . . 75.03 111.038 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -55.86 -30.28 61.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 0.763 . . . . 71.23 109.312 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -66.67 -28.33 68.37 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.12 . . . . 45.33 109.279 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 838' ' ' PHE . . . . . 0.606 ' CZ ' ' CG ' ' A' ' 822' ' ' ASP . 6.2 m-85 -86.51 -22.84 26.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 74.2 111.01 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 839' ' ' LYS . . . . . 0.454 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 63.9 mttm -61.87 -29.18 70.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 73.3 109.281 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 1.5 pt-20 -95.8 -7.77 36.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.43 1.081 . . . . 62.21 110.292 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 96.0 m -87.62 -10.11 52.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 70.22 108.309 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.518 ' C ' ' HB2' ' A' ' 865' ' ' ALA . 0.2 OUTLIER -137.12 -171.66 3.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 74.4 110.987 -179.939 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.562 HG22 ' O ' ' A' ' 863' ' ' PHE . 19.2 m -142.92 168.83 13.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 62.25 109.296 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 844' ' ' SER . . . . . 0.492 ' O ' ' CZ ' ' A' ' 845' ' ' ARG . 60.0 p -133.89 120.36 20.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 71.33 109.959 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 845' ' ' ARG . . . . . 0.566 ' HG3' ' CE1' ' A' ' 863' ' ' PHE . 1.4 mmp_? -105.79 133.42 20.2 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.128 . . . . 74.11 110.312 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.157 0 O-C-N 124.494 1.787 . . . . 54.23 110.966 -179.978 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 . . . . . 0 N--CA 1.453 -0.285 0 CA-C-O 120.51 0.195 . . . . 75.21 111.028 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -90.02 94.73 9.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 71.3 110.25 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 12.2 pttm -98.86 124.58 43.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.147 . . . . 62.12 109.327 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 1.5 mpt_? -116.0 -0.79 12.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 52.12 110.283 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 860' ' ' ALA . . . . . 0.504 ' O ' ' CB ' ' A' ' 876' ' ' HIS . . . -164.1 121.33 1.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 63.1 109.241 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 861' ' ' LYS . . . . . 0.783 ' HG3' HG22 ' A' ' 875' ' ' ILE . 9.4 mptt -76.5 176.51 8.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 71.14 109.299 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.576 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.6 pp -153.77 148.26 13.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.124 . . . . 73.14 109.247 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 863' ' ' PHE . . . . . 0.576 ' CD1' ' C ' ' A' ' 862' ' ' ILE . 4.5 m-85 -144.7 177.59 8.59 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.47 1.106 . . . . 64.53 110.997 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 7.3 m -62.09 145.05 54.38 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.115 . . . . 53.15 108.283 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 865' ' ' ALA . . . . . 0.518 ' HB2' ' C ' ' A' ' 842' ' ' PHE . . . -92.69 -11.69 33.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 74.02 109.313 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -60.61 -170.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 74.12 110.29 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 49.0 mt-30 -66.47 -9.79 37.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 74.12 110.271 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 11.7 m-80 -98.93 129.59 45.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 63.02 109.275 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 36.4 t -110.36 -34.21 6.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 54.11 108.31 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 2.1 p -59.76 -15.58 21.27 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.435 1.085 . . . . 60.32 110.003 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 871' ' ' HIS . . . . . 0.494 ' CG ' ' HG3' ' A' ' 812' ' ' LYS . 3.4 m-70 -85.48 102.95 13.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 75.33 109.626 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 872' ' ' ASP . . . . . 0.483 ' CB ' ' CD2' ' A' ' 863' ' ' PHE . 1.1 p-10 -104.02 133.4 49.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 71.12 109.313 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.64 ' O ' HG23 ' A' ' 887' ' ' ILE . 33.4 m0 -77.91 -62.18 1.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 72.24 108.006 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 874' ' ' GLY . . . . . 0.82 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -164.71 -103.16 0.17 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.448 1.093 . . . . 42.41 110.997 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.82 HG23 ' O ' ' A' ' 874' ' ' GLY . 0.7 OUTLIER -163.82 175.92 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.495 0.762 . . . . 75.02 109.244 -180.0 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.504 ' CB ' ' O ' ' A' ' 860' ' ' ALA . 1.8 t60 -111.42 111.42 22.44 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.493 1.12 . . . . 71.42 109.591 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.75 HG13 HD13 ' A' ' 875' ' ' ILE . 28.5 m -107.75 -170.23 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 72.04 109.292 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 57.3 tttp -141.58 152.72 44.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 73.54 109.29 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 879' ' ' TYR . . . . . . . . . . . . . 3.1 t80 -134.72 163.39 29.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 73.41 111.016 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.89 -16.19 27.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 62.51 109.284 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 881' ' ' THR . . . . . 0.816 HG22 ' CE1' ' A' ' 882' ' ' PHE . 2.3 m -94.73 -67.88 0.83 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.533 1.146 . . . . 75.23 110.399 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 882' ' ' PHE . . . . . 0.816 ' CE1' HG22 ' A' ' 881' ' ' THR . 21.1 m-85 -148.37 173.0 13.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 63.43 110.955 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 883' ' ' GLU . . . . . 0.476 ' C ' HD13 ' A' ' 884' ' ' ILE . 10.0 pt-20 -102.49 113.02 26.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 53.12 110.317 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.856 HG21 ' CZ ' ' A' ' 918' ' ' PHE . 0.1 OUTLIER -139.54 160.19 62.51 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.509 1.131 . . . . 63.51 109.296 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 885' ' ' PRO . . . . . 0.402 ' HA ' ' HA ' ' A' ' 876' ' ' HIS . 18.2 Cg_endo -75.08 135.33 18.79 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.494 1.787 . . . . 61.21 110.992 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 0.482 ' CG2' HG21 ' A' ' 877' ' ' VAL . 2.7 t -110.86 108.36 25.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.461 1.1 . . . . 74.23 109.334 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.64 HG23 ' O ' ' A' ' 873' ' ' TRP . 2.8 mm -104.87 172.52 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.155 . . . . 73.44 109.307 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.527 ' H ' HG22 ' A' ' 887' ' ' ILE . 9.2 ptpp? -94.01 -178.5 4.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 75.52 109.282 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.652 HD13 ' O ' ' A' ' 889' ' ' ILE . 0.3 OUTLIER -96.28 -26.64 4.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 74.31 109.288 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 890' ' ' GLU . . . . . 0.416 ' CG ' ' HD3' ' A' ' 888' ' ' LYS . 8.8 pt-20 -95.59 33.86 1.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 73.53 110.319 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 891' ' ' SER . . . . . 0.492 ' OG ' ' CG ' ' A' ' 888' ' ' LYS . 0.6 OUTLIER -100.78 -60.9 1.44 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.448 1.092 . . . . 74.23 110.004 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.1 p90 -117.63 169.75 9.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.142 . . . . 75.33 111.001 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.725 HG12 HD23 ' A' ' 904' ' ' LEU . 1.4 m -95.59 169.72 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 44.12 109.277 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.726 HG13 ' HG ' ' A' ' 808' ' ' LEU . 0.3 OUTLIER -124.34 110.45 25.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 65.15 109.319 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 895' ' ' GLU . . . . . 0.452 ' N ' ' O ' ' A' ' 807' ' ' LYS . 32.3 tt0 -112.82 120.56 41.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.551 1.157 . . . . 74.41 110.357 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.477 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -70.74 141.8 51.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 74.44 109.318 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -88.52 -4.6 10.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 74.3 109.26 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.14 -11.75 22.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 42.52 109.288 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 899' ' ' THR . . . . . 0.676 ' OG1' HG23 ' A' ' 901' ' ' VAL . 1.9 p -136.16 -45.27 0.63 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 63.41 110.395 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.477 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 92.83 17.23 45.16 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.464 1.102 . . . . 71.41 110.966 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 901' ' ' VAL . . . . . 0.676 HG23 ' OG1' ' A' ' 899' ' ' THR . 6.9 t -87.53 112.7 23.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.503 0.766 . . . . 70.12 109.328 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -94.91 146.47 24.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 73.44 110.294 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 18.9 m -153.75 157.71 39.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 72.25 110.436 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 904' ' ' LEU . . . . . 0.725 HD23 HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -132.6 114.7 14.54 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 73.24 109.332 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 905' ' ' TYR . . . . . 0.618 ' HB2' HD12 ' A' ' 889' ' ' ILE . 9.6 m-30 -72.2 -169.32 0.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 75.32 110.979 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 45.7 p -121.35 -50.73 2.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 64.44 109.984 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 907' ' ' LYS . . . . . 0.492 ' HG3' ' CE3' ' A' ' 908' ' ' TRP . 0.0 OUTLIER -124.95 152.76 43.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 74.12 109.269 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 908' ' ' TRP . . . . . 0.542 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 2.7 m-90 -54.93 -43.37 73.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.11 . . . . 70.34 108.014 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 909' ' ' LYS . . . . . 0.467 ' CG ' ' HB3' ' A' ' 907' ' ' LYS . 0.2 OUTLIER -43.96 -26.94 0.32 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 64.31 109.286 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 910' ' ' ASP . . . . . 0.591 ' O ' ' CD2' ' A' ' 905' ' ' TYR . 24.9 t0 -91.33 39.23 0.99 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 70.4 109.296 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 911' ' ' PHE . . . . . 0.467 ' N ' ' O ' ' A' ' 908' ' ' TRP . 6.8 p90 -82.75 157.22 23.34 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.115 . . . . 74.11 110.973 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 912' ' ' HIS . . . . . 0.732 ' CD2' ' HZ1' ' A' ' 806' ' ' LYS . 0.0 OUTLIER -121.62 9.39 10.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 72.21 109.578 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 913' ' ' PHE . . . . . 0.645 ' CE1' ' NE2' ' A' ' 912' ' ' HIS . 61.7 m-85 -111.56 -175.08 2.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.46 1.1 . . . . 74.54 111.007 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 7.3 pt-20 -129.7 156.51 44.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 70.44 110.274 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 915' ' ' LYS . . . . . 0.799 ' HA ' HG23 ' A' ' 825' ' ' VAL . 0.0 OUTLIER -65.38 120.66 13.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.532 1.145 . . . . 73.42 109.298 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.664 HG23 ' HD2' ' A' ' 917' ' ' PRO . 10.3 mt -122.22 140.86 33.26 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 74.21 109.314 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.664 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.4 Cg_endo -74.99 110.73 3.17 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.548 1.815 . . . . 74.33 111.031 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 1.015 ' CZ ' HD22 ' A' ' 834' ' ' LEU . 2.0 t80 -43.78 116.05 0.91 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 73.41 110.988 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -93.82 128.95 39.62 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 65.21 109.293 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 920' ' ' PRO . . . . . 0.571 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.2 Cg_endo -74.99 -10.51 21.26 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.49 1.784 . . . . 72.22 110.963 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -71.8 -29.5 64.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 51.25 109.305 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 922' ' ' GLU . . . . . 0.473 ' HB2' ' CD1' ' A' ' 834' ' ' LEU . 3.5 mt-10 -79.28 -22.36 44.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.113 . . . . 74.41 110.283 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 923' ' ' MET . . . . . 0.444 ' HB2' ' CD1' ' A' ' 834' ' ' LEU . 6.0 ttp -102.3 -67.41 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 74.31 111.013 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 924' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 920' ' ' PRO . 3.8 m -39.13 153.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 74.01 110.025 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 19.5 ttmm . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 70.41 109.276 -179.999 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 805' ' ' ASN . . . . . 0.505 ' OD1' ' HB2' ' A' ' 821' ' ' ALA . 7.7 t30 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.304 -0.628 . . . . 75.42 109.304 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.707 ' HD2' HG22 ' A' ' 894' ' ' VAL . 14.9 ttpt -129.55 149.65 51.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 72.34 109.32 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.424 ' N ' ' HG3' ' A' ' 806' ' ' LYS . 30.9 ttmt -97.1 157.06 16.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 65.43 109.301 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.819 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.2 mp -127.96 139.93 52.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 74.21 109.312 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 809' ' ' LEU . . . . . 0.56 HD23 ' C ' ' A' ' 814' ' ' LYS . 7.4 mp -118.72 167.55 11.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 65.35 109.325 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.437 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.4 t -104.12 113.82 27.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 55.33 108.353 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 811' ' ' ARG . . . . . 0.508 ' HD2' HD22 ' A' ' 904' ' ' LEU . 73.3 ttt-85 -44.7 -25.97 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 74.24 110.327 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 812' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -41.9 -74.99 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 72.23 109.307 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 4.0 m -124.46 22.17 8.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 73.44 108.307 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.56 ' C ' HD23 ' A' ' 809' ' ' LEU . 1.0 OUTLIER 50.63 67.56 0.91 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 71.41 109.297 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -134.72 151.23 50.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.152 . . . . 73.52 109.283 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.616 HD22 ' N ' ' A' ' 817' ' ' ALA . 1.7 tm? -41.27 134.64 2.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 65.35 109.306 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.616 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -125.5 -44.21 1.86 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 71.0 109.305 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 818' ' ' CYS . . . . . 0.841 ' SG ' HG11 ' A' ' 833' ' ' VAL . 1.0 OUTLIER -169.46 -169.64 0.96 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 44.32 108.312 179.957 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 87.9 m-85 -134.42 154.42 51.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 63.13 110.959 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.571 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -74.79 -15.36 60.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 65.24 110.406 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 821' ' ' ALA . . . . . 0.505 ' HB2' ' OD1' ' A' ' 805' ' ' ASN . . . -79.56 -7.29 58.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 73.24 109.311 179.927 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 822' ' ' ASP . . . . . 0.4 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 1.8 m-20 -127.43 4.71 6.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 52.13 109.278 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 0.514 ' O ' HG13 ' A' ' 823' ' ' VAL . 1.4 p -93.33 112.05 25.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 72.3 109.304 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 824' ' ' ARG . . . . . 0.588 ' HD2' HG21 ' A' ' 916' ' ' ILE . 26.3 mmt180 -116.46 118.41 32.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 75.34 110.303 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.49 ' CG1' ' CD1' ' A' ' 831' ' ' TYR . 4.7 m -87.74 135.7 24.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 72.1 109.294 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.655 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.2 mt -80.2 83.58 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.125 . . . . 71.14 109.289 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 65.7 27.94 11.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.584 1.178 . . . . 73.31 110.339 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 828' ' ' GLU . . . . . 0.568 ' HB3' ' CD2' ' A' ' 911' ' ' PHE . 13.6 mt-10 62.97 42.6 7.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 75.25 110.322 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 829' ' ' CYS . . . . . 0.505 ' SG ' ' CE1' ' A' ' 830' ' ' HIS . 8.6 t -113.35 -38.03 4.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 74.43 108.299 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 0.505 ' CE1' ' SG ' ' A' ' 829' ' ' CYS . 1.2 m80 -143.77 164.29 30.91 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 63.21 109.587 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 831' ' ' TYR . . . . . 0.49 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 8.6 m-85 -113.58 114.45 26.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 71.14 110.997 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 832' ' ' THR . . . . . 0.509 HG23 ' O ' ' A' ' 824' ' ' ARG . 0.0 OUTLIER -128.34 162.05 27.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 65.41 110.388 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 0.841 HG11 ' SG ' ' A' ' 818' ' ' CYS . 4.6 t -122.14 151.51 25.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 74.45 109.288 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.694 HD21 ' CZ ' ' A' ' 918' ' ' PHE . 13.2 mt -116.99 -176.17 2.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 73.31 109.317 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 79.04 138.89 1.61 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.478 1.111 . . . . 73.5 110.985 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 836' ' ' ASP . . . . . 0.438 ' O ' ' N ' ' A' ' 839' ' ' LYS . 13.8 t70 -69.05 -29.54 67.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 0.766 . . . . 71.24 109.305 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -49.7 -26.2 3.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 62.34 109.255 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 838' ' ' PHE . . . . . 0.59 ' CD1' ' O ' ' A' ' 838' ' ' PHE . 0.6 OUTLIER -86.25 -27.77 24.22 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 72.24 111.032 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 839' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 836' ' ' ASP . 83.5 mttt -59.64 -29.54 68.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 73.23 109.308 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -84.42 -9.41 58.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 73.4 110.301 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 1.2 t -84.7 -32.77 23.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 61.52 108.312 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.48 ' CD2' ' O ' ' A' ' 843' ' ' VAL . 1.4 p90 -130.22 -170.05 2.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 73.13 110.997 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.696 HG22 ' O ' ' A' ' 863' ' ' PHE . 2.5 m -144.42 163.9 13.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.127 . . . . 75.13 109.314 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 10.3 p -131.73 122.3 25.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 64.34 109.988 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 845' ' ' ARG . . . . . 0.825 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 24.3 mmm-85 -94.17 119.48 66.6 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.509 1.13 . . . . 74.13 110.277 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.154 0 O-C-N 124.516 1.798 . . . . 75.52 110.997 -179.994 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 7.3 m-85 . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.463 0.173 . . . . 73.33 111.019 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -90.1 103.77 16.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 72.31 110.298 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 16.7 pttp -105.24 101.98 11.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.107 . . . . 64.44 109.318 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 69.6 mtp180 -105.43 28.59 7.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 65.23 110.333 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 860' ' ' ALA . . . . . 0.825 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -177.89 154.8 0.94 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 74.41 109.278 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 861' ' ' LYS . . . . . 0.546 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 2.9 mptt -116.7 146.16 42.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.505 1.128 . . . . 54.54 109.328 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.611 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.2 pp -104.64 151.62 7.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 74.22 109.304 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 863' ' ' PHE . . . . . 0.696 ' O ' HG22 ' A' ' 843' ' ' VAL . 18.6 m-85 -150.38 152.54 34.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 72.25 110.989 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 864' ' ' CYS . . . . . 0.577 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 2.4 m -61.85 138.67 58.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 63.31 108.294 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -77.33 -11.96 59.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.45 1.094 . . . . 74.54 109.303 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 11.3 mmm180 -61.28 -170.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 74.1 110.288 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 42.1 tt0 -53.83 -27.35 29.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 72.45 110.275 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 8.3 m120 -97.33 100.85 12.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 74.04 109.279 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 4.4 m -109.54 -17.24 13.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 74.13 108.291 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 39.3 m -82.09 5.59 19.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 70.15 109.979 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 23.8 m-70 -114.84 116.35 28.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.091 . . . . 64.12 109.633 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 872' ' ' ASP . . . . . 0.574 ' HB3' ' CE2' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -102.35 139.68 37.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 64.55 109.277 -179.952 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.577 ' HE1' ' N ' ' A' ' 864' ' ' CYS . 0.0 OUTLIER -119.78 -0.14 10.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 75.55 107.979 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 874' ' ' GLY . . . . . 0.55 ' HA3' HD12 ' A' ' 887' ' ' ILE . . . -162.72 -163.8 16.24 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.47 1.106 . . . . 40.43 111.022 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.501 ' C ' HG23 ' A' ' 862' ' ' ILE . 0.0 OUTLIER -147.73 175.49 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.425 0.72 . . . . 74.3 109.334 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.706 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.5 t60 -114.47 103.76 11.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 71.51 109.603 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.401 ' CG1' HG12 ' A' ' 875' ' ' ILE . 1.3 m -113.63 178.07 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 61.04 109.258 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 5.0 ttpm? -124.54 139.19 54.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 73.31 109.303 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.45 ' CZ ' HG21 ' A' ' 826' ' ' ILE . 1.9 t80 -119.03 162.28 18.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 63.2 111.035 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 880' ' ' LYS . . . . . 0.42 ' N ' ' CE ' ' A' ' 880' ' ' LYS . 5.5 mmpt? -51.8 -22.41 3.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 71.31 109.306 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 32.2 m -87.76 -74.21 0.46 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 62.2 110.395 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 882' ' ' PHE . . . . . 0.588 ' CD2' ' SD ' ' A' ' 923' ' ' MET . 7.7 m-85 -150.26 173.78 13.58 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.491 1.119 . . . . 73.4 110.983 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 883' ' ' GLU . . . . . 0.422 ' HG2' ' CD2' ' A' ' 876' ' ' HIS . 26.7 tt0 -93.87 111.36 23.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 73.4 110.257 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.702 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 1.0 OUTLIER -141.95 155.21 65.8 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 74.25 109.284 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 885' ' ' PRO . . . . . 0.45 ' HB3' HG21 ' A' ' 862' ' ' ILE . 18.2 Cg_endo -74.99 108.07 2.63 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.501 1.79 . . . . 74.34 111.039 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 0.45 ' CG1' ' HB3' ' A' ' 830' ' ' HIS . 22.5 t -91.89 118.18 36.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 65.52 109.31 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.641 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.9 mm -105.1 176.69 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 74.34 109.31 -179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.641 ' H ' HG22 ' A' ' 887' ' ' ILE . 13.5 ptpt -109.12 167.79 9.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.541 1.151 . . . . 60.12 109.344 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.532 HD11 ' CD2' ' A' ' 905' ' ' TYR . 4.1 tt -77.69 -21.06 13.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.108 . . . . 74.52 109.271 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 890' ' ' GLU . . . . . 0.446 ' CG ' ' HD3' ' A' ' 888' ' ' LYS . 4.5 pt-20 -96.09 14.3 24.32 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 73.54 110.325 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 891' ' ' SER . . . . . 0.484 ' CB ' HG22 ' A' ' 887' ' ' ILE . 0.7 OUTLIER -91.77 -48.14 6.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.589 1.18 . . . . 73.14 109.997 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.2 p90 -125.06 162.85 23.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 42.02 111.009 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.747 HG12 HD23 ' A' ' 904' ' ' LEU . 1.3 m -95.78 163.13 2.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 71.32 109.319 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.819 HG23 ' HG ' ' A' ' 808' ' ' LEU . 1.4 p -122.92 111.39 29.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 74.14 109.297 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 26.7 tt0 -116.07 122.61 45.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 72.23 110.321 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.457 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -71.24 143.05 50.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 62.11 109.328 179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -87.85 -9.36 10.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 72.02 109.307 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -99.59 -14.55 18.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 74.04 109.33 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 10.1 p -125.91 -47.82 1.64 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.459 1.099 . . . . 64.21 110.382 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 90.33 16.68 55.07 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.553 1.158 . . . . 75.12 110.985 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 8.8 t -90.42 111.8 23.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 0.743 . . . . 71.31 109.284 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.4 pt20 -93.05 143.84 25.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 74.12 110.241 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.8 m -153.77 144.09 22.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 75.24 110.4 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 904' ' ' LEU . . . . . 0.747 HD23 HG12 ' A' ' 893' ' ' VAL . 0.4 OUTLIER -119.83 112.81 19.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.155 . . . . 74.11 109.331 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 905' ' ' TYR . . . . . 0.532 ' CD2' HD11 ' A' ' 889' ' ' ILE . 26.3 m-85 -73.54 -172.77 1.27 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 71.42 111.019 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 66.5 m -123.15 -54.34 1.81 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 73.2 110.033 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 907' ' ' LYS . . . . . 0.629 ' HZ3' ' HA ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -108.93 151.53 26.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 73.05 109.337 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 908' ' ' TRP . . . . . 0.549 ' O ' ' CG ' ' A' ' 911' ' ' PHE . 0.3 OUTLIER -75.9 -11.29 59.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.559 1.162 . . . . 64.22 107.998 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 909' ' ' LYS . . . . . 0.499 ' O ' ' CE1' ' A' ' 911' ' ' PHE . 0.0 OUTLIER -61.17 -14.84 28.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 73.32 109.296 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -86.58 10.73 14.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 73.42 109.309 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 911' ' ' PHE . . . . . 0.604 ' CD1' ' N ' ' A' ' 911' ' ' PHE . 0.0 OUTLIER -60.47 89.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 75.53 111.028 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 55.8 t60 -109.82 37.03 2.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 72.33 109.588 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 913' ' ' PHE . . . . . 0.407 ' HE2' ' HG1' ' A' ' 820' ' ' THR . 32.9 m-85 -102.96 -89.8 0.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 75.01 110.952 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 914' ' ' GLU . . . . . 0.432 ' HG3' ' CG1' ' A' ' 916' ' ' ILE . 12.1 pt-20 -170.98 147.61 2.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 75.14 110.342 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 7.8 ptpt -85.98 122.8 30.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 71.12 109.346 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.588 HG21 ' HD2' ' A' ' 824' ' ' ARG . 2.2 mt -130.89 113.95 16.38 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 71.33 109.301 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 917' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 110.44 3.12 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.539 1.81 . . . . 75.13 111.022 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 0.702 ' HZ ' HG21 ' A' ' 884' ' ' ILE . 1.3 t80 -38.46 123.95 1.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 44.31 111.033 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -106.48 140.09 20.97 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 71.44 109.285 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 920' ' ' PRO . . . . . 0.463 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -75.01 -11.27 21.45 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.529 1.805 . . . . 72.32 111.0 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -77.18 -25.61 52.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 72.51 109.324 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -81.07 -52.5 7.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 74.31 110.312 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 923' ' ' MET . . . . . 0.588 ' SD ' ' CD2' ' A' ' 882' ' ' PHE . 25.3 ttm -41.38 -58.72 1.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 73.01 111.006 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.5 p -79.34 141.82 36.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.091 . . . . 72.21 110.012 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 925' ' ' LYS . . . . . 0.403 ' HB3' ' NZ ' ' A' ' 925' ' ' LYS . 1.1 ttpm? . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 74.43 109.316 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 805' ' ' ASN . . . . . 0.846 ' HB2' ' HB2' ' A' ' 821' ' ' ALA . 7.7 p30 . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.298 -0.631 . . . . 75.04 109.298 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.688 ' H ' HG22 ' A' ' 820' ' ' THR . 21.1 ttpt -122.64 149.18 44.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.434 1.084 . . . . 64.12 109.322 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.552 ' HG3' ' CE1' ' A' ' 819' ' ' TYR . 25.8 ttpt -96.75 148.32 23.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 73.21 109.288 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.46 ' O ' HD12 ' A' ' 809' ' ' LEU . 5.3 mp -117.07 157.35 26.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 73.5 109.334 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 809' ' ' LEU . . . . . 0.539 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.2 mp -134.86 167.49 20.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.475 1.109 . . . . 40.23 109.266 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.458 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 10.0 t -103.93 109.74 21.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.14 . . . . 71.34 108.333 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 34.0 ttt-85 -44.15 -26.05 0.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 70.52 110.251 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 812' ' ' LYS . . . . . 0.541 ' HD3' ' CD2' ' A' ' 871' ' ' HIS . 3.3 mmmt -42.36 -78.52 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 63.24 109.285 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 71.7 m -119.03 19.92 12.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 73.54 108.341 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.769 ' HZ1' HG11 ' A' ' 893' ' ' VAL . 0.0 OUTLIER 52.08 70.9 0.5 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 74.51 109.302 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -138.0 148.31 45.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 73.44 109.28 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.581 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.6 tm? -40.44 134.0 1.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 54.33 109.293 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.757 ' HB1' ' CH2' ' A' ' 873' ' ' TRP . . . -126.24 -44.57 1.73 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.125 . . . . 72.3 109.283 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 818' ' ' CYS . . . . . 0.536 ' HB2' HG11 ' A' ' 833' ' ' VAL . 2.6 p -170.18 -173.02 1.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 50.4 108.309 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 819' ' ' TYR . . . . . 0.552 ' CE1' ' HG3' ' A' ' 807' ' ' LYS . 90.5 m-85 -136.2 147.72 47.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 73.54 111.003 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.688 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -65.32 -14.02 59.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 61.24 110.367 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 821' ' ' ALA . . . . . 0.846 ' HB2' ' HB2' ' A' ' 805' ' ' ASN . . . -81.15 -8.11 59.7 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.49 1.119 . . . . 73.04 109.264 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 83.0 m-20 -123.74 1.12 8.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 73.24 109.296 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 0.803 HG23 HG22 ' A' ' 833' ' ' VAL . 0.9 OUTLIER -95.04 130.04 44.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 72.02 109.31 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 1.3 mpt_? -145.87 117.56 8.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 74.21 110.301 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.608 HG23 ' C ' ' A' ' 830' ' ' HIS . 5.3 p -79.29 153.7 4.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 33.44 109.299 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.583 HG22 ' O ' ' A' ' 826' ' ' ILE . 5.1 mt -89.76 82.05 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 75.24 109.33 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 827' ' ' GLU . . . . . 0.545 ' CG ' ' O ' ' A' ' 826' ' ' ILE . 4.8 pt-20 50.64 35.4 11.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 72.02 110.327 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 828' ' ' GLU . . . . . 0.457 ' H ' HG13 ' A' ' 825' ' ' VAL . 20.8 mt-10 76.18 28.45 0.81 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 75.23 110.279 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 829' ' ' CYS . . . . . 0.436 ' O ' ' ND1' ' A' ' 830' ' ' HIS . 35.2 t -93.94 -45.98 7.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 65.41 108.284 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 0.62 ' CD2' ' CG2' ' A' ' 886' ' ' VAL . 1.6 m80 -170.37 138.69 1.59 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 71.15 109.624 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 831' ' ' TYR . . . . . 0.527 ' CD1' ' HB ' ' A' ' 825' ' ' VAL . 19.3 m-85 -79.33 123.75 27.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 75.22 111.015 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 832' ' ' THR . . . . . 0.587 HG22 ' HA ' ' A' ' 886' ' ' VAL . 21.3 p -129.26 169.33 14.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 73.42 110.41 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 0.803 HG22 HG23 ' A' ' 823' ' ' VAL . 2.7 t -131.99 149.93 33.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 53.22 109.31 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.952 HD22 ' CE1' ' A' ' 918' ' ' PHE . 0.0 OUTLIER -131.52 167.22 19.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 63.41 109.29 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 109.55 135.2 7.16 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.475 1.109 . . . . 62.12 111.029 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 7.5 m-20 -59.84 -21.21 60.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 0.764 . . . . 64.31 109.347 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -64.91 -38.26 90.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 61.31 109.302 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 6.3 t80 -84.52 -19.79 32.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 42.34 110.998 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 44.0 mttm -59.45 -41.26 89.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 62.23 109.31 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.0 pt-20 -85.67 -8.16 58.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 72.1 110.298 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 63.0 m -76.81 -25.68 53.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 63.1 108.325 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.455 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 1.0 OUTLIER -131.02 -170.3 2.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 53.34 110.978 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.455 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 4.5 m -152.49 172.23 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 70.15 109.303 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 27.1 p -148.94 120.34 7.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 70.42 110.002 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 845' ' ' ARG . . . . . 0.71 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 13.2 mmm180 -103.47 147.47 34.25 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.131 . . . . 73.2 110.344 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.163 0 O-C-N 124.461 1.769 . . . . 64.25 110.953 -179.987 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 856' ' ' PHE . . . . . 0.595 ' CE1' ' OH ' ' A' ' 879' ' ' TYR . 5.4 m-85 . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.456 0.17 . . . . 72.42 111.051 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 857' ' ' GLU . . . . . 0.754 ' C ' HG22 ' A' ' 877' ' ' VAL . 2.9 pt-20 -145.81 107.41 4.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 74.32 110.31 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 858' ' ' LYS . . . . . 0.463 ' HD3' HG21 ' A' ' 875' ' ' ILE . 10.8 pttp -93.58 143.87 25.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 72.54 109.296 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 80.5 mtt-85 -133.29 9.02 4.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 70.12 110.27 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 860' ' ' ALA . . . . . 0.71 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -172.48 154.36 3.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 41.34 109.307 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 861' ' ' LYS . . . . . 0.557 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 0.0 OUTLIER -98.85 135.74 39.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 72.41 109.291 -179.965 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.481 HD11 ' HB2' ' A' ' 873' ' ' TRP . 1.4 pp -109.42 136.66 44.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 72.34 109.321 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 863' ' ' PHE . . . . . 0.557 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 27.0 m-85 -135.63 177.37 7.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 74.04 110.969 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 864' ' ' CYS . . . . . 0.438 ' SG ' ' CG ' ' A' ' 866' ' ' ARG . 15.6 t -75.14 133.9 41.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 70.33 108.298 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 865' ' ' ALA . . . . . 0.426 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -67.21 -14.9 63.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 40.01 109.277 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 866' ' ' ARG . . . . . 0.438 ' CG ' ' SG ' ' A' ' 864' ' ' CYS . 12.8 mmm180 -64.92 -177.42 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 75.44 110.32 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 30.7 mt-30 -55.5 -29.54 59.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 64.4 110.261 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 -87.65 104.05 16.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 53.23 109.292 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 4.4 t -108.07 -21.99 12.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 55.11 108.288 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 1.9 m -65.24 -11.22 38.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 64.2 110.008 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 871' ' ' HIS . . . . . 0.541 ' CD2' ' HD3' ' A' ' 812' ' ' LYS . 11.6 t-80 -88.52 118.91 28.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 63.13 109.609 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 5.4 p-10 -103.93 105.89 16.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 73.54 109.313 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.757 ' CH2' ' HB1' ' A' ' 817' ' ' ALA . 36.5 m0 -61.91 -37.41 84.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 75.2 108.036 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 874' ' ' GLY . . . . . 0.635 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -169.07 -119.73 0.5 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.532 1.145 . . . . 51.14 111.005 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.803 HD13 HG23 ' A' ' 877' ' ' VAL . 2.0 pp -158.38 157.26 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.507 0.769 . . . . 73.01 109.3 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.466 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.4 t60 -91.15 103.7 16.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 62.31 109.603 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.803 HG23 HD13 ' A' ' 875' ' ' ILE . 2.3 t -108.6 156.7 9.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 74.13 109.293 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 67.2 tttt -135.39 144.12 46.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 73.35 109.292 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.595 ' OH ' ' CE1' ' A' ' 856' ' ' PHE . 2.8 m-30 -113.0 164.39 13.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 71.54 111.06 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 880' ' ' LYS . . . . . 0.447 ' CD ' ' N ' ' A' ' 880' ' ' LYS . 2.4 mptp? -71.75 -6.29 40.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 1.15 . . . . 73.42 109.271 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 881' ' ' THR . . . . . 0.587 HG23 ' CD2' ' A' ' 882' ' ' PHE . 5.3 t -101.03 -49.93 3.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 62.42 110.406 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 882' ' ' PHE . . . . . 0.601 ' CB ' ' HE2' ' A' ' 923' ' ' MET . 43.8 m-85 -148.44 173.88 12.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 65.55 111.006 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 883' ' ' GLU . . . . . 0.495 ' O ' HG23 ' A' ' 884' ' ' ILE . 10.4 pt-20 -122.9 110.98 16.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.118 . . . . 74.03 110.331 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.551 ' O ' HD12 ' A' ' 884' ' ' ILE . 1.1 pp -156.96 145.75 14.77 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 72.15 109.307 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 885' ' ' PRO . . . . . 0.418 ' HD3' ' HA ' ' A' ' 884' ' ' ILE . 18.5 Cg_endo -75.02 154.21 42.24 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.518 1.799 . . . . 75.33 111.054 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 0.62 ' CG2' ' CD2' ' A' ' 830' ' ' HIS . 0.1 OUTLIER -121.13 141.97 39.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 63.1 109.288 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.713 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.7 mm -125.5 179.81 2.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 73.53 109.332 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.845 ' HZ2' ' HE1' ' A' ' 908' ' ' TRP . 0.0 OUTLIER -114.41 168.7 9.63 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 64.25 109.314 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.507 HD12 ' HA ' ' A' ' 908' ' ' TRP . 6.4 tt -78.81 -27.97 13.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.103 . . . . 40.42 109.262 -179.931 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 7.0 pt-20 -97.44 29.42 3.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 72.11 110.306 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 2.9 m -105.69 -27.37 11.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 72.44 110.007 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -141.1 174.18 10.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 75.23 111.016 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.769 HG11 ' HZ1' ' A' ' 814' ' ' LYS . 1.0 OUTLIER -110.67 169.85 3.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 74.34 109.28 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.415 ' CG1' ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -123.96 106.24 16.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 54.14 109.31 179.962 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 895' ' ' GLU . . . . . 0.461 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.5 tt0 -104.3 100.89 10.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 75.14 110.315 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.451 ' CB ' ' OG1' ' A' ' 899' ' ' THR . 0.3 OUTLIER -56.13 140.01 45.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.506 1.129 . . . . 63.04 109.315 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.84 -10.47 10.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 63.52 109.293 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.42 -12.94 20.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 70.33 109.298 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 899' ' ' THR . . . . . 0.756 ' OG1' HG12 ' A' ' 901' ' ' VAL . 29.1 p -126.99 -46.48 1.53 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.153 . . . . 52.54 110.406 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 85.89 24.22 42.55 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.538 1.149 . . . . 75.21 110.972 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 901' ' ' VAL . . . . . 0.756 HG12 ' OG1' ' A' ' 899' ' ' THR . 1.5 p -102.81 107.42 21.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.531 0.783 . . . . 65.22 109.265 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.7 pt20 -81.55 146.1 30.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 73.53 110.303 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -153.87 158.97 41.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 70.31 110.386 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 904' ' ' LEU . . . . . 0.691 HD23 HG12 ' A' ' 893' ' ' VAL . 0.1 OUTLIER -130.22 120.96 25.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.145 . . . . 73.31 109.266 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 19.4 m-85 -81.77 147.3 29.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 72.4 110.98 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 75.7 m -80.01 -68.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 74.23 109.993 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 907' ' ' LYS . . . . . 0.625 ' HZ3' ' HA ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -105.16 160.3 15.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 74.32 109.266 -179.969 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 908' ' ' TRP . . . . . 0.845 ' HE1' ' HZ2' ' A' ' 888' ' ' LYS . 2.0 m-90 -65.99 -19.26 65.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 73.11 108.035 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 12.7 mtpt -54.52 -38.3 66.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.465 1.103 . . . . 72.53 109.304 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 13.7 m-20 -89.4 42.55 1.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 75.52 109.3 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 3.9 p90 -65.64 157.13 30.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 75.32 110.984 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 912' ' ' HIS . . . . . 0.415 ' C ' ' CD1' ' A' ' 913' ' ' PHE . 15.5 t-80 -123.57 8.65 8.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 70.13 109.593 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 913' ' ' PHE . . . . . 0.415 ' CD1' ' C ' ' A' ' 912' ' ' HIS . 1.9 m-85 -123.04 -170.8 2.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 61.44 111.002 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 8.1 pt-20 -128.58 177.8 6.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 63.44 110.284 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.88 121.42 28.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 73.22 109.264 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.594 HG23 ' HD2' ' A' ' 917' ' ' PRO . 32.9 mt -134.16 140.97 37.7 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 74.3 109.303 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.594 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.01 125.87 9.59 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.521 1.801 . . . . 72.1 110.978 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 0.952 ' CE1' HD22 ' A' ' 834' ' ' LEU . 0.6 OUTLIER -66.74 105.94 1.71 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 73.34 111.034 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.73 134.73 96.12 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 70.42 109.317 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 920' ' ' PRO . . . . . 0.504 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.06 -15.08 20.8 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.502 1.791 . . . . 71.44 110.96 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -72.85 -25.59 61.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 53.21 109.348 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 922' ' ' GLU . . . . . 0.613 ' HB2' HD13 ' A' ' 834' ' ' LEU . 1.7 mm-40 -87.65 -49.2 7.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 73.55 110.267 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 923' ' ' MET . . . . . 0.606 ' CG ' ' CE1' ' A' ' 918' ' ' PHE . 9.8 mtt -43.04 -52.85 5.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 74.54 111.028 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 6.6 m -150.03 179.6 7.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.555 1.159 . . . . 74.34 110.015 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 30.6 ttpt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 61.42 109.329 179.952 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 805' ' ' ASN . . . . . . . . . . . . . 3.4 t30 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.305 -0.628 . . . . 72.13 109.305 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 806' ' ' LYS . . . . . 0.792 ' HD2' HG12 ' A' ' 894' ' ' VAL . 13.6 ttpt -126.04 150.74 47.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 71.1 109.291 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 807' ' ' LYS . . . . . 0.545 ' HG3' HD23 ' A' ' 816' ' ' LEU . 15.9 ttpt -97.04 158.8 15.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 72.31 109.321 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 808' ' ' LEU . . . . . 0.406 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 4.4 mp -125.41 155.13 40.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 74.25 109.311 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 809' ' ' LEU . . . . . 0.494 ' HB2' HG22 ' A' ' 893' ' ' VAL . 3.8 mp -132.24 168.23 18.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 75.34 109.311 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 810' ' ' CYS . . . . . 0.424 ' C ' ' N ' ' A' ' 812' ' ' LYS . 0.1 OUTLIER -104.79 105.08 15.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 63.34 108.264 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 811' ' ' ARG . . . . . 0.4 ' HA ' ' CD ' ' A' ' 814' ' ' LYS . 0.0 OUTLIER -41.81 -26.76 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 63.04 110.281 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 812' ' ' LYS . . . . . 0.562 ' HD2' ' CD2' ' A' ' 871' ' ' HIS . 0.3 OUTLIER -41.67 -78.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 75.4 109.31 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 6.4 m -117.27 17.27 14.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 74.22 108.314 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 814' ' ' LYS . . . . . 0.466 ' C ' HD23 ' A' ' 809' ' ' LEU . 0.0 OUTLIER 55.36 69.56 0.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 74.14 109.288 -179.977 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 815' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -136.54 144.12 44.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 43.13 109.309 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 816' ' ' LEU . . . . . 0.656 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.1 tm? -39.94 135.91 1.21 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 64.34 109.327 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 817' ' ' ALA . . . . . 0.564 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -122.03 -42.71 2.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 74.13 109.304 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 5.3 p -177.68 -172.79 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.098 . . . . 74.32 108.294 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 819' ' ' TYR . . . . . 0.442 ' CE2' ' HB2' ' A' ' 807' ' ' LYS . 80.3 m-85 -126.8 145.48 50.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.11 . . . . 71.34 111.004 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 820' ' ' THR . . . . . 0.564 ' HA ' HG12 ' A' ' 823' ' ' VAL . 0.6 OUTLIER -61.06 -25.46 66.96 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 73.5 110.421 -179.982 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -68.59 -10.36 55.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 53.33 109.296 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 822' ' ' ASP . . . . . 0.469 ' O ' HD12 ' A' ' 834' ' ' LEU . 61.7 m-20 -114.44 -25.08 8.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 73.53 109.325 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 823' ' ' VAL . . . . . 1.038 HG23 HG12 ' A' ' 833' ' ' VAL . 0.5 OUTLIER -73.01 123.2 27.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 60.21 109.351 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 824' ' ' ARG . . . . . 0.417 ' NH1' ' OE1' ' A' ' 922' ' ' GLU . 0.7 OUTLIER -143.28 118.81 10.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 74.31 110.323 -179.977 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 825' ' ' VAL . . . . . 0.428 ' CG2' ' HA ' ' A' ' 915' ' ' LYS . 4.5 m -75.76 146.3 9.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 72.44 109.305 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 826' ' ' ILE . . . . . 0.703 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.5 mt -87.19 83.11 2.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.546 1.154 . . . . 64.05 109.302 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 34.0 mt-10 57.55 30.25 18.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 74.34 110.279 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 828' ' ' GLU . . . . . 0.461 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 34.7 mt-10 68.24 45.83 1.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 64.31 110.306 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 2.5 t -114.67 -39.39 3.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.557 1.161 . . . . 75.21 108.304 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 830' ' ' HIS . . . . . 0.7 ' HB3' HG13 ' A' ' 886' ' ' VAL . 71.2 m-70 -157.1 164.15 38.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 73.02 109.577 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 831' ' ' TYR . . . . . . . . . . . . . 15.3 m-85 -102.53 102.33 12.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.095 . . . . 75.31 111.013 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 13.0 p -130.85 141.14 50.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 70.14 110.411 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 833' ' ' VAL . . . . . 1.038 HG12 HG23 ' A' ' 823' ' ' VAL . 1.2 m -112.22 168.62 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 62.14 109.301 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 834' ' ' LEU . . . . . 0.831 HD22 ' HB2' ' A' ' 922' ' ' GLU . 0.2 OUTLIER -125.52 167.84 14.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 60.03 109.318 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 835' ' ' GLY . . . . . 0.6 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 114.55 142.42 7.92 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.494 1.121 . . . . 44.13 111.016 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 12.0 p-10 -82.75 -13.13 56.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 0.761 . . . . 62.2 109.334 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -57.53 -40.95 79.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.162 . . . . 72.41 109.284 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 838' ' ' PHE . . . . . 0.6 ' CD2' ' O ' ' A' ' 835' ' ' GLY . 1.1 p90 -86.48 -19.8 29.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 70.01 111.005 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 839' ' ' LYS . . . . . 0.55 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 1.9 mtmp? -62.21 -23.87 66.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 65.11 109.319 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -100.43 -7.91 23.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 75.5 110.257 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 86.6 m -89.22 -20.69 23.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 72.32 108.304 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 842' ' ' PHE . . . . . 0.55 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.9 OUTLIER -113.16 -170.35 1.66 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.546 1.154 . . . . 73.41 111.015 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 843' ' ' VAL . . . . . 0.468 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 9.1 m -148.62 172.95 1.79 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.453 1.095 . . . . 72.55 109.294 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 72.7 p -137.4 138.14 39.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 63.4 109.986 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 845' ' ' ARG . . . . . 0.499 ' HG3' ' CE1' ' A' ' 863' ' ' PHE . 11.0 mmm-85 -124.52 161.16 49.74 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 54.35 110.328 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.133 0 O-C-N 124.492 1.785 . . . . 62.14 110.994 179.991 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.482 0.182 . . . . 63.42 111.011 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 13.6 mt-10 -90.14 111.93 23.24 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.129 . . . . 70.23 110.295 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 858' ' ' LYS . . . . . 0.641 ' HZ1' ' HE3' ' A' ' 861' ' ' LYS . 0.0 OUTLIER -108.09 120.59 42.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 72.22 109.344 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.09 -5.21 10.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 75.51 110.312 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 860' ' ' ALA . . . . . 0.459 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -140.83 116.42 10.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 74.1 109.325 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 861' ' ' LYS . . . . . 0.641 ' HE3' ' HZ1' ' A' ' 858' ' ' LYS . 4.5 mptt -88.19 123.19 32.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 53.53 109.31 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 862' ' ' ILE . . . . . 0.551 HG23 ' HB2' ' A' ' 876' ' ' HIS . 1.5 pt -88.23 168.0 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 64.23 109.311 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 863' ' ' PHE . . . . . 0.499 ' CE1' ' HG3' ' A' ' 845' ' ' ARG . 87.9 m-85 -158.86 176.71 12.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.574 1.171 . . . . 71.53 110.979 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 864' ' ' CYS . . . . . 0.4 ' HB2' ' NE1' ' A' ' 873' ' ' TRP . 7.7 t -80.56 142.85 33.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 74.42 108.266 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 865' ' ' ALA . . . . . 0.45 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -81.17 -15.68 55.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.097 . . . . 73.22 109.324 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 3.9 mmp_? -59.66 166.94 2.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 74.21 110.316 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 72.8 mt-30 -41.55 -29.56 0.17 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 73.41 110.292 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 868' ' ' ASN . . . . . 0.422 ' HB3' ' CB ' ' A' ' 871' ' ' HIS . 9.7 m120 -54.43 126.04 21.87 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.108 . . . . 64.12 109.319 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 8.9 p -104.99 -44.59 4.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 72.43 108.307 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -90.98 34.69 0.91 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.142 . . . . 41.13 110.013 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 871' ' ' HIS . . . . . 0.562 ' CD2' ' HD2' ' A' ' 812' ' ' LYS . 7.2 t-160 -115.34 107.18 14.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 75.45 109.59 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 17.3 t0 -103.51 129.96 50.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 72.33 109.294 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 873' ' ' TRP . . . . . 0.45 ' CD1' ' NE2' ' A' ' 871' ' ' HIS . 10.2 m0 -81.79 -49.71 10.09 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.955 -1.128 . . . . 72.32 107.955 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 874' ' ' GLY . . . . . 0.401 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -164.15 -119.09 0.47 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.541 1.15 . . . . 45.43 111.001 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 875' ' ' ILE . . . . . 0.526 HG22 ' HG3' ' A' ' 861' ' ' LYS . 1.3 pp -153.57 172.7 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.54 0.788 . . . . 64.33 109.265 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 876' ' ' HIS . . . . . 0.551 ' HB2' HG23 ' A' ' 862' ' ' ILE . 0.9 OUTLIER -119.96 109.28 15.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 62.23 109.596 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 877' ' ' VAL . . . . . 0.472 HG23 ' N ' ' A' ' 878' ' ' LYS . 1.2 m -114.98 -172.93 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 74.14 109.345 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 878' ' ' LYS . . . . . 0.472 ' N ' HG23 ' A' ' 877' ' ' VAL . 14.5 tttp -114.92 137.46 51.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 74.04 109.287 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 879' ' ' TYR . . . . . 0.724 ' CB ' HD11 ' A' ' 884' ' ' ILE . 10.0 t80 -121.61 165.59 15.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 74.44 111.0 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 880' ' ' LYS . . . . . 0.59 ' O ' ' CD2' ' A' ' 882' ' ' PHE . 0.8 OUTLIER -42.84 107.22 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 63.23 109.333 179.948 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 881' ' ' THR . . . . . 0.649 HG23 ' O ' ' A' ' 881' ' ' THR . 5.0 t 34.92 39.28 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 1.107 . . . . 71.15 110.336 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 882' ' ' PHE . . . . . 0.59 ' CD2' ' O ' ' A' ' 880' ' ' LYS . 18.2 m-85 -146.06 150.1 35.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.136 . . . . 75.02 110.94 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 37.4 tt0 -118.58 101.04 7.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 71.12 110.334 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 884' ' ' ILE . . . . . 0.739 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 0.9 OUTLIER -151.04 145.32 17.99 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 73.21 109.309 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 885' ' ' PRO . . . . . 0.405 ' HD3' ' HA ' ' A' ' 884' ' ' ILE . 18.3 Cg_endo -75.0 164.16 33.91 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.472 1.775 . . . . 75.53 111.045 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 886' ' ' VAL . . . . . 0.7 HG13 ' HB3' ' A' ' 830' ' ' HIS . 3.6 t -116.98 112.25 38.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 74.44 109.325 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 887' ' ' ILE . . . . . 0.715 HG22 ' H ' ' A' ' 888' ' ' LYS . 3.0 mm -105.01 -179.58 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 74.24 109.275 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 888' ' ' LYS . . . . . 0.715 ' H ' HG22 ' A' ' 887' ' ' ILE . 0.0 OUTLIER -118.24 -166.36 1.21 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 74.03 109.296 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 889' ' ' ILE . . . . . 0.481 HD11 ' CD2' ' A' ' 905' ' ' TYR . 2.1 tp -92.39 -40.12 11.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.117 . . . . 64.22 109.313 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -90.88 35.97 0.9 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 73.24 110.289 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 891' ' ' SER . . . . . 0.409 ' CB ' HG22 ' A' ' 887' ' ' ILE . 3.4 t -99.78 -19.26 16.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 74.51 109.99 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -161.69 164.66 29.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 75.33 111.026 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 893' ' ' VAL . . . . . 0.818 HG12 HD23 ' A' ' 904' ' ' LEU . 1.1 m -95.1 169.66 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.443 1.09 . . . . 44.13 109.254 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 894' ' ' VAL . . . . . 0.792 HG12 ' HD2' ' A' ' 806' ' ' LYS . 0.4 OUTLIER -120.02 106.93 19.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 70.41 109.312 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 895' ' ' GLU . . . . . 0.42 ' N ' ' O ' ' A' ' 807' ' ' LYS . 23.6 tt0 -112.52 114.45 27.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.432 1.083 . . . . 74.51 110.317 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 896' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -66.96 144.77 56.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 54.42 109.304 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -88.6 -12.33 10.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 65.54 109.303 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -102.37 -1.8 30.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 71.44 109.329 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 899' ' ' THR . . . . . 0.425 ' OG1' ' CB ' ' A' ' 896' ' ' ASP . 9.0 p -137.56 -48.01 0.57 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 65.51 110.404 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 900' ' ' GLY . . . . . 0.459 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.6 6.87 69.82 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.503 1.127 . . . . 75.41 110.973 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 26.6 t -78.11 114.25 18.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 0.743 . . . . 75.41 109.301 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 3.0 pt20 -92.55 145.27 24.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 70.12 110.29 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 903' ' ' THR . . . . . 0.414 ' O ' ' HA ' ' A' ' 893' ' ' VAL . 0.4 OUTLIER -145.55 152.18 39.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 74.32 110.436 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 904' ' ' LEU . . . . . 0.818 HD23 HG12 ' A' ' 893' ' ' VAL . 0.0 OUTLIER -132.76 120.96 22.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 54.3 109.276 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 905' ' ' TYR . . . . . 0.481 ' CD2' HD11 ' A' ' 889' ' ' ILE . 14.4 m-85 -86.16 -170.5 3.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 73.22 111.023 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 47.7 t -137.48 -48.5 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 63.41 109.985 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 907' ' ' LYS . . . . . 0.583 ' HZ3' ' HA ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -106.44 154.01 21.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 72.13 109.277 -179.962 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 908' ' ' TRP . . . . . . . . . . . . . 5.4 m-90 -70.08 -21.81 63.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 74.43 107.979 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 17.5 pttp -78.82 -13.45 59.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 72.21 109.311 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 17.0 t0 -93.14 11.74 26.73 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 72.25 109.318 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 911' ' ' PHE . . . . . 0.551 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 0.1 OUTLIER -73.84 156.99 37.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 74.24 111.016 -179.98 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 59.0 t60 -123.24 16.19 9.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 71.02 109.601 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 913' ' ' PHE . . . . . 0.45 ' HE1' ' HG1' ' A' ' 820' ' ' THR . 56.9 m-85 -94.93 -170.31 2.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 73.35 111.006 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 5.7 pt-20 -134.6 151.0 50.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 75.21 110.28 -179.935 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 915' ' ' LYS . . . . . 0.461 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 5.9 ptmt -69.68 127.3 32.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 75.31 109.288 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 916' ' ' ILE . . . . . 0.585 HG23 ' HD2' ' A' ' 917' ' ' PRO . 24.4 mt -133.17 140.69 38.17 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 72.41 109.306 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 917' ' ' PRO . . . . . 0.585 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -74.96 123.87 8.22 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.477 1.777 . . . . 40.24 111.003 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 918' ' ' PHE . . . . . 0.739 ' HZ ' HG21 ' A' ' 884' ' ' ILE . 2.6 t80 -67.44 123.78 21.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 74.23 110.997 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -111.41 139.84 22.42 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 73.12 109.27 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -22.9 14.32 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.507 1.793 . . . . 74.3 110.991 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -64.09 -15.59 59.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 65.14 109.242 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 922' ' ' GLU . . . . . 0.831 ' HB2' HD22 ' A' ' 834' ' ' LEU . 3.4 mt-10 -94.69 -34.64 12.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 74.43 110.274 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 923' ' ' MET . . . . . . . . . . . . . 34.2 ttm -62.29 -44.57 96.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 70.11 111.021 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 13.5 m -157.1 172.07 19.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 64.15 109.988 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 36.3 ttpt . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 73.25 109.325 179.954 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 7.5 t70 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.314 -0.625 . . . . 71.33 109.314 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 71.4 m 48.73 65.36 1.38 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 72.11 109.959 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 13.9 tp60 -105.51 -16.33 14.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 74.32 110.339 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 6.6 tp10 -74.42 74.55 1.91 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 74.14 110.294 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 1.4 mmpp? -122.65 160.39 48.93 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 74.33 109.309 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 159.47 41.37 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.515 1.798 . . . . 74.24 111.023 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.06 155.42 39.28 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 73.45 109.264 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -177.69 3.64 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.519 1.8 . . . . 74.21 111.014 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.881 HG22 ' HD2' ' A' ' 801' ' ' PRO . 0.3 OUTLIER -132.18 149.37 73.04 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.151 . . . . 63.34 109.241 -179.971 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 801' ' ' PRO . . . . . 0.881 ' HD2' HG22 ' A' ' 800' ' ' VAL . 18.3 Cg_endo -74.95 -75.2 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.478 1.778 . . . . 54.22 111.001 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -135.6 -175.37 3.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.564 1.165 . . . . 71.52 109.266 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 803' ' ' LYS . . . . . 0.407 ' C ' ' CG ' ' A' ' 804' ' ' GLU . 11.6 mttt -64.69 164.2 12.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 71.1 109.32 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 804' ' ' GLU . . . . . 0.407 ' CG ' ' C ' ' A' ' 803' ' ' LYS . 2.8 pt-20 38.63 65.71 0.6 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 73.34 110.313 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 805' ' ' ASN . . . . . 0.444 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.7 t-20 -122.72 146.87 47.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 75.24 109.322 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.678 ' HD2' HG12 ' A' ' 894' ' ' VAL . 0.6 OUTLIER -130.62 150.32 51.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 72.13 109.324 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.599 ' HG3' HD23 ' A' ' 816' ' ' LEU . 20.8 ttmt -96.87 155.55 16.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.421 1.076 . . . . 73.4 109.269 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.516 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.6 mp -123.26 151.25 42.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.086 . . . . 65.14 109.298 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 809' ' ' LEU . . . . . 0.66 HD23 ' C ' ' A' ' 814' ' ' LYS . 5.1 mp -129.6 167.78 17.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 70.41 109.296 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.451 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.7 OUTLIER -104.56 106.84 17.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 70.2 108.314 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 811' ' ' ARG . . . . . 0.462 ' HG3' ' CD2' ' A' ' 904' ' ' LEU . 49.5 ttt180 -39.89 -28.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 72.32 110.329 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 812' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.3 OUTLIER -42.39 -77.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 73.5 109.268 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 3.5 t -118.19 22.24 12.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 62.24 108.322 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.66 ' C ' HD23 ' A' ' 809' ' ' LEU . 4.9 mmmm 48.62 64.04 1.85 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 71.55 109.283 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -128.22 144.18 51.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.413 1.071 . . . . 72.12 109.292 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.656 ' C ' HD13 ' A' ' 816' ' ' LEU . 0.8 OUTLIER -39.95 135.8 1.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 74.31 109.301 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.622 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -120.79 -44.72 2.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 73.11 109.282 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -173.74 -173.53 0.86 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.096 . . . . 71.42 108.32 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 819' ' ' TYR . . . . . 0.956 ' O ' HG23 ' A' ' 823' ' ' VAL . 45.1 m-85 -126.45 142.56 51.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 72.5 110.986 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.637 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -60.73 -25.51 66.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 75.45 110.427 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 821' ' ' ALA . . . . . 0.457 ' CB ' ' HG2' ' A' ' 801' ' ' PRO . . . -70.48 -16.38 62.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 65.4 109.299 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 822' ' ' ASP . . . . . 0.442 ' HB2' ' CG1' ' A' ' 833' ' ' VAL . 6.8 m-20 -110.25 -22.52 11.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 64.43 109.289 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 0.956 HG23 ' O ' ' A' ' 819' ' ' TYR . 39.0 t -73.16 106.2 3.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 72.41 109.294 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 824' ' ' ARG . . . . . 0.52 ' NH1' HD12 ' A' ' 834' ' ' LEU . 0.5 OUTLIER -121.96 133.54 54.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 74.41 110.3 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.495 HG12 ' O ' ' A' ' 830' ' ' HIS . 2.6 m -99.13 148.01 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 74.34 109.289 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.624 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.1 mt -90.79 84.59 2.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 73.31 109.31 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 36.6 mm-40 63.33 32.6 14.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 65.33 110.266 179.933 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 27.2 mt-10 58.18 43.43 20.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 75.23 110.269 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 35.3 m -114.81 -39.98 3.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 74.25 108.327 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 0.604 ' CD2' ' CE2' ' A' ' 856' ' ' PHE . 3.5 m-70 -141.17 162.04 36.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.437 1.086 . . . . 74.11 109.623 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 831' ' ' TYR . . . . . 0.491 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 11.2 m-85 -114.92 118.46 33.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 70.34 111.024 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -142.98 160.53 40.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 75.11 110.356 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 0.586 ' O ' ' CE2' ' A' ' 838' ' ' PHE . 9.9 t -119.8 162.86 17.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 50.52 109.34 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.62 HD21 ' CE1' ' A' ' 918' ' ' PHE . 13.1 mt -113.75 160.17 18.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 61.53 109.291 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 835' ' ' GLY . . . . . 0.567 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 90.32 143.56 10.83 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.471 1.107 . . . . 53.31 111.035 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 836' ' ' ASP . . . . . 0.445 ' O ' ' N ' ' A' ' 840' ' ' GLU . 0.4 OUTLIER -63.0 -13.5 36.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 0.759 . . . . 55.34 109.3 -179.961 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -51.46 -44.6 62.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 62.04 109.332 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 838' ' ' PHE . . . . . 0.586 ' CE2' ' O ' ' A' ' 833' ' ' VAL . 1.0 OUTLIER -86.54 -14.99 41.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 73.43 110.998 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 839' ' ' LYS . . . . . 0.599 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 8.5 mtpt -87.78 -16.87 32.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 63.21 109.307 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 840' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 836' ' ' ASP . 18.1 pt-20 -101.43 -28.16 12.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 71.2 110.343 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 7.9 p -69.25 -26.78 64.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 55.21 108.274 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.599 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.2 OUTLIER -111.63 -170.87 1.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 74.32 111.026 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.509 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 14.8 m -152.05 161.77 2.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 73.43 109.266 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.0 p -138.39 132.77 31.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 74.51 110.008 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 11.5 mmm180 -122.8 143.77 41.1 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 62.12 110.351 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 846' ' ' PRO . . . . . 0.42 ' O ' ' CB ' ' A' ' 847' ' ' HIS . 18.4 Cg_endo -74.98 -89.66 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.448 1.762 . . . . 62.03 111.003 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 847' ' ' HIS . . . . . 0.511 ' CG ' ' HD2' ' A' ' 848' ' ' PRO . 1.1 t-80 81.72 146.71 0.1 Allowed Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 72.12 109.614 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 848' ' ' PRO . . . . . 0.511 ' HD2' ' CG ' ' A' ' 847' ' ' HIS . 18.3 Cg_endo -74.99 79.69 2.6 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.502 1.791 . . . . 74.1 110.999 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 849' ' ' LYS . . . . . 0.469 ' CG ' ' HD2' ' A' ' 850' ' ' PRO . 4.1 ttmm -126.14 142.84 43.77 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 74.24 109.296 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 850' ' ' PRO . . . . . 0.469 ' HD2' ' CG ' ' A' ' 849' ' ' LYS . 18.3 Cg_endo -74.97 -84.36 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.528 1.804 . . . . 73.43 111.007 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 17.8 ptpt -169.86 -179.9 3.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 75.1 109.294 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 35.0 tp60 -136.55 144.15 44.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 45.21 110.275 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 853' ' ' PHE . . . . . 0.442 ' CD1' ' O ' ' A' ' 853' ' ' PHE . 12.2 t80 -85.38 108.03 17.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 74.52 111.016 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 1.7 m -165.81 -179.48 5.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 74.13 109.966 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 1.2 m -39.54 -69.18 0.13 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 72.23 110.021 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 856' ' ' PHE . . . . . 0.604 ' CE2' ' CD2' ' A' ' 830' ' ' HIS . 5.1 m-30 -98.41 177.78 5.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 72.35 111.039 179.919 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 4.3 mt-10 -112.79 120.2 40.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.137 . . . . 65.34 110.235 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -103.63 127.23 51.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 72.23 109.264 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 17.7 ttm-85 -116.17 16.48 15.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.12 . . . . 73.42 110.289 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -170.72 156.95 5.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.145 . . . . 44.21 109.265 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 861' ' ' LYS . . . . . 0.411 ' HB2' ' NZ ' ' A' ' 861' ' ' LYS . 0.1 OUTLIER -103.8 161.24 14.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 73.44 109.297 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.45 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 0.8 OUTLIER -135.56 142.32 39.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 64.23 109.267 179.943 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 863' ' ' PHE . . . . . 0.404 ' O ' HG22 ' A' ' 843' ' ' VAL . 40.2 m-85 -142.26 175.53 9.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 73.21 110.996 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 864' ' ' CYS . . . . . 0.401 ' HB3' ' CE2' ' A' ' 873' ' ' TRP . 26.8 p -74.25 143.4 45.09 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.129 . . . . 73.23 108.316 179.947 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 865' ' ' ALA . . . . . 0.466 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -81.77 -15.82 53.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 74.24 109.273 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 19.8 mmm180 -54.13 -176.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 54.14 110.308 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 46.0 tt0 -63.53 -42.19 98.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 64.43 110.296 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 15.8 m-80 -59.27 128.24 36.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 60.11 109.291 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 7.5 m -107.93 -22.86 12.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 63.22 108.316 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 870' ' ' SER . . . . . 0.42 ' O ' ' CD2' ' A' ' 871' ' ' HIS . 59.5 p -91.38 34.69 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 63.41 109.987 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 871' ' ' HIS . . . . . 0.42 ' CD2' ' O ' ' A' ' 870' ' ' SER . 57.7 m170 -130.83 98.29 4.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 75.41 109.607 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -97.84 143.76 28.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 71.34 109.288 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.401 ' CE2' ' HB3' ' A' ' 864' ' ' CYS . 44.2 m0 -102.58 -51.93 3.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 74.5 107.987 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -157.25 -135.22 1.88 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.548 1.155 . . . . 73.5 111.007 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.578 HD13 HG13 ' A' ' 877' ' ' VAL . 1.4 pp -149.87 174.92 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 0.767 . . . . 72.21 109.35 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.45 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -101.89 114.75 29.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.563 1.165 . . . . 71.53 109.607 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.578 HG13 HD13 ' A' ' 875' ' ' ILE . 1.3 m -120.02 172.6 6.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 64.44 109.286 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 4.3 ttpm? -131.57 145.55 51.77 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.154 . . . . 75.53 109.268 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.456 ' CD1' ' CZ ' ' A' ' 856' ' ' PHE . 9.0 t80 -129.97 148.87 51.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 74.44 111.036 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.81 -30.92 0.27 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 70.45 109.306 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 881' ' ' THR . . . . . 0.4 ' N ' ' C ' ' A' ' 879' ' ' TYR . 18.8 m -71.45 -72.52 0.22 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 60.33 110.353 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 882' ' ' PHE . . . . . 0.562 ' CE2' ' HB3' ' A' ' 920' ' ' PRO . 14.2 m-85 -149.88 173.3 13.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 73.41 111.028 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 -96.12 99.65 11.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 70.15 110.343 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.437 ' O ' HD12 ' A' ' 884' ' ' ILE . 1.4 pp -140.54 154.68 69.55 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 64.02 109.28 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 149.4 36.46 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.5 1.789 . . . . 72.43 110.974 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 0.475 HG11 ' CG ' ' A' ' 830' ' ' HIS . 92.3 t -123.36 119.46 57.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 73.42 109.307 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.679 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.1 mt -111.26 177.88 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 72.21 109.338 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.679 ' H ' HG22 ' A' ' 887' ' ' ILE . 9.9 ptpp? -101.6 174.12 6.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 63.41 109.271 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.606 HG21 ' O ' ' A' ' 907' ' ' LYS . 2.3 tt -83.88 -30.68 7.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.097 . . . . 74.43 109.324 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 890' ' ' GLU . . . . . 0.417 ' CG ' ' HD3' ' A' ' 888' ' ' LYS . 6.8 pt-20 -91.39 31.5 1.15 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 74.41 110.261 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 3.3 t -103.08 -35.84 8.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.162 . . . . 63.11 109.966 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.4 p90 -135.46 163.38 30.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 74.42 111.033 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.891 HG12 HD23 ' A' ' 904' ' ' LEU . 1.5 m -94.96 169.71 1.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 74.13 109.297 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.678 HG12 ' HD2' ' A' ' 806' ' ' LYS . 1.5 t -125.1 103.28 11.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 74.55 109.296 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 895' ' ' GLU . . . . . 0.459 ' CG ' ' HB3' ' A' ' 902' ' ' GLN . 12.5 tt0 -107.18 117.84 35.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 64.11 110.3 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -70.26 145.46 51.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 62.02 109.319 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -88.65 -12.88 10.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 62.11 109.281 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -102.02 -1.4 31.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 74.33 109.313 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 899' ' ' THR . . . . . 0.428 ' OG1' ' CB ' ' A' ' 896' ' ' ASP . 8.7 p -137.54 -47.88 0.57 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 60.25 110.41 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.454 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.44 8.55 68.02 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.512 1.133 . . . . 54.4 110.951 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 29.1 t -81.78 111.81 18.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.47 0.747 . . . . 74.51 109.33 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 902' ' ' GLN . . . . . 0.459 ' HB3' ' CG ' ' A' ' 895' ' ' GLU . 1.6 pt20 -98.0 139.37 33.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 70.4 110.3 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 903' ' ' THR . . . . . 0.411 ' O ' ' HA ' ' A' ' 893' ' ' VAL . 52.3 m -145.31 152.24 39.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 61.04 110.423 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 904' ' ' LEU . . . . . 0.891 HD23 HG12 ' A' ' 893' ' ' VAL . 0.2 OUTLIER -128.43 112.49 14.44 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.494 1.122 . . . . 71.42 109.312 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 24.6 m-85 -74.48 -175.03 2.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 75.44 110.991 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 80.9 p -125.55 -48.75 1.67 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 64.03 109.953 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 907' ' ' LYS . . . . . 0.606 ' O ' HG21 ' A' ' 889' ' ' ILE . 0.1 OUTLIER -104.62 161.98 13.66 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.494 1.121 . . . . 74.44 109.321 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 908' ' ' TRP . . . . . 0.492 ' CZ3' ' HD3' ' A' ' 907' ' ' LYS . 4.8 m-90 -80.79 -25.35 37.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 75.33 108.017 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 8.0 ptmt -60.76 -15.67 31.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 73.01 109.298 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -93.01 30.19 1.67 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 72.12 109.291 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 14.8 p90 -66.79 153.54 43.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 73.33 110.992 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 24.4 t-80 -127.53 10.86 6.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 72.21 109.613 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 913' ' ' PHE . . . . . 0.431 ' CD1' ' N ' ' A' ' 913' ' ' PHE . 3.3 m-30 -114.54 -171.93 2.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 72.12 110.998 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 7.4 pt-20 -129.59 165.34 21.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 65.22 110.317 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 1.1 ptmm? -71.76 127.92 34.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 74.1 109.345 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.707 HG23 ' HD2' ' A' ' 917' ' ' PRO . 19.2 mt -134.83 142.31 41.83 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 74.14 109.338 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.707 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.1 Cg_endo -75.02 131.2 13.99 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.527 1.804 . . . . 72.53 111.014 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 0.62 ' CE1' HD21 ' A' ' 834' ' ' LEU . 4.1 t80 -71.68 104.18 3.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 74.41 111.006 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -74.6 125.11 89.99 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 72.53 109.269 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 920' ' ' PRO . . . . . 0.562 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.5 Cg_endo -74.94 -17.9 19.32 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.529 1.805 . . . . 70.03 111.039 179.936 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.4 -28.7 69.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 54.23 109.309 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 922' ' ' GLU . . . . . 0.581 ' CD ' HD13 ' A' ' 834' ' ' LEU . 1.9 mt-10 -76.18 -32.3 58.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.122 . . . . 75.32 110.298 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 923' ' ' MET . . . . . 0.464 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 2.1 mmt -60.35 -57.79 11.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 73.54 111.013 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.1 p -77.71 178.54 7.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 74.43 110.007 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 8.9 tppt? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 74.42 109.303 179.959 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.298 -0.63 . . . . 64.41 109.298 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 12.7 t -101.83 -9.79 20.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 64.12 109.981 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 49.8 mt-30 71.3 28.81 2.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 72.34 110.264 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 -78.65 170.16 17.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 75.14 110.265 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 27.5 mttt -100.33 154.64 37.09 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 62.43 109.282 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 168.65 24.36 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.481 1.779 . . . . 73.43 110.994 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 5.4 ptpp? -126.54 161.89 50.02 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 63.23 109.344 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -177.11 3.25 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.509 1.794 . . . . 75.22 111.038 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.605 HG22 ' HD2' ' A' ' 801' ' ' PRO . 0.3 OUTLIER -78.26 139.71 60.46 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 75.1 109.264 -179.958 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 801' ' ' PRO . . . . . 0.605 ' HD2' HG22 ' A' ' 800' ' ' VAL . 18.4 Cg_endo -74.97 -90.76 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.493 1.786 . . . . 72.44 111.015 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -117.35 -11.54 10.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 74.14 109.313 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 803' ' ' LYS . . . . . 0.568 ' O ' HG22 ' A' ' 800' ' ' VAL . 0.0 OUTLIER -155.73 155.94 33.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 74.03 109.336 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 804' ' ' GLU . . . . . 0.443 ' HA ' ' CG2' ' A' ' 800' ' ' VAL . 3.6 pt-20 -95.26 112.58 24.27 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.47 1.107 . . . . 70.02 110.261 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 805' ' ' ASN . . . . . 0.473 ' OD1' ' HB2' ' A' ' 821' ' ' ALA . 3.6 t30 -119.45 147.14 44.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 75.41 109.277 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.656 ' HD2' HG22 ' A' ' 894' ' ' VAL . 15.6 ttpt -127.18 147.88 50.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 72.51 109.311 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.457 ' HG3' HD23 ' A' ' 816' ' ' LEU . 27.7 ttpt -96.77 158.52 15.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 71.02 109.302 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.741 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.4 mp -129.36 143.14 50.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 73.35 109.316 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 809' ' ' LEU . . . . . 0.55 HD23 ' C ' ' A' ' 814' ' ' LYS . 7.1 mp -121.05 166.87 13.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.122 . . . . 73.4 109.305 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.417 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.8 t -103.46 113.15 26.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 54.43 108.263 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 20.5 ttt180 -44.17 -26.15 0.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 65.13 110.307 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 812' ' ' LYS . . . . . 0.563 ' HG3' ' CD2' ' A' ' 871' ' ' HIS . 6.6 mmmt -41.44 -76.59 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 74.12 109.342 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 11.0 t -121.93 20.07 10.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 74.25 108.312 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.814 ' HZ1' HG11 ' A' ' 893' ' ' VAL . 0.0 OUTLIER 52.84 66.22 1.29 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 73.02 109.295 179.985 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 815' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -133.05 147.28 52.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 72.52 109.35 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.762 HD22 ' N ' ' A' ' 817' ' ' ALA . 0.8 OUTLIER -40.39 136.95 1.16 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 75.24 109.291 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.762 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -127.15 -46.31 1.52 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.42 1.075 . . . . 44.23 109.305 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 818' ' ' CYS . . . . . 0.542 ' HB2' HG11 ' A' ' 833' ' ' VAL . 1.6 p -167.53 -177.16 3.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 64.13 108.286 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 819' ' ' TYR . . . . . 0.453 ' O ' HG23 ' A' ' 823' ' ' VAL . 97.0 m-85 -132.82 143.25 49.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 72.02 110.963 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.614 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -60.97 -25.62 66.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 70.3 110.394 179.963 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 821' ' ' ALA . . . . . 0.473 ' HB2' ' OD1' ' A' ' 805' ' ' ASN . . . -61.03 -24.65 66.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 64.42 109.277 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 822' ' ' ASP . . . . . 0.582 ' O ' HG13 ' A' ' 833' ' ' VAL . 19.7 m-20 -118.69 36.56 4.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 72.41 109.316 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 0.866 HG22 HG22 ' A' ' 833' ' ' VAL . 3.2 t -111.09 124.22 67.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 71.43 109.302 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 824' ' ' ARG . . . . . 0.47 ' HG3' ' CD1' ' A' ' 834' ' ' LEU . 16.1 mmt85 -135.86 134.21 38.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 74.34 110.315 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.713 HG12 ' HA ' ' A' ' 831' ' ' TYR . 0.8 OUTLIER -108.9 138.98 33.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 50.4 109.292 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.546 HG22 ' O ' ' A' ' 826' ' ' ILE . 5.5 mt -84.31 83.14 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 74.14 109.323 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 14.6 mm-40 70.0 38.11 1.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 64.2 110.286 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 828' ' ' GLU . . . . . 0.408 ' HG3' ' N ' ' A' ' 915' ' ' LYS . 9.6 mt-10 47.12 36.72 4.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 74.12 110.33 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 17.8 t -114.44 -38.96 3.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 74.22 108.318 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 1.197 ' CE1' HG22 ' A' ' 886' ' ' VAL . 0.8 OUTLIER -137.11 136.96 38.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.15 . . . . 72.0 109.574 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 831' ' ' TYR . . . . . 0.713 ' HA ' HG12 ' A' ' 825' ' ' VAL . 32.2 m-85 -92.4 135.84 33.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 74.22 110.98 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 832' ' ' THR . . . . . 0.588 ' OG1' ' CE1' ' A' ' 830' ' ' HIS . 36.1 m -144.28 161.86 37.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 75.24 110.378 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 0.866 HG22 HG22 ' A' ' 823' ' ' VAL . 85.9 t -135.04 138.73 48.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 71.13 109.292 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.727 HD22 ' HB2' ' A' ' 922' ' ' GLU . 2.6 mp -111.44 171.29 7.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 62.42 109.313 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 111.86 114.28 3.38 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.489 1.118 . . . . 70.23 111.02 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -52.73 -28.85 23.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 0.763 . . . . 73.42 109.316 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -50.55 -41.53 54.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 72.42 109.312 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 838' ' ' PHE . . . . . 0.52 ' CD1' ' C ' ' A' ' 838' ' ' PHE . 0.5 OUTLIER -81.76 -21.43 37.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 71.1 111.042 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 839' ' ' LYS . . . . . 0.465 ' O ' ' CD1' ' A' ' 842' ' ' PHE . 34.1 mttm -63.94 -41.96 97.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 74.24 109.288 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 -83.14 -7.8 59.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 72.04 110.312 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 51.5 m -79.42 -23.45 43.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 74.42 108.297 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.567 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.9 p90 -119.2 -169.93 1.83 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.143 . . . . 74.11 111.021 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.567 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 4.0 m -149.46 151.53 12.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 71.42 109.279 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.6 p -105.97 134.62 48.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 73.02 110.01 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 845' ' ' ARG . . . . . 0.555 ' CG ' ' CE1' ' A' ' 863' ' ' PHE . 20.0 mmm180 -107.03 150.93 40.44 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 61.1 110.284 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 846' ' ' PRO . . . . . 0.515 ' O ' ' CB ' ' A' ' 847' ' ' HIS . 18.5 Cg_endo -74.99 -162.19 0.14 Allowed 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.499 1.789 . . . . 73.3 111.026 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 847' ' ' HIS . . . . . 0.515 ' CB ' ' O ' ' A' ' 846' ' ' PRO . 6.1 m-70 88.13 151.76 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 64.4 109.61 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -162.49 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.533 1.807 . . . . 61.34 110.995 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 1.4 ttpm? -87.59 137.54 32.12 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 64.33 109.28 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -162.6 0.16 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.422 1.748 . . . . 63.31 110.991 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 9.7 ptmm? -129.73 41.39 3.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 75.05 109.324 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 82.6 mt-30 -105.09 -67.83 0.89 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 72.31 110.317 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 853' ' ' PHE . . . . . 0.496 ' CD2' ' HD3' ' A' ' 858' ' ' LYS . 4.0 m-85 -63.72 129.12 38.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 74.13 110.966 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 11.0 t -99.29 -53.28 3.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 64.12 109.954 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 47.2 m -52.94 -76.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 45.41 109.956 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 4.1 m-30 -85.81 173.34 10.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 61.24 110.999 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -124.65 122.11 36.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.473 1.108 . . . . 74.55 110.299 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 858' ' ' LYS . . . . . 0.583 ' HD2' HG21 ' A' ' 875' ' ' ILE . 17.9 mtmt -98.01 97.54 9.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 75.22 109.3 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 26.3 ttt180 -81.46 5.44 17.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 71.35 110.236 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 860' ' ' ALA . . . . . 0.452 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -175.1 159.62 2.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 61.43 109.287 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 861' ' ' LYS . . . . . 0.447 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 0.1 OUTLIER -105.16 164.64 11.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 51.34 109.288 -179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.511 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -143.11 139.46 27.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 73.45 109.309 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 863' ' ' PHE . . . . . 0.555 ' CE1' ' CG ' ' A' ' 845' ' ' ARG . 3.4 m-85 -141.02 177.56 7.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.089 . . . . 75.23 111.013 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 864' ' ' CYS . . . . . 0.414 ' HB2' ' NE1' ' A' ' 873' ' ' TRP . 4.8 t -75.3 144.7 42.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 74.3 108.291 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -84.95 -14.02 48.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 52.44 109.281 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 866' ' ' ARG . . . . . 0.404 ' NE ' ' HA ' ' A' ' 866' ' ' ARG . 2.4 mmp_? -54.45 170.24 0.16 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.115 . . . . 73.31 110.298 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 13.2 tm0? -46.25 -56.4 5.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 61.34 110.299 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -40.63 133.73 1.94 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 70.34 109.324 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 5.9 t -103.19 -29.55 11.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.142 . . . . 72.11 108.322 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 29.4 p -91.42 34.61 0.95 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 73.24 110.005 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 871' ' ' HIS . . . . . 0.563 ' CD2' ' HG3' ' A' ' 812' ' ' LYS . 5.5 t-160 -114.18 101.85 9.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 72.14 109.593 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 5.0 p-10 -103.88 132.27 50.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 71.15 109.273 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.599 ' CH2' ' HA ' ' A' ' 817' ' ' ALA . 22.5 m0 -90.71 -55.76 3.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 72.22 108.013 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -158.6 -135.36 1.86 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.443 1.089 . . . . 70.54 111.032 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.583 HG21 ' HD2' ' A' ' 858' ' ' LYS . 1.2 pp -143.73 173.72 5.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 0.778 . . . . 60.01 109.32 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.459 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -114.29 112.93 23.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 74.45 109.633 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.493 ' CG1' HD13 ' A' ' 875' ' ' ILE . 1.4 m -120.25 -175.81 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 74.21 109.27 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 18.1 tttp -144.38 144.77 31.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 72.41 109.259 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.526 ' CD2' HG22 ' A' ' 881' ' ' THR . 4.4 t80 -145.21 163.02 35.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.563 1.165 . . . . 74.42 110.988 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 880' ' ' LYS . . . . . 0.426 ' C ' ' O ' ' A' ' 879' ' ' TYR . 70.6 mmtt -37.76 -66.56 0.24 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.564 1.165 . . . . 73.22 109.307 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 881' ' ' THR . . . . . 0.603 HG23 ' H ' ' A' ' 882' ' ' PHE . 0.1 OUTLIER -37.99 -78.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 64.23 110.387 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 882' ' ' PHE . . . . . 0.603 ' H ' HG23 ' A' ' 881' ' ' THR . 24.6 m-85 -151.3 173.95 13.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.462 1.101 . . . . 74.22 111.038 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -98.13 99.4 10.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 75.45 110.336 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.545 HG23 ' CE ' ' A' ' 923' ' ' MET . 1.3 pp -137.61 161.01 62.83 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 65.22 109.33 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 885' ' ' PRO . . . . . 0.401 ' CB ' ' O ' ' A' ' 875' ' ' ILE . 18.3 Cg_endo -74.99 165.43 31.35 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.444 1.76 . . . . 64.52 110.998 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 1.197 HG22 ' CE1' ' A' ' 830' ' ' HIS . 88.0 t -125.66 147.79 30.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 71.2 109.297 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.548 HG21 ' CE2' ' A' ' 892' ' ' PHE . 10.8 mt -133.54 161.82 40.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.459 1.099 . . . . 72.12 109.291 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 25.8 mttm -98.75 172.36 7.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.148 . . . . 72.45 109.29 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.561 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 2.2 tp -74.89 -44.79 44.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 72.24 109.244 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -86.46 8.71 20.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 74.12 110.32 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 891' ' ' SER . . . . . 0.496 ' HB3' HG22 ' A' ' 887' ' ' ILE . 11.7 t -70.95 -37.54 72.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 65.21 109.996 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 892' ' ' PHE . . . . . 0.548 ' CE2' HG21 ' A' ' 887' ' ' ILE . 1.3 p90 -140.45 162.14 36.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 64.33 110.987 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.814 HG11 ' HZ1' ' A' ' 814' ' ' LYS . 1.5 m -95.14 167.14 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 74.23 109.3 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.741 HG23 ' HG ' ' A' ' 808' ' ' LEU . 0.9 OUTLIER -124.32 113.44 36.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 71.1 109.324 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 6.5 tt0 -116.82 122.17 43.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 73.43 110.305 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.462 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -71.07 141.69 50.86 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 75.25 109.31 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.55 -7.28 10.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 71.45 109.288 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -94.67 -10.67 31.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 62.45 109.256 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 899' ' ' THR . . . . . 0.501 ' OG1' HG23 ' A' ' 901' ' ' VAL . 2.0 p -137.23 -47.5 0.58 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 75.23 110.43 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 96.34 13.64 47.66 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.543 1.152 . . . . 64.5 111.01 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 901' ' ' VAL . . . . . 0.501 HG23 ' OG1' ' A' ' 899' ' ' THR . 17.9 t -84.23 114.82 25.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.508 0.77 . . . . 55.35 109.26 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 2.4 pt20 -94.35 145.92 24.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 71.34 110.295 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.4 m -153.32 144.84 23.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 73.41 110.389 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 904' ' ' LEU . . . . . 0.447 ' O ' HD12 ' A' ' 904' ' ' LEU . 0.4 OUTLIER -118.69 116.14 25.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 71.22 109.305 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 5.1 m-30 -63.78 -177.49 0.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 63.3 110.959 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 15.9 m -117.27 -53.76 2.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 74.54 109.992 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 907' ' ' LYS . . . . . 0.402 ' HD3' ' CZ3' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -128.96 158.57 38.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 72.31 109.279 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 908' ' ' TRP . . . . . 0.561 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 3.1 m-90 -68.24 -29.93 68.86 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.997 -1.112 . . . . 63.34 107.997 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 5.5 pttp -43.5 -29.62 0.48 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 75.45 109.293 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -97.28 45.65 1.04 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 75.22 109.299 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 911' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 908' ' ' TRP . 44.0 p90 -77.46 134.64 38.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 70.04 111.01 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 31.8 m80 -111.39 14.75 21.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 74.31 109.564 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -106.51 -172.87 2.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 72.35 110.999 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 914' ' ' GLU . . . . . 0.413 ' O ' ' CG2' ' A' ' 825' ' ' VAL . 8.8 pt-20 -139.26 160.58 39.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 65.15 110.286 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 915' ' ' LYS . . . . . 0.541 ' HA ' HG23 ' A' ' 825' ' ' VAL . 0.1 OUTLIER -70.03 125.95 28.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 54.32 109.291 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.503 HG23 ' HD2' ' A' ' 917' ' ' PRO . 24.8 mt -135.2 140.22 34.01 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 73.44 109.313 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.503 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -74.95 125.98 9.7 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.453 1.765 . . . . 72.21 110.995 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 0.453 ' CZ ' HG21 ' A' ' 884' ' ' ILE . 3.8 t80 -62.27 120.38 10.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 75.4 110.969 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 -95.92 128.85 35.89 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 73.53 109.279 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 920' ' ' PRO . . . . . 0.561 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.0 Cg_endo -75.02 -17.65 19.33 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.504 1.791 . . . . 53.43 110.96 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.52 -23.57 66.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 72.25 109.268 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 922' ' ' GLU . . . . . 0.727 ' HB2' HD22 ' A' ' 834' ' ' LEU . 2.0 mt-10 -89.87 -24.69 21.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.145 . . . . 64.25 110.296 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 923' ' ' MET . . . . . 0.545 ' CE ' HG23 ' A' ' 884' ' ' ILE . 23.6 mtp -64.37 -43.21 95.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 71.42 110.969 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 3.0 m -161.1 167.11 26.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 71.32 110.014 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 925' ' ' LYS . . . . . 0.477 ' HA ' ' CE ' ' A' ' 925' ' ' LYS . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 74.34 109.27 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 20.5 m-20 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.308 -0.627 . . . . 75.34 109.308 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 50.5 m -111.21 149.2 31.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 55.11 109.984 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 91.7 mm-40 -108.94 13.41 24.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 62.45 110.276 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -56.5 167.7 0.67 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 64.34 110.29 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 9.7 mmtp -134.93 155.53 79.17 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 75.44 109.337 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 159.23 41.64 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.501 1.79 . . . . 63.01 110.983 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.45 155.76 46.74 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 72.2 109.319 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 139.39 24.12 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.498 1.788 . . . . 75.01 110.99 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 800' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -121.97 136.98 26.72 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 71.02 109.301 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 801' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -89.34 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.513 1.796 . . . . 54.24 111.003 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 802' ' ' ASP . . . . . 0.415 ' O ' ' CE ' ' A' ' 803' ' ' LYS . 0.3 OUTLIER -171.56 171.69 5.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 62.45 109.295 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 803' ' ' LYS . . . . . 0.415 ' CE ' ' O ' ' A' ' 802' ' ' ASP . 3.9 mtmt -178.11 161.41 1.49 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 73.43 109.298 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 1.4 pm0 -125.96 3.37 7.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 75.41 110.302 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 805' ' ' ASN . . . . . . . . . . . . . 3.0 t30 -122.56 146.88 47.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 64.51 109.31 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.825 ' HD2' HG12 ' A' ' 894' ' ' VAL . 17.0 ttpt -125.44 150.73 47.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 64.52 109.301 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.42 ' O ' ' N ' ' A' ' 895' ' ' GLU . 25.3 ttpt -96.78 157.82 15.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 73.01 109.284 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.451 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.0 mp -129.75 143.17 50.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 70.21 109.324 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 7.8 mp -124.12 171.31 9.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 54.25 109.28 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.452 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.8 t -104.48 114.64 29.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 72.42 108.298 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 811' ' ' ARG . . . . . 0.447 ' HG3' HD22 ' A' ' 904' ' ' LEU . 0.1 OUTLIER -49.9 -22.23 1.44 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 75.15 110.293 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 812' ' ' LYS . . . . . . . . . . . . . 26.4 mmmt -47.32 -77.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 53.2 109.294 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 9.0 p -118.07 22.96 11.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 73.43 108.288 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.9 mmmm 47.44 70.18 0.44 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 72.44 109.322 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -137.08 147.85 46.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 54.14 109.307 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.626 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.7 tm? -40.31 137.04 1.12 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 64.42 109.275 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.576 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -126.35 -46.69 1.62 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 53.13 109.309 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 818' ' ' CYS . . . . . 0.405 ' HB2' HG11 ' A' ' 833' ' ' VAL . 3.7 p -172.3 -173.16 1.03 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 62.44 108.317 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 84.4 m-85 -131.24 147.86 52.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 73.32 110.991 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.572 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -65.01 -21.92 66.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 71.3 110.397 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -71.57 -6.24 39.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 72.22 109.245 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 822' ' ' ASP . . . . . 0.629 ' HA ' HH21 ' A' ' 824' ' ' ARG . 0.7 OUTLIER -130.77 9.03 4.93 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 44.24 109.294 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 0.944 HG23 ' CG2' ' A' ' 833' ' ' VAL . 0.9 OUTLIER -97.72 123.09 49.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.46 1.1 . . . . 74.41 109.303 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 824' ' ' ARG . . . . . 0.966 ' NH1' HD13 ' A' ' 834' ' ' LEU . 4.5 mtm180 -136.54 125.62 24.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 73.44 110.297 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.625 HG12 ' O ' ' A' ' 830' ' ' HIS . 3.1 m -95.6 153.73 3.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 62.22 109.33 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.845 HG21 ' CE1' ' A' ' 879' ' ' TYR . 6.4 mt -97.47 85.89 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 41.45 109.261 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 18.4 mm-40 65.77 25.64 11.36 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 75.34 110.304 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 828' ' ' GLU . . . . . 0.463 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 18.1 mt-10 63.58 40.55 7.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 73.32 110.31 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 60.5 m -112.39 -37.56 4.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 61.34 108.312 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 0.689 ' HB3' HG13 ' A' ' 886' ' ' VAL . 1.0 OUTLIER -138.14 160.34 39.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 74.44 109.611 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 831' ' ' TYR . . . . . 0.577 ' HA ' HG12 ' A' ' 825' ' ' VAL . 7.4 m-85 -114.31 103.94 11.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.451 1.094 . . . . 71.3 111.029 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 832' ' ' THR . . . . . 0.833 HG23 ' O ' ' A' ' 885' ' ' PRO . 2.9 m -121.1 161.25 22.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 62.23 110.39 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 0.944 ' CG2' HG23 ' A' ' 823' ' ' VAL . 74.7 t -135.44 144.47 33.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 73.44 109.313 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.966 HD13 ' NH1' ' A' ' 824' ' ' ARG . 3.8 mp -107.93 168.42 9.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 64.22 109.267 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 106.73 128.98 6.13 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.516 1.135 . . . . 75.5 111.041 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -58.45 -27.66 64.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 0.746 . . . . 63.43 109.317 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -55.91 -39.82 72.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.13 . . . . 74.31 109.277 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 14.2 t80 -85.95 -14.36 44.91 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 71.11 110.995 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 22.5 mtmt -70.15 -33.03 71.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 74.41 109.315 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -87.69 -7.88 56.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 75.03 110.321 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 3.2 t -78.98 -29.45 43.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 75.2 108.336 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.468 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 1.1 p90 -118.12 -169.96 1.79 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 75.34 111.034 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.52 HG22 ' O ' ' A' ' 863' ' ' PHE . 8.0 m -146.38 158.23 11.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 45.32 109.307 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 7.2 p -124.45 114.18 19.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 75.23 110.002 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 845' ' ' ARG . . . . . 0.7 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 0.5 OUTLIER -94.32 116.36 66.32 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 72.44 110.249 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 67.33 5.94 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.454 1.765 . . . . 72.22 111.022 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 847' ' ' HIS . . . . . . . . . . . . . 32.6 t-80 -134.41 90.94 23.28 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 71.35 109.571 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 168.28 25.13 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.543 1.812 . . . . 72.44 110.98 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 8.6 ptmt -113.32 163.41 18.34 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 71.42 109.301 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 159.03 42.06 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.46 1.768 . . . . 63.34 111.007 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -43.98 119.98 1.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 74.25 109.317 179.927 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 13.7 tm0? -140.13 155.91 46.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 74.53 110.288 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -85.65 111.33 19.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 74.25 110.976 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 1.9 t -164.22 173.59 12.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 74.41 110.007 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 47.1 t -71.36 -68.5 0.44 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 44.33 109.998 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 856' ' ' PHE . . . . . 0.582 ' CE2' ' NE2' ' A' ' 830' ' ' HIS . 6.5 m-30 -87.05 178.13 7.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 71.03 111.021 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -128.75 109.83 11.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 74.12 110.281 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 858' ' ' LYS . . . . . 0.554 ' HD2' HG21 ' A' ' 875' ' ' ILE . 5.9 mtmm -96.5 112.7 24.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 74.3 109.332 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 40.7 mtp180 -104.91 13.29 31.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 65.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 860' ' ' ALA . . . . . 0.7 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -173.01 148.21 1.71 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 54.34 109.304 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -106.41 134.46 49.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 65.32 109.248 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.521 HG21 ' HB3' ' A' ' 885' ' ' PRO . 1.1 pp -105.56 149.39 9.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 72.25 109.289 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 863' ' ' PHE . . . . . 0.57 ' CE1' ' HG3' ' A' ' 845' ' ' ARG . 32.9 m-85 -145.51 177.61 8.73 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 74.32 111.032 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 864' ' ' CYS . . . . . 0.541 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 8.3 t -73.73 143.76 45.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.567 1.167 . . . . 62.55 108.315 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 865' ' ' ALA . . . . . 0.449 ' HB2' ' O ' ' A' ' 842' ' ' PHE . . . -87.63 -20.91 25.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 62.15 109.315 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 3.5 mmp_? -60.54 -177.97 0.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 34.42 110.309 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 21.8 mp0 -44.43 -28.3 0.54 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 61.22 110.313 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 33.5 m-80 -82.65 116.67 22.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 73.13 109.353 179.959 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 8.7 p -111.28 -46.87 3.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 64.04 108.31 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 2.1 t -63.63 -13.42 42.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 44.01 109.981 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 63.7 m170 -84.88 113.57 21.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 74.11 109.545 -179.965 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -96.61 134.5 39.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 74.45 109.296 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.541 ' CZ2' ' SG ' ' A' ' 864' ' ' CYS . 36.6 m0 -88.62 -42.25 12.13 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.968 -1.123 . . . . 74.54 107.968 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -161.44 -137.34 2.18 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.489 1.118 . . . . 75.12 111.035 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.554 HG21 ' HD2' ' A' ' 858' ' ' LYS . 1.4 pp -140.07 171.98 12.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.443 0.731 . . . . 74.14 109.329 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.47 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.6 t60 -109.39 117.55 34.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 71.34 109.621 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.535 ' CG1' HD13 ' A' ' 875' ' ' ILE . 1.2 m -142.84 173.48 6.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 70.51 109.315 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 14.7 tttt -119.74 135.93 54.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 75.2 109.323 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.845 ' CE1' HG21 ' A' ' 826' ' ' ILE . 28.7 t80 -150.69 146.34 26.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.465 1.103 . . . . 73.04 111.0 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 880' ' ' LYS . . . . . 0.556 ' HG2' ' CD1' ' A' ' 879' ' ' TYR . 64.4 mmtt 53.65 46.74 25.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 74.05 109.29 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 881' ' ' THR . . . . . 0.652 HG23 ' O ' ' A' ' 881' ' ' THR . 0.6 OUTLIER 50.89 22.4 1.16 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 71.03 110.388 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 882' ' ' PHE . . . . . 0.547 ' CG ' ' O ' ' A' ' 880' ' ' LYS . 15.6 m-85 -122.1 144.54 48.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 54.05 111.006 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 883' ' ' GLU . . . . . 0.536 ' O ' HG23 ' A' ' 884' ' ' ILE . 7.2 tp10 -106.07 108.95 20.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 74.52 110.305 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.643 ' HB ' HG21 ' A' ' 832' ' ' THR . 1.3 pp -159.06 152.23 18.59 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 71.13 109.303 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 885' ' ' PRO . . . . . 0.833 ' O ' HG23 ' A' ' 832' ' ' THR . 18.3 Cg_endo -75.0 147.66 34.21 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.526 1.803 . . . . 71.32 110.991 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 0.863 ' O ' HD13 ' A' ' 887' ' ' ILE . 5.9 t -100.54 141.95 16.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 71.2 109.324 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.863 HD13 ' O ' ' A' ' 886' ' ' VAL . 2.6 mm -133.97 -179.22 3.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 75.23 109.267 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.709 ' H ' HG22 ' A' ' 887' ' ' ILE . 19.2 pttt -126.46 -172.77 2.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 75.12 109.291 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.444 HG21 ' C ' ' A' ' 907' ' ' LYS . 1.2 tt -85.05 -36.46 11.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 74.44 109.294 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 12.5 pt-20 -90.55 34.74 0.88 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 73.53 110.304 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 891' ' ' SER . . . . . 0.462 ' CB ' HG22 ' A' ' 887' ' ' ILE . 0.9 OUTLIER -104.05 -33.0 8.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 73.22 109.991 179.996 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -146.49 165.03 30.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 73.21 111.001 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.531 HG12 HD23 ' A' ' 904' ' ' LEU . 1.0 OUTLIER -95.09 165.23 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 73.11 109.324 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.825 HG12 ' HD2' ' A' ' 806' ' ' LYS . 0.9 OUTLIER -121.12 108.23 22.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.528 1.143 . . . . 51.41 109.287 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 895' ' ' GLU . . . . . 0.453 ' CG ' ' HB3' ' A' ' 902' ' ' GLN . 23.7 tt0 -111.12 119.59 39.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 64.4 110.27 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.456 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -74.25 140.73 45.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 61.31 109.299 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.08 -5.2 10.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 70.41 109.256 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -95.75 -20.29 18.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 34.31 109.302 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 899' ' ' THR . . . . . 0.621 ' OG1' HG23 ' A' ' 901' ' ' VAL . 2.2 p -126.41 -44.61 1.7 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 72.21 110.393 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.456 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 93.0 16.27 48.48 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.501 1.126 . . . . 64.21 111.003 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 901' ' ' VAL . . . . . 0.621 HG23 ' OG1' ' A' ' 899' ' ' THR . 5.4 t -89.73 116.85 31.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.775 . . . . 73.53 109.333 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 902' ' ' GLN . . . . . 0.453 ' HB3' ' CG ' ' A' ' 895' ' ' GLU . 0.7 OUTLIER -101.48 148.18 25.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 61.44 110.27 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 903' ' ' THR . . . . . 0.417 ' O ' ' HA ' ' A' ' 893' ' ' VAL . 17.3 m -153.82 159.88 42.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 73.54 110.412 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 904' ' ' LEU . . . . . 0.531 HD23 HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -132.02 112.07 12.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 73.4 109.294 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 905' ' ' TYR . . . . . 0.44 ' HE2' HG21 ' A' ' 894' ' ' VAL . 60.3 m-85 -69.19 175.65 3.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 63.11 111.02 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 1.6 p -110.79 -58.62 2.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 74.03 109.982 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 907' ' ' LYS . . . . . 0.444 ' C ' HG21 ' A' ' 889' ' ' ILE . 0.0 OUTLIER -113.15 169.25 9.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 62.24 109.285 -179.942 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 908' ' ' TRP . . . . . 0.577 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 3.3 m-90 -68.07 -10.24 52.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.127 . . . . 74.25 108.003 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 909' ' ' LYS . . . . . 0.422 ' N ' ' HD2' ' A' ' 909' ' ' LYS . 7.3 mmmm -75.7 -37.67 59.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.122 . . . . 64.22 109.323 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -75.66 -2.8 31.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 53.24 109.362 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 911' ' ' PHE . . . . . 0.577 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -63.48 155.49 29.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 60.23 110.96 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 8.1 m-70 -133.0 13.02 4.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 64.2 109.623 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 913' ' ' PHE . . . . . 0.433 ' HD2' ' HH ' ' A' ' 831' ' ' TYR . 91.5 m-85 -80.88 -172.08 3.51 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.542 1.151 . . . . 70.31 110.998 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -139.35 157.69 45.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 64.23 110.343 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 915' ' ' LYS . . . . . 0.463 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 0.4 OUTLIER -75.05 125.52 29.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 72.12 109.325 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.531 HG23 ' HD2' ' A' ' 917' ' ' PRO . 25.7 mt -134.04 140.51 36.46 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 74.21 109.316 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.531 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.01 124.73 8.84 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.498 1.788 . . . . 62.24 110.976 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 0.569 ' CE1' HD21 ' A' ' 834' ' ' LEU . 6.2 t80 -79.46 95.46 5.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.13 . . . . 71.32 110.98 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -75.75 136.67 70.41 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.14 . . . . 73.44 109.3 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 920' ' ' PRO . . . . . 0.501 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.02 -11.58 21.45 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.473 1.775 . . . . 71.32 110.977 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -74.52 -27.22 60.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 51.53 109.315 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 922' ' ' GLU . . . . . 0.813 ' HB2' HD22 ' A' ' 834' ' ' LEU . 1.5 mt-10 -79.89 -52.43 7.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.429 1.081 . . . . 75.42 110.302 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 923' ' ' MET . . . . . 0.489 ' HA ' HD23 ' A' ' 834' ' ' LEU . 18.7 ttm -38.36 -52.87 1.53 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 62.12 111.045 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.0 m -159.59 162.18 35.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 70.35 109.99 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 2.4 tppp? . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 70.45 109.248 -179.969 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 1.3 p30 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.253 -0.647 . . . . 71.22 109.253 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -59.08 138.62 57.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 73.11 110.016 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 17.8 tm0? -99.58 -16.06 18.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.124 . . . . 62.43 110.289 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 21.8 pt-20 -87.75 158.56 18.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 61.02 110.29 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 1.5 mmmp? -118.88 159.5 44.33 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 53.21 109.286 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 178.37 7.35 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.512 1.796 . . . . 51.35 111.027 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 15.3 pttp -113.29 155.42 44.58 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 63.1 109.296 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 138.46 23.14 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.549 1.815 . . . . 74.55 110.986 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.706 HG13 ' HD2' ' A' ' 801' ' ' PRO . 77.8 t -135.44 142.93 43.14 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 31.31 109.301 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 801' ' ' PRO . . . . . 0.706 ' HD2' HG13 ' A' ' 800' ' ' VAL . 18.4 Cg_endo -75.01 -81.9 0.0 OUTLIER 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.509 1.794 . . . . 74.52 110.986 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -162.29 172.07 16.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 71.25 109.293 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 1.4 mtmm -179.15 152.95 0.58 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.547 1.155 . . . . 74.22 109.278 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 804' ' ' GLU . . . . . 0.406 ' CG ' ' N ' ' A' ' 805' ' ' ASN . 17.4 pt-20 -128.11 -53.09 1.3 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 74.35 110.315 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 805' ' ' ASN . . . . . 0.634 ' OD1' ' HB2' ' A' ' 821' ' ' ALA . 3.7 t30 -123.94 147.5 47.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 74.24 109.28 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.765 ' HD2' HG12 ' A' ' 894' ' ' VAL . 12.6 ttpt -133.56 152.82 51.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.105 . . . . 72.23 109.274 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.666 ' HG3' HD23 ' A' ' 816' ' ' LEU . 28.4 ttpt -97.12 160.64 14.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 72.22 109.276 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.825 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.4 mp -127.72 149.67 50.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.095 . . . . 64.53 109.323 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 809' ' ' LEU . . . . . 0.447 HD23 ' C ' ' A' ' 814' ' ' LYS . 5.6 mp -126.74 166.64 17.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.111 . . . . 73.23 109.262 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.5 OUTLIER -104.09 109.9 21.87 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 1.127 . . . . 74.34 108.324 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 811' ' ' ARG . . . . . 0.48 ' HG3' HD22 ' A' ' 904' ' ' LEU . 0.0 OUTLIER -44.41 -26.06 0.31 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.43 1.081 . . . . 71.41 110.26 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 812' ' ' LYS . . . . . 0.526 ' HZ2' ' CD2' ' A' ' 871' ' ' HIS . 0.4 OUTLIER -44.11 -78.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 75.0 109.305 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 44.4 t -115.27 20.54 14.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 50.51 108.28 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.447 ' C ' HD23 ' A' ' 809' ' ' LEU . 5.5 mmmm 48.68 66.14 1.16 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 75.11 109.29 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -134.43 146.3 49.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.548 1.155 . . . . 74.31 109.289 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.672 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.3 tm? -40.32 137.92 0.98 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 63.13 109.282 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.598 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -124.75 -44.54 1.95 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 74.14 109.294 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 6.2 p -172.7 -172.68 0.91 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 71.0 108.28 -179.933 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 819' ' ' TYR . . . . . 0.774 ' O ' HG23 ' A' ' 823' ' ' VAL . 97.4 m-85 -129.77 144.61 51.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 74.34 110.999 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.581 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -65.22 -22.72 66.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 53.25 110.379 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 821' ' ' ALA . . . . . 0.634 ' HB2' ' OD1' ' A' ' 805' ' ' ASN . . . -60.75 -16.81 44.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 72.44 109.257 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 822' ' ' ASP . . . . . 0.412 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 29.2 m-20 -111.1 -29.37 7.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 75.31 109.293 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 1.086 HG22 ' CG1' ' A' ' 833' ' ' VAL . 11.6 t -72.81 108.85 4.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 61.54 109.267 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -125.64 128.87 48.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 73.31 110.296 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.411 ' H ' HG22 ' A' ' 825' ' ' VAL . 5.2 m -75.92 140.46 17.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 54.33 109.282 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.693 HG22 ' O ' ' A' ' 826' ' ' ILE . 2.8 mt -82.42 82.96 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 60.33 109.318 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 10.7 mt-10 55.95 26.75 10.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.142 . . . . 73.41 110.277 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 828' ' ' GLU . . . . . 0.42 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 29.1 mt-10 75.27 50.66 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 74.51 110.334 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 28.1 t -116.99 -42.62 2.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 42.34 108.307 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 0.762 ' HB3' HG13 ' A' ' 886' ' ' VAL . 0.2 OUTLIER -166.88 164.28 16.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 63.45 109.595 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 831' ' ' TYR . . . . . 0.462 ' C ' ' CG2' ' A' ' 832' ' ' THR . 12.8 m-85 -93.77 124.96 38.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 74.15 110.993 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 832' ' ' THR . . . . . 0.462 ' CG2' ' C ' ' A' ' 831' ' ' TYR . 7.2 p -151.32 136.76 17.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 63.32 110.415 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 1.086 ' CG1' HG22 ' A' ' 823' ' ' VAL . 0.8 OUTLIER -103.63 172.55 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 60.04 109.302 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.736 HD13 ' HB2' ' A' ' 922' ' ' GLU . 1.8 mt -122.68 -178.44 3.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 61.32 109.329 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 835' ' ' GLY . . . . . 0.592 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 79.36 134.23 1.04 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.5 1.125 . . . . 64.24 110.969 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 836' ' ' ASP . . . . . 0.408 ' CB ' ' HE3' ' A' ' 839' ' ' LYS . 2.1 m-20 -71.3 -11.96 61.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 0.784 . . . . 73.14 109.284 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -48.45 -39.76 23.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 72.34 109.31 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 838' ' ' PHE . . . . . 0.595 ' CD1' ' C ' ' A' ' 838' ' ' PHE . 0.8 OUTLIER -86.46 -23.81 25.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 65.52 110.967 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 839' ' ' LYS . . . . . 0.595 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 3.8 mtmp? -61.58 -17.86 56.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 73.21 109.316 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.6 pt-20 -100.59 -7.77 23.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 54.43 110.282 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 841' ' ' CYS . . . . . 0.431 ' O ' ' HB3' ' A' ' 865' ' ' ALA . 5.6 m -93.18 -15.75 25.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 61.54 108.312 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.595 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.3 OUTLIER -122.92 -170.37 2.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 75.21 111.023 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.498 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 2.8 m -147.43 166.02 5.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 65.23 109.295 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.9 p -144.21 138.71 28.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 73.34 109.964 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 14.9 mmm-85 -121.43 125.96 26.67 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.437 1.086 . . . . 73.55 110.305 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 113.98 3.92 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.488 1.783 . . . . 71.04 110.986 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 847' ' ' HIS . . . . . 0.541 ' CG ' ' O ' ' A' ' 847' ' ' HIS . 13.5 p80 -175.41 91.34 0.29 Allowed Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 73.13 109.593 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 166.95 28.1 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.492 1.785 . . . . 74.22 110.975 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 849' ' ' LYS . . . . . 0.468 ' CG ' ' HD2' ' A' ' 850' ' ' PRO . 24.0 ttmt -127.58 142.15 43.2 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 74.12 109.299 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 850' ' ' PRO . . . . . 0.468 ' HD2' ' CG ' ' A' ' 849' ' ' LYS . 18.4 Cg_endo -74.96 -45.3 0.29 Allowed 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.454 1.765 . . . . 72.31 111.005 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 22.0 mtmm -60.74 128.75 38.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 75.52 109.255 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 11.8 tp60 -135.24 129.91 34.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 50.33 110.304 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 853' ' ' PHE . . . . . 0.413 ' O ' ' N ' ' A' ' 855' ' ' SER . 19.1 m-85 -140.62 -177.29 4.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 63.21 111.022 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 1.4 m -44.01 97.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 73.12 109.976 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 855' ' ' SER . . . . . 0.413 ' N ' ' O ' ' A' ' 853' ' ' PHE . 56.8 p -176.24 -177.07 0.84 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.103 . . . . 74.44 109.986 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -85.71 -174.95 5.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 72.13 111.01 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 10.4 mt-10 -90.04 104.18 16.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 61.42 110.312 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 858' ' ' LYS . . . . . 0.601 ' HB3' HG12 ' A' ' 877' ' ' VAL . 10.0 pttp -111.15 133.25 53.66 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 63.51 109.311 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 6.9 tpp85 -132.32 14.9 4.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 75.33 110.27 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 860' ' ' ALA . . . . . 0.571 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -176.49 164.45 2.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 73.42 109.334 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 861' ' ' LYS . . . . . 0.486 ' HG3' HG22 ' A' ' 875' ' ' ILE . 3.2 mptt -109.87 170.0 8.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 64.2 109.331 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.488 HG23 ' N ' ' A' ' 876' ' ' HIS . 0.9 OUTLIER -142.89 145.82 22.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 51.43 109.308 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 863' ' ' PHE . . . . . 0.468 ' HB2' ' CG2' ' A' ' 843' ' ' VAL . 19.8 m-85 -145.84 167.94 22.02 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 72.14 110.967 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 864' ' ' CYS . . . . . 0.554 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 5.8 t -66.94 139.83 57.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 64.21 108.282 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 865' ' ' ALA . . . . . 0.449 ' HB2' ' C ' ' A' ' 842' ' ' PHE . . . -87.15 -15.62 37.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 54.13 109.302 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 12.8 mmm180 -57.28 -175.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 73.02 110.334 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 16.7 tp60 -54.19 -24.41 18.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 74.31 110.323 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 9.6 m120 -96.03 104.72 16.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 73.12 109.288 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 1.9 t -107.84 -21.85 12.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 33.34 108.325 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 9.3 t -68.27 -8.67 41.44 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.485 1.116 . . . . 64.42 109.992 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 871' ' ' HIS . . . . . 0.526 ' CD2' ' HZ2' ' A' ' 812' ' ' LYS . 43.6 t60 -91.78 134.88 34.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 72.11 109.586 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 872' ' ' ASP . . . . . 0.413 ' OD2' ' N ' ' A' ' 872' ' ' ASP . 0.5 OUTLIER -103.93 111.47 24.02 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 74.34 109.266 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.554 ' CZ2' ' SG ' ' A' ' 864' ' ' CYS . 13.2 m0 -68.6 -67.24 0.48 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 74.44 108.033 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -146.47 -130.42 2.12 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.5 1.125 . . . . 31.31 111.038 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.746 HD13 HG13 ' A' ' 877' ' ' VAL . 1.9 pp -147.82 154.69 10.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 0.763 . . . . 74.42 109.326 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.571 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.7 t60 -91.35 115.97 28.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 74.33 109.629 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.746 HG13 HD13 ' A' ' 875' ' ' ILE . 26.5 m -121.88 155.89 26.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 73.23 109.316 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 878' ' ' LYS . . . . . 0.466 ' HD2' ' CB ' ' A' ' 883' ' ' GLU . 8.1 tttm -156.01 144.96 20.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 74.24 109.319 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.647 ' OH ' HD11 ' A' ' 884' ' ' ILE . 0.5 OUTLIER -145.65 164.61 31.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 75.42 111.0 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 880' ' ' LYS . . . . . 0.429 ' O ' ' C ' ' A' ' 881' ' ' THR . 2.0 mptm? -39.17 -63.01 0.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 73.13 109.27 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 881' ' ' THR . . . . . 0.501 ' HB ' ' CE2' ' A' ' 879' ' ' TYR . 1.3 m -36.66 -74.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 74.44 110.388 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 882' ' ' PHE . . . . . 0.463 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 26.1 m-85 -143.58 173.21 11.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 73.35 110.975 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 883' ' ' GLU . . . . . 0.505 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 5.9 pt-20 -128.91 109.7 11.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 40.13 110.265 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.676 HD12 ' N ' ' A' ' 884' ' ' ILE . 0.3 OUTLIER -159.35 160.6 28.29 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 74.34 109.303 179.937 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 134.81 18.15 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.528 1.804 . . . . 74.41 110.984 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 0.762 HG13 ' HB3' ' A' ' 830' ' ' HIS . 84.7 t -111.83 109.32 28.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 74.12 109.295 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.717 HG22 ' H ' ' A' ' 888' ' ' LYS . 1.5 mt -104.84 -176.31 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 71.45 109.326 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.717 ' H ' HG22 ' A' ' 887' ' ' ILE . 8.0 ptpt -106.53 -177.89 3.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 64.41 109.255 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.514 HG21 ' C ' ' A' ' 907' ' ' LYS . 11.6 tt -87.78 -28.55 5.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.527 1.142 . . . . 75.41 109.279 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 890' ' ' GLU . . . . . 0.436 ' HG3' ' CD ' ' A' ' 888' ' ' LYS . 6.7 pt-20 -90.74 32.94 0.94 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 54.31 110.287 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 891' ' ' SER . . . . . 0.422 ' OG ' HG22 ' A' ' 887' ' ' ILE . 1.9 m -102.78 -24.0 13.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 63.23 110.001 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.4 p90 -157.94 169.93 23.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 75.34 111.023 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.669 HG12 ' HB3' ' A' ' 904' ' ' LEU . 1.2 m -95.89 166.59 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 65.32 109.264 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.825 HG13 ' HG ' ' A' ' 808' ' ' LEU . 1.3 t -126.06 110.79 24.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 73.21 109.31 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 895' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 807' ' ' LYS . 15.4 tt0 -114.2 121.71 44.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 63.41 110.284 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -69.96 143.55 52.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 74.3 109.27 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -87.85 -8.14 10.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 52.13 109.301 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -100.75 -14.69 17.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 61.21 109.303 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 13.4 p -126.45 -47.5 1.58 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 72.44 110.388 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.454 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 90.6 13.56 59.51 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.455 1.097 . . . . 74.02 111.016 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 20.3 t -84.32 108.33 16.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.486 0.756 . . . . 74.43 109.316 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 27.1 pt20 -91.85 137.0 32.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 74.05 110.327 -179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 21.6 m -140.32 154.28 46.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 64.25 110.41 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 904' ' ' LEU . . . . . 0.669 ' HB3' HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -133.59 113.49 12.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 61.51 109.274 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 90.6 m-85 -82.18 -170.42 2.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 72.33 110.964 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 77.8 p -122.81 -52.24 1.9 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.515 1.134 . . . . 75.24 109.984 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 907' ' ' LYS . . . . . 0.514 ' C ' HG21 ' A' ' 889' ' ' ILE . 0.1 OUTLIER -121.5 161.68 21.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.168 . . . . 73.45 109.315 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 908' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -71.53 -20.72 62.0 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.955 -1.128 . . . . 73.24 107.955 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 909' ' ' LYS . . . . . 0.468 ' HG3' ' CG ' ' A' ' 907' ' ' LYS . 5.4 mtpt -48.04 -26.86 1.98 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 71.31 109.284 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -90.7 37.86 0.93 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 51.55 109.304 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 911' ' ' PHE . . . . . 0.593 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 23.3 p90 -74.72 132.24 41.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.11 . . . . 74.15 110.991 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 33.6 m80 -125.69 3.43 7.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 71.41 109.592 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 913' ' ' PHE . . . . . 0.443 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 0.5 OUTLIER -81.34 -165.61 0.98 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 63.44 110.984 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 -133.82 149.68 51.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.102 . . . . 72.51 110.309 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 915' ' ' LYS . . . . . 0.42 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 4.9 ptpp? -64.48 124.06 20.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 63.4 109.273 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.65 HG23 ' HD2' ' A' ' 917' ' ' PRO . 36.2 mt -133.08 141.29 40.31 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 72.1 109.316 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.65 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.4 Cg_endo -74.98 141.1 26.29 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.494 1.786 . . . . 74.05 111.007 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 0.687 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 26.3 t80 -85.6 111.8 20.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.455 1.097 . . . . 73.41 110.972 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -83.32 125.21 74.83 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.488 1.118 . . . . 70.14 109.26 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 920' ' ' PRO . . . . . 0.463 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -75.03 -12.05 21.44 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.498 1.789 . . . . 71.42 110.997 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -72.49 -26.3 61.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.09 . . . . 65.41 109.322 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 922' ' ' GLU . . . . . 0.736 ' HB2' HD13 ' A' ' 834' ' ' LEU . 0.7 OUTLIER -81.8 -50.95 8.64 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 73.23 110.325 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 923' ' ' MET . . . . . . . . . . . . . 25.4 ttm -38.73 -55.57 1.46 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.56 1.162 . . . . 75.31 111.008 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 5.0 p -84.18 172.16 12.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 55.51 109.933 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 28.9 ttmt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 74.51 109.333 -179.997 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.338 -0.616 . . . . 73.41 109.338 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 34.3 t -122.35 164.11 18.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.143 . . . . 75.43 109.981 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 20.9 tt0 -123.24 27.68 7.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 73.52 110.293 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 7.6 pt-20 -72.74 135.15 45.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 74.0 110.312 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 12.6 mmtp -123.13 159.4 54.42 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 75.21 109.281 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 179.87 5.66 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.511 1.795 . . . . 65.24 110.976 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 3.3 ptpt -103.26 158.31 32.05 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.093 . . . . 75.04 109.316 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -178.48 4.2 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.498 1.788 . . . . 70.24 110.972 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.689 HG23 ' HD2' ' A' ' 801' ' ' PRO . 2.5 p -85.66 142.86 37.51 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 42.21 109.327 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 801' ' ' PRO . . . . . 0.689 ' HD2' HG23 ' A' ' 800' ' ' VAL . 18.4 Cg_endo -74.97 -74.66 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.457 1.767 . . . . 73.24 110.994 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -155.76 -174.25 4.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.14 . . . . 71.44 109.255 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 803' ' ' LYS . . . . . 0.456 ' CE ' ' HB3' ' A' ' 898' ' ' ALA . 1.4 mtpp 173.44 -178.7 0.08 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 64.42 109.304 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 2.9 pt-20 -110.9 -50.43 2.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.112 . . . . 72.13 110.317 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 805' ' ' ASN . . . . . . . . . . . . . 4.6 t30 -123.9 148.65 46.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 50.45 109.27 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.825 ' HD2' HG12 ' A' ' 894' ' ' VAL . 15.2 ttpt -141.81 152.83 44.07 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.508 1.13 . . . . 75.24 109.289 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.542 ' HG3' HD23 ' A' ' 816' ' ' LEU . 18.7 ttpt -96.56 149.46 21.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 40.04 109.309 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.67 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.5 mp -123.86 143.11 50.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 74.23 109.279 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 6.5 mp -121.61 170.67 9.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 72.02 109.292 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.455 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.8 t -104.66 112.69 25.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 55.23 108.302 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 811' ' ' ARG . . . . . 0.546 ' HB2' HD23 ' A' ' 904' ' ' LEU . 0.1 OUTLIER -48.22 -23.35 0.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 73.03 110.313 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 812' ' ' LYS . . . . . 0.603 ' HG3' ' CD2' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -45.78 -77.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 75.14 109.352 179.948 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 4.0 t -119.16 22.2 11.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 64.3 108.267 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.3 mmmm 50.03 69.58 0.6 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 74.13 109.305 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 815' ' ' ALA . . . . . 0.401 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -136.82 144.6 43.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 64.54 109.312 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.719 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.5 tm? -39.88 137.46 0.93 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 61.43 109.345 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.56 ' N ' HD13 ' A' ' 816' ' ' LEU . . . -124.92 -48.9 1.74 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.503 1.127 . . . . 72.25 109.284 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.8 p -167.67 -173.33 2.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 41.44 108.288 -179.945 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 81.5 m-85 -131.32 146.87 52.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 71.32 110.989 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.741 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -63.79 -23.95 67.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 74.24 110.396 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -76.05 -7.69 55.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.426 1.079 . . . . 54.42 109.268 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 822' ' ' ASP . . . . . 0.4 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 2.1 t0 -122.32 -2.53 9.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 70.32 109.299 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 0.668 HG23 HG23 ' A' ' 833' ' ' VAL . 0.5 OUTLIER -93.81 126.68 46.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 72.01 109.282 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 824' ' ' ARG . . . . . 0.533 HH11 HD13 ' A' ' 834' ' ' LEU . 9.8 mtt180 -142.82 119.93 11.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 72.15 110.266 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.553 HG21 ' HA ' ' A' ' 828' ' ' GLU . 10.0 p -80.16 156.22 4.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 62.44 109.278 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.547 HG21 ' CE2' ' A' ' 879' ' ' TYR . 7.1 mt -103.96 80.33 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 51.42 109.313 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 62.29 47.7 5.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 73.12 110.329 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 828' ' ' GLU . . . . . 0.553 ' HA ' HG21 ' A' ' 825' ' ' VAL . 9.4 mt-10 49.09 34.77 6.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 61.15 110.296 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 829' ' ' CYS . . . . . 0.544 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 61.2 m -102.18 -42.56 6.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 71.23 108.32 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 0.544 ' CG ' ' O ' ' A' ' 829' ' ' CYS . 17.9 m170 -165.88 137.05 3.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 54.52 109.585 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 831' ' ' TYR . . . . . 0.484 ' CD1' ' HB ' ' A' ' 825' ' ' VAL . 23.1 m-85 -85.71 130.67 34.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 65.05 111.021 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 832' ' ' THR . . . . . 0.692 HG21 HD13 ' A' ' 884' ' ' ILE . 7.2 p -130.25 167.05 19.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.089 . . . . 73.33 110.39 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 0.668 HG23 HG23 ' A' ' 823' ' ' VAL . 9.1 t -131.88 143.31 40.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 71.51 109.285 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.726 HD22 ' HB2' ' A' ' 922' ' ' GLU . 3.2 mp -110.72 -179.71 3.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 63.53 109.317 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 98.23 113.93 3.31 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.517 1.136 . . . . 54.4 111.016 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -64.7 -15.66 61.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 0.776 . . . . 74.44 109.267 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -59.51 -42.07 91.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 72.01 109.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 838' ' ' PHE . . . . . 0.488 ' N ' ' CD1' ' A' ' 838' ' ' PHE . 2.3 m-30 -86.4 -11.8 50.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 75.44 111.0 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 839' ' ' LYS . . . . . 0.517 ' O ' ' CD1' ' A' ' 842' ' ' PHE . 52.2 mttt -66.02 -29.14 69.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 63.1 109.298 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -90.77 -14.05 32.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 75.01 110.33 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 841' ' ' CYS . . . . . 0.502 ' O ' ' HB3' ' A' ' 865' ' ' ALA . 35.9 m -73.77 -22.04 59.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 24.35 108.291 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.517 ' CD1' ' O ' ' A' ' 839' ' ' LYS . 1.6 p90 -118.16 -169.85 1.77 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 65.35 111.015 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.479 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 2.7 m -149.64 164.73 3.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 55.44 109.302 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.4 t -139.72 127.7 22.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 21.11 110.015 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 4.7 mmt180 -104.87 154.85 38.32 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 75.33 110.27 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 150.63 38.38 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.516 1.798 . . . . 74.25 111.013 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 847' ' ' HIS . . . . . 0.517 ' CG ' ' HD2' ' A' ' 848' ' ' PRO . 0.6 OUTLIER -172.96 148.53 1.68 Allowed Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 72.4 109.61 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 848' ' ' PRO . . . . . 0.517 ' HD2' ' CG ' ' A' ' 847' ' ' HIS . 18.6 Cg_endo -74.98 -164.36 0.23 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.565 1.824 . . . . 74.44 111.033 179.94 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 849' ' ' LYS . . . . . 0.416 ' HA ' ' HD3' ' A' ' 850' ' ' PRO . 18.0 tttt -90.82 138.13 26.5 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 52.41 109.298 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 850' ' ' PRO . . . . . 0.416 ' HD3' ' HA ' ' A' ' 849' ' ' LYS . 18.3 Cg_endo -75.06 -89.64 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.454 1.765 . . . . 74.13 110.991 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 851' ' ' LYS . . . . . 0.426 ' HA ' ' CE ' ' A' ' 851' ' ' LYS . 0.0 OUTLIER -136.42 173.76 11.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 71.13 109.304 179.979 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 47.9 tp60 -111.69 108.44 17.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 75.4 110.261 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 25.6 m-85 -139.52 167.78 21.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 74.12 111.018 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 23.4 m -54.26 -49.23 70.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.115 . . . . 71.1 110.007 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 3.4 m -61.36 -176.05 0.06 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 74.11 110.025 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 9.4 m-30 -83.6 152.36 24.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.545 1.153 . . . . 71.41 110.98 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -128.49 112.35 14.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 65.12 110.246 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 858' ' ' LYS . . . . . 0.712 ' H ' ' HZ3' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -66.65 146.12 54.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 71.5 109.297 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 36.9 mtp180 -123.76 18.98 9.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.15 . . . . 64.11 110.225 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 860' ' ' ALA . . . . . 0.518 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -168.34 136.77 2.26 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.109 . . . . 75.33 109.287 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 8.9 mptt -96.67 110.12 22.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 63.41 109.287 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.507 HD11 ' HB2' ' A' ' 873' ' ' TRP . 1.2 pp -89.49 135.82 25.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 73.05 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 78.5 m-85 -127.99 175.62 8.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 74.25 111.022 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 14.0 p -76.25 141.08 41.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 70.32 108.328 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 865' ' ' ALA . . . . . 0.502 ' HB3' ' O ' ' A' ' 841' ' ' CYS . . . -81.02 -15.42 56.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 65.11 109.336 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 19.1 mmm180 -54.0 -175.28 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 65.11 110.279 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 47.1 mt-30 -59.33 -60.29 4.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 71.01 110.279 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 6.2 t-20 -46.18 134.77 8.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.122 . . . . 74.22 109.306 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 51.2 m -108.25 -20.93 12.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 74.45 108.299 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 1.9 p -91.3 24.66 2.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.122 . . . . 63.21 109.991 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 871' ' ' HIS . . . . . 0.647 ' CE1' ' HE1' ' A' ' 873' ' ' TRP . 1.3 t-160 -121.44 104.36 9.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 71.41 109.608 179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -101.67 154.49 18.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 74.12 109.251 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.647 ' HE1' ' CE1' ' A' ' 871' ' ' HIS . 26.6 m0 -99.85 -53.81 3.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 72.54 108.016 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -162.09 -137.27 2.16 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.458 1.099 . . . . 63.3 111.023 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.51 HD13 ' CG1' ' A' ' 877' ' ' VAL . 1.8 pp -142.74 163.41 17.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.491 0.759 . . . . 73.51 109.323 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.518 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 2.2 t60 -103.78 117.85 35.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 71.35 109.583 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.51 ' CG1' HD13 ' A' ' 875' ' ' ILE . 1.2 m -121.2 -175.99 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 55.33 109.294 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 878' ' ' LYS . . . . . 0.424 ' N ' HG23 ' A' ' 877' ' ' VAL . 50.5 tttp -137.84 146.81 43.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 74.25 109.31 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.547 ' CE2' HG21 ' A' ' 826' ' ' ILE . 5.8 t80 -132.82 149.93 52.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 74.12 110.969 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 25.7 mmtm -42.1 -29.7 0.25 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 73.21 109.254 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 881' ' ' THR . . . . . 0.405 ' N ' ' C ' ' A' ' 879' ' ' TYR . 19.9 m -75.0 -74.96 0.18 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 64.43 110.42 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 882' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -148.29 173.6 12.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 73.15 111.05 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 883' ' ' GLU . . . . . 0.438 ' O ' HG23 ' A' ' 884' ' ' ILE . 6.3 pt-20 -100.7 117.1 34.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 71.32 110.317 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.809 HG23 ' HE2' ' A' ' 923' ' ' MET . 1.4 pp -155.16 157.03 31.73 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 63.11 109.271 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 134.89 18.36 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.539 1.81 . . . . 60.33 111.003 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 0.454 HG12 HG22 ' A' ' 877' ' ' VAL . 0.2 OUTLIER -110.16 141.68 24.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.412 1.07 . . . . 74.31 109.278 -179.954 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.7 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.2 mt -125.28 179.76 2.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 74.45 109.31 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.7 ' H ' HG22 ' A' ' 887' ' ' ILE . 49.8 mtmt -98.69 -176.1 3.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 73.01 109.303 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.522 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 3.7 tp -90.22 -35.49 7.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 72.34 109.335 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 2.0 pp20? -98.83 15.45 25.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 70.03 110.322 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 891' ' ' SER . . . . . 0.516 ' CB ' HG22 ' A' ' 887' ' ' ILE . 2.8 t -75.87 -37.68 58.68 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 32.05 110.022 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.4 p90 -131.04 163.86 26.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 72.12 111.05 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.723 HG12 HD23 ' A' ' 904' ' ' LEU . 1.4 m -95.11 169.29 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 73.33 109.348 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.825 HG12 ' HD2' ' A' ' 806' ' ' LYS . 0.5 OUTLIER -126.32 105.98 15.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.519 1.137 . . . . 72.34 109.339 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 895' ' ' GLU . . . . . 0.434 ' N ' ' O ' ' A' ' 807' ' ' LYS . 11.2 tt0 -110.08 118.94 37.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 64.14 110.306 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.608 ' OD1' HG21 ' A' ' 800' ' ' VAL . 2.2 m-20 -69.92 142.98 52.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 72.32 109.317 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -87.65 -6.45 10.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 53.15 109.301 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 898' ' ' ALA . . . . . 0.456 ' HB3' ' CE ' ' A' ' 803' ' ' LYS . . . -102.45 -13.36 17.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 53.41 109.277 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 9.9 p -129.23 -47.95 1.2 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 65.45 110.407 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.451 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 90.72 18.23 48.84 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.537 1.148 . . . . 21.0 110.99 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 25.0 t -87.95 109.54 19.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 0.772 . . . . 73.51 109.337 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -92.1 143.19 26.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 75.32 110.261 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 68.2 m -153.78 152.04 30.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 71.02 110.375 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 904' ' ' LEU . . . . . 0.723 HD23 HG12 ' A' ' 893' ' ' VAL . 0.2 OUTLIER -125.64 119.41 27.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 75.11 109.308 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 10.5 m-30 -74.14 -170.25 0.92 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 74.25 110.991 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 37.6 m -128.36 -44.43 1.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 75.35 110.051 179.94 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 2.5 tppt? -132.13 155.63 47.82 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.14 . . . . 75.43 109.304 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 908' ' ' TRP . . . . . 0.522 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 1.3 m-90 -64.75 -23.4 67.23 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.979 -1.119 . . . . 73.4 107.979 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 16.7 pttp -44.14 -27.4 0.39 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.534 1.146 . . . . 74.15 109.279 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 910' ' ' ASP . . . . . 0.415 ' N ' ' C ' ' A' ' 908' ' ' TRP . 46.9 m-20 -97.97 44.54 1.04 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 54.13 109.301 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 911' ' ' PHE . . . . . 0.461 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 50.7 p90 -77.84 130.55 36.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 61.45 110.954 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 912' ' ' HIS . . . . . 0.455 ' CG ' ' O ' ' A' ' 912' ' ' HIS . 71.7 t60 -116.59 21.18 13.64 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.423 1.077 . . . . 62.34 109.583 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 23.3 m-85 -123.32 -171.46 2.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 73.51 111.011 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 8.7 pt-20 -132.05 149.26 52.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 71.23 110.278 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 915' ' ' LYS . . . . . 0.503 ' HA ' HG13 ' A' ' 825' ' ' VAL . 0.7 OUTLIER -65.67 119.68 11.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 71.31 109.294 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.709 HG23 ' HD2' ' A' ' 917' ' ' PRO . 21.5 mt -122.38 142.36 36.91 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 74.2 109.316 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.709 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -74.98 115.85 4.41 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.537 1.809 . . . . 64.04 111.001 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 918' ' ' PHE . . . . . . . . . . . . . 5.3 t80 -50.21 116.09 1.71 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 64.32 110.965 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -88.08 125.95 62.54 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 74.04 109.256 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -14.68 21.05 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.448 1.762 . . . . 62.32 110.952 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -70.63 -27.2 63.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 73.41 109.274 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 922' ' ' GLU . . . . . 0.726 ' HB2' HD22 ' A' ' 834' ' ' LEU . 1.4 mt-10 -96.63 -21.43 17.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 72.51 110.319 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 923' ' ' MET . . . . . 0.809 ' HE2' HG23 ' A' ' 884' ' ' ILE . 2.3 ttt -69.38 -45.14 70.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 74.14 111.006 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 16.5 m -98.09 172.22 7.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 74.12 110.02 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 30.6 ttmt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 70.54 109.279 -179.982 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.314 -0.624 . . . . 41.43 109.314 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 10.7 m -157.55 163.05 38.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 40.54 109.977 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -111.68 2.7 17.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 65.33 110.296 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 5.4 tp10 -62.51 111.22 1.95 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.421 1.075 . . . . 72.31 110.332 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 12.5 mmtm -82.56 154.71 68.72 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 71.22 109.297 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 179.91 5.63 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.482 1.78 . . . . 72.33 110.982 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 1.7 ptmm? -111.73 155.91 42.37 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 73.33 109.346 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 142.82 28.35 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.499 1.789 . . . . 61.55 110.991 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.888 HG22 ' HD2' ' A' ' 801' ' ' PRO . 0.3 OUTLIER -134.07 147.81 65.48 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 63.44 109.249 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 801' ' ' PRO . . . . . 0.888 ' HD2' HG22 ' A' ' 800' ' ' VAL . 18.3 Cg_endo -75.05 -78.32 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.545 1.813 . . . . 74.34 111.019 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -137.54 -175.16 3.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 71.21 109.314 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 803' ' ' LYS . . . . . 0.418 ' NZ ' ' HE2' ' A' ' 806' ' ' LYS . 3.2 ptmm? -167.51 174.39 7.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 74.53 109.337 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 6.6 pt-20 -136.2 -55.88 0.76 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 74.32 110.282 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 805' ' ' ASN . . . . . 0.428 HD22 ' HD2' ' A' ' 819' ' ' TYR . 1.9 t30 -125.95 147.79 49.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 62.41 109.276 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.775 ' HD2' HG12 ' A' ' 894' ' ' VAL . 9.7 ttpt -134.38 152.64 51.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 73.32 109.322 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.635 ' HD3' HD23 ' A' ' 816' ' ' LEU . 25.9 ttmt -96.83 161.6 13.78 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.095 . . . . 72.34 109.294 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.704 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.1 mp -124.94 158.05 34.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 64.04 109.244 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 809' ' ' LEU . . . . . 0.652 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.4 mp -134.33 166.52 22.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 64.35 109.224 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.45 ' O ' ' N ' ' A' ' 812' ' ' LYS . 3.4 t -104.43 105.73 15.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 61.54 108.258 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 811' ' ' ARG . . . . . 0.537 ' HD2' HD22 ' A' ' 904' ' ' LEU . 67.1 ttt180 -39.12 -29.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.452 1.095 . . . . 72.2 110.297 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 812' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 810' ' ' CYS . 0.2 OUTLIER -41.38 -78.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 72.04 109.322 179.955 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 96.0 m -117.2 19.81 13.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 53.4 108.307 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.652 ' C ' HD23 ' A' ' 809' ' ' LEU . 0.0 OUTLIER 50.8 65.25 1.53 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 63.44 109.332 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -128.55 146.45 50.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 72.44 109.237 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.726 ' C ' HD13 ' A' ' 816' ' ' LEU . 0.4 OUTLIER -39.88 134.71 1.4 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 70.14 109.337 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.595 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -117.36 -48.67 2.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 64.0 109.349 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 818' ' ' CYS . . . . . 0.798 ' SG ' HG11 ' A' ' 833' ' ' VAL . 0.6 OUTLIER -176.13 -167.57 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 75.2 108.255 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 819' ' ' TYR . . . . . 0.507 ' CZ ' ' HE2' ' A' ' 807' ' ' LYS . 37.7 m-85 -125.49 153.52 43.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.411 1.07 . . . . 64.32 111.039 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.745 HG22 ' H ' ' A' ' 806' ' ' LYS . 5.0 t -75.49 -18.73 59.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 45.22 110.369 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -77.38 -0.73 26.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 64.14 109.296 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -125.01 2.11 8.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 72.53 109.296 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 0.735 HG12 ' O ' ' A' ' 820' ' ' THR . 2.7 p -87.34 129.95 37.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 65.35 109.261 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 824' ' ' ARG . . . . . 0.497 ' CD ' ' O ' ' A' ' 823' ' ' VAL . 3.5 mmm180 -148.37 118.26 7.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 74.41 110.309 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.631 HG23 ' HA ' ' A' ' 915' ' ' LYS . 4.1 m -78.85 155.58 4.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 75.52 109.27 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.634 HG22 ' O ' ' A' ' 826' ' ' ILE . 4.9 mt -94.82 82.84 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 72.43 109.272 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 41.5 mm-40 52.29 36.07 18.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 64.25 110.322 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 828' ' ' GLU . . . . . 0.46 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 11.3 mt-10 67.09 45.66 1.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 54.51 110.312 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 829' ' ' CYS . . . . . 0.402 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 81.6 m -114.09 -39.67 3.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 64.51 108.331 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 0.462 ' HB3' HG23 ' A' ' 886' ' ' VAL . 30.8 m-70 -157.72 158.42 35.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 74.14 109.556 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 831' ' ' TYR . . . . . 0.514 ' HA ' HG12 ' A' ' 825' ' ' VAL . 0.1 OUTLIER -108.34 99.13 8.57 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 70.3 110.989 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 832' ' ' THR . . . . . 0.802 HG23 ' O ' ' A' ' 885' ' ' PRO . 2.6 m -114.74 -172.56 2.14 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 64.13 110.391 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 0.798 HG11 ' SG ' ' A' ' 818' ' ' CYS . 3.5 t -138.86 168.35 19.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 63.34 109.282 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.631 HD21 ' CZ ' ' A' ' 918' ' ' PHE . 6.1 mt -128.46 169.18 14.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 62.12 109.279 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 835' ' ' GLY . . . . . 0.597 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 95.48 132.89 7.15 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.475 1.109 . . . . 72.44 111.016 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 16.0 p-10 -65.31 -11.93 46.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 0.759 . . . . 73.1 109.305 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -52.4 -39.38 60.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 71.42 109.288 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 838' ' ' PHE . . . . . 0.597 ' CD1' ' C ' ' A' ' 838' ' ' PHE . 0.6 OUTLIER -85.77 -23.78 27.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 75.14 111.031 179.967 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 3.9 mtmp? -61.3 -24.39 66.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 73.41 109.31 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 18.5 pt-20 -100.93 -10.88 20.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 75.51 110.241 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 89.2 m -84.16 -32.55 24.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 74.31 108.297 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.549 ' CZ ' ' HG3' ' A' ' 885' ' ' PRO . 0.1 OUTLIER -121.69 -171.46 2.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 44.31 110.975 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.755 HG22 ' O ' ' A' ' 863' ' ' PHE . 5.5 m -148.24 163.87 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 64.51 109.328 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 7.3 p -137.52 127.65 26.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 70.15 110.007 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 845' ' ' ARG . . . . . 0.411 ' O ' ' HA ' ' A' ' 860' ' ' ALA . 5.3 mmm-85 -123.82 148.99 58.24 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 72.05 110.293 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 846' ' ' PRO . . . . . 0.487 ' O ' ' CB ' ' A' ' 847' ' ' HIS . 18.4 Cg_endo -74.98 -162.43 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.508 1.794 . . . . 74.14 111.033 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 847' ' ' HIS . . . . . 0.487 ' CB ' ' O ' ' A' ' 846' ' ' PRO . 0.9 OUTLIER 87.15 90.32 0.04 OUTLIER Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 72.21 109.608 -179.981 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 134.56 17.95 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.46 1.768 . . . . 72.45 110.978 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 849' ' ' LYS . . . . . 0.654 ' H ' ' NZ ' ' A' ' 861' ' ' LYS . 5.4 tppt? -140.96 108.36 6.37 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 72.43 109.301 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 145.51 31.39 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.54 1.811 . . . . 63.33 110.997 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 13.3 ptmt -120.07 -174.48 2.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 60.31 109.291 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 96.6 mt-30 -42.96 -75.28 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 73.14 110.342 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 52.0 p90 -129.49 151.9 49.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 71.43 111.019 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 3.8 m -174.28 116.6 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 64.42 110.044 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 49.5 m -53.71 -58.98 5.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 72.4 110.001 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -86.46 -178.68 6.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 74.1 110.995 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -134.11 95.35 3.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.086 . . . . 74.54 110.31 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 858' ' ' LYS . . . . . 0.555 ' CB ' HG12 ' A' ' 877' ' ' VAL . 0.0 OUTLIER -59.89 156.94 13.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 73.22 109.333 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 31.9 ttp85 -130.89 6.72 4.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 71.41 110.315 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 860' ' ' ALA . . . . . 0.48 ' O ' ' CB ' ' A' ' 876' ' ' HIS . . . -173.83 117.59 0.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 71.5 109.314 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 861' ' ' LYS . . . . . 0.654 ' NZ ' ' H ' ' A' ' 849' ' ' LYS . 12.4 mptt -67.32 165.69 15.86 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.508 1.13 . . . . 62.44 109.288 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.521 HG23 ' C ' ' A' ' 875' ' ' ILE . 1.2 pp -127.11 148.22 31.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 71.01 109.295 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 863' ' ' PHE . . . . . 0.755 ' O ' HG22 ' A' ' 843' ' ' VAL . 26.7 m-85 -149.12 153.73 38.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 75.31 111.029 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 864' ' ' CYS . . . . . 0.458 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 3.4 t -61.88 128.35 35.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 64.25 108.329 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 865' ' ' ALA . . . . . 0.493 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -68.61 -23.51 64.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 64.11 109.241 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 16.9 mmm180 -52.08 -178.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 63.34 110.283 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 16.5 tm0? -39.75 -44.23 1.53 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.5 1.125 . . . . 72.54 110.332 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 868' ' ' ASN . . . . . 0.406 ' HB3' ' ND1' ' A' ' 871' ' ' HIS . 69.4 m-80 -80.0 102.68 9.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 63.35 109.308 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 7.6 m -94.98 -19.19 20.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 53.33 108.302 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 77.2 p -94.57 25.67 3.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 61.35 109.966 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 871' ' ' HIS . . . . . 0.41 ' O ' ' HA ' ' A' ' 863' ' ' PHE . 7.6 m170 -110.7 97.74 7.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.155 . . . . 72.52 109.578 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 872' ' ' ASP . . . . . 0.48 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -93.61 129.0 40.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 71.43 109.297 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.565 ' CD1' ' N ' ' A' ' 873' ' ' TRP . 0.0 OUTLIER -120.36 1.66 10.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 70.41 108.015 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 874' ' ' GLY . . . . . 0.87 ' HA3' HD12 ' A' ' 887' ' ' ILE . . . -172.15 -156.97 12.96 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.539 1.149 . . . . 32.41 110.991 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.651 HD13 ' CG1' ' A' ' 877' ' ' VAL . 1.8 pp -148.35 176.5 1.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 72.05 109.325 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.48 ' CB ' ' O ' ' A' ' 860' ' ' ALA . 2.3 t-80 -122.63 105.06 9.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 72.23 109.622 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.651 ' CG1' HD13 ' A' ' 875' ' ' ILE . 1.2 m -109.36 -178.67 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 70.43 109.304 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 30.2 tttt -129.72 146.3 51.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 74.31 109.29 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.594 ' CE2' HG21 ' A' ' 826' ' ' ILE . 4.3 t80 -127.84 157.34 40.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 71.32 110.968 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 28.9 mmtp -47.25 -28.95 2.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 64.3 109.337 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 4.8 m -80.34 -73.03 0.38 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 52.35 110.405 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 882' ' ' PHE . . . . . 0.518 ' CE2' ' HB3' ' A' ' 920' ' ' PRO . 20.6 m-85 -150.84 172.1 16.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 73.41 110.994 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 883' ' ' GLU . . . . . 0.423 ' O ' HG23 ' A' ' 884' ' ' ILE . 3.1 mt-10 -102.52 126.17 49.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 72.12 110.286 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.554 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 0.9 OUTLIER -156.02 159.54 31.45 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 75.4 109.302 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 885' ' ' PRO . . . . . 0.802 ' O ' HG23 ' A' ' 832' ' ' THR . 18.4 Cg_endo -74.98 115.34 4.26 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.472 1.775 . . . . 62.3 110.986 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 0.784 ' C ' HD13 ' A' ' 887' ' ' ILE . 1.5 p -100.92 124.83 54.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 33.12 109.294 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.87 HD12 ' HA3' ' A' ' 874' ' ' GLY . 2.1 mm -118.37 178.7 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 75.21 109.284 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.64 ' H ' HG22 ' A' ' 887' ' ' ILE . 14.5 ptpt -93.47 179.64 5.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 62.33 109.313 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.503 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -85.05 -40.0 14.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 61.23 109.289 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -89.74 38.8 0.93 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.514 1.134 . . . . 72.33 110.283 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 891' ' ' SER . . . . . 0.459 ' HB2' ' CG ' ' A' ' 888' ' ' LYS . 1.4 t -105.85 -38.23 6.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 72.15 109.968 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -129.56 171.86 12.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.571 1.17 . . . . 72.12 111.006 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.575 HG11 ' HZ3' ' A' ' 814' ' ' LYS . 1.0 OUTLIER -106.76 169.6 2.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 61.11 109.295 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.775 HG12 ' HD2' ' A' ' 806' ' ' LYS . 0.8 OUTLIER -126.15 109.78 22.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 73.34 109.296 179.958 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 895' ' ' GLU . . . . . 0.441 ' N ' ' O ' ' A' ' 807' ' ' LYS . 38.7 tt0 -113.26 122.19 46.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 60.01 110.281 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.448 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -72.19 143.79 48.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 64.44 109.263 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -88.12 -8.92 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.135 . . . . 64.11 109.266 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -105.85 -5.67 19.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 55.3 109.294 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 3.8 p -134.14 -47.93 0.78 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 71.34 110.352 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 87.94 16.51 59.48 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.493 1.12 . . . . 43.54 111.018 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 40.7 t -82.67 107.12 14.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.469 0.746 . . . . 73.41 109.29 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 23.2 pt20 -92.41 138.2 31.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.148 . . . . 63.51 110.268 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 903' ' ' THR . . . . . 0.405 ' O ' ' HA ' ' A' ' 893' ' ' VAL . 21.4 m -152.97 158.81 42.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 71.34 110.414 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 904' ' ' LEU . . . . . 0.537 HD22 ' HD2' ' A' ' 811' ' ' ARG . 0.4 OUTLIER -130.88 112.29 12.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 34.41 109.294 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 905' ' ' TYR . . . . . 0.461 ' HB2' HD12 ' A' ' 889' ' ' ILE . 5.1 m-30 -73.83 -179.26 3.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 72.53 110.994 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 5.2 t -118.82 -38.98 3.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 71.35 110.032 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 907' ' ' LYS . . . . . 0.501 ' C ' HG21 ' A' ' 889' ' ' ILE . 0.1 OUTLIER -124.16 161.1 26.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 54.21 109.316 179.998 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 908' ' ' TRP . . . . . 0.597 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 1.1 m-90 -69.46 -14.67 63.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 73.35 107.969 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.55 -12.2 50.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 64.45 109.288 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 8.0 m-20 -88.15 -10.56 49.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.556 1.16 . . . . 63.22 109.32 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 911' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -62.4 156.51 22.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 72.34 111.027 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 12.2 m80 -125.94 36.53 4.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 61.4 109.568 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 913' ' ' PHE . . . . . 0.6 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 4.5 m-85 -128.05 -169.16 2.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 72.41 110.996 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 14.5 pt-20 -134.62 171.74 13.91 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.128 . . . . 73.24 110.291 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 915' ' ' LYS . . . . . 0.631 ' HA ' HG23 ' A' ' 825' ' ' VAL . 1.5 ptmt -72.0 127.76 33.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.127 . . . . 71.2 109.305 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.699 HG23 ' HD2' ' A' ' 917' ' ' PRO . 9.5 mt -133.52 142.15 42.93 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 75.14 109.27 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.699 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.0 119.47 5.67 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.502 1.79 . . . . 75.02 110.977 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 0.631 ' CZ ' HD21 ' A' ' 834' ' ' LEU . 3.8 t80 -52.71 94.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.108 . . . . 74.1 110.973 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -66.92 128.19 93.78 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 73.31 109.297 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 920' ' ' PRO . . . . . 0.518 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -74.95 -11.46 21.57 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.502 1.791 . . . . 73.33 111.028 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -72.35 -28.06 62.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 64.44 109.265 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -81.96 -50.36 9.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 64.34 110.29 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 923' ' ' MET . . . . . 0.44 ' SD ' ' CD1' ' A' ' 882' ' ' PHE . 36.8 ttm -39.51 -47.64 1.9 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 73.12 111.006 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 58.9 m -169.06 164.96 11.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 73.53 110.026 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 11.5 ttmm . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 75.11 109.294 -179.997 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.339 -0.615 . . . . 75.4 109.339 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 70.9 m -98.3 176.76 5.59 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 53.34 109.954 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 17.0 mp0 -129.54 24.0 5.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 64.51 110.316 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 -95.33 157.27 15.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.115 . . . . 74.23 110.299 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -132.61 157.81 77.33 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 73.42 109.331 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 179.76 5.77 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.444 1.76 . . . . 61.21 111.032 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -119.71 157.2 52.78 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 73.24 109.278 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -177.9 3.79 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.518 1.799 . . . . 71.14 111.0 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.419 ' HA ' ' HD3' ' A' ' 801' ' ' PRO . 0.2 OUTLIER -116.07 136.98 23.07 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 63.42 109.262 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 801' ' ' PRO . . . . . 0.419 ' HD3' ' HA ' ' A' ' 800' ' ' VAL . 18.5 Cg_endo -74.97 -78.74 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.477 1.777 . . . . 74.43 110.998 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -113.09 -177.69 3.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 65.12 109.287 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.91 155.73 16.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 72.13 109.295 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 13.3 pt-20 -177.36 -173.67 0.45 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 72.42 110.342 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 805' ' ' ASN . . . . . 0.62 HD22 ' HD2' ' A' ' 819' ' ' TYR . 2.4 t30 -62.32 159.49 15.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 64.44 109.317 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.448 ' N ' ' CG ' ' A' ' 805' ' ' ASN . 1.3 ttpm? -136.22 147.1 47.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 71.21 109.326 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.415 ' N ' ' HG3' ' A' ' 806' ' ' LYS . 22.0 ttmt -96.72 148.47 22.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 74.32 109.314 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.402 ' HG ' HG12 ' A' ' 894' ' ' VAL . 4.8 mp -120.76 147.04 45.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 72.51 109.286 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 809' ' ' LEU . . . . . 0.541 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.8 mp -127.79 164.48 22.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 74.31 109.318 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 814' ' ' LYS . 4.8 t -102.28 105.59 16.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 1.169 . . . . 71.22 108.298 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 811' ' ' ARG . . . . . 0.431 ' O ' ' CD ' ' A' ' 814' ' ' LYS . 47.3 ttt180 -40.1 -28.54 0.06 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 74.31 110.279 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 812' ' ' LYS . . . . . 0.429 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.0 OUTLIER -42.82 -77.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 74.04 109.33 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 13.8 t -116.72 21.12 13.62 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.494 1.121 . . . . 74.55 108.318 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.541 ' C ' HD23 ' A' ' 809' ' ' LEU . 3.7 mmmm 47.05 68.54 0.62 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 62.21 109.321 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -134.77 152.55 51.84 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 75.12 109.287 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.628 HD22 ' N ' ' A' ' 817' ' ' ALA . 1.4 tm? -40.14 134.83 1.5 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 75.5 109.289 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.628 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -121.54 -49.54 2.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.481 1.113 . . . . 72.35 109.298 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 818' ' ' CYS . . . . . 0.768 ' SG ' HG11 ' A' ' 833' ' ' VAL . 1.0 OUTLIER -175.32 -169.76 0.39 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 71.02 108.29 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 819' ' ' TYR . . . . . 0.62 ' HD2' HD22 ' A' ' 805' ' ' ASN . 59.9 m-85 -126.36 152.77 45.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 65.34 111.04 179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.727 ' O ' HG12 ' A' ' 823' ' ' VAL . 0.6 OUTLIER -77.11 -17.72 58.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.135 . . . . 71.11 110.411 179.958 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -76.85 -3.23 37.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.14 . . . . 74.12 109.301 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -128.63 8.72 5.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 52.22 109.293 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 0.727 HG12 ' O ' ' A' ' 820' ' ' THR . 3.4 p -91.9 130.15 41.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 74.34 109.28 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 824' ' ' ARG . . . . . 0.491 ' O ' HG23 ' A' ' 832' ' ' THR . 0.4 OUTLIER -146.67 120.29 9.16 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 1.105 . . . . 62.3 110.313 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.533 HG21 ' HA ' ' A' ' 828' ' ' GLU . 9.8 p -82.98 156.24 3.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 72.4 109.302 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.533 HG22 ' O ' ' A' ' 826' ' ' ILE . 6.2 mt -103.24 80.33 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 74.14 109.287 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 17.4 mt-10 60.87 47.83 7.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 73.02 110.287 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 828' ' ' GLU . . . . . 0.533 ' HA ' HG21 ' A' ' 825' ' ' VAL . 9.1 mt-10 50.53 34.36 9.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 71.31 110.26 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 829' ' ' CYS . . . . . 0.527 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 65.9 m -101.81 -43.56 5.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.123 . . . . 73.14 108.268 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 0.527 ' CG ' ' O ' ' A' ' 829' ' ' CYS . 49.8 m-70 -165.23 137.55 4.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 60.31 109.581 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 831' ' ' TYR . . . . . . . . . . . . . 12.9 m-85 -86.84 131.13 34.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 74.53 110.978 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 832' ' ' THR . . . . . 0.491 HG23 ' O ' ' A' ' 824' ' ' ARG . 0.0 OUTLIER -131.55 171.36 13.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 51.12 110.37 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 0.768 HG11 ' SG ' ' A' ' 818' ' ' CYS . 44.7 t -123.47 154.25 29.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 63.5 109.313 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.645 HD21 ' CE1' ' A' ' 918' ' ' PHE . 9.5 mt -118.92 166.11 13.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 71.24 109.308 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 103.73 129.38 6.58 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.51 1.131 . . . . 72.55 111.014 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 836' ' ' ASP . . . . . 0.408 ' HA ' ' CG ' ' A' ' 839' ' ' LYS . 19.8 p-10 -74.67 -13.93 60.69 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.509 0.77 . . . . 73.52 109.268 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -59.57 -45.04 92.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 64.12 109.289 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 838' ' ' PHE . . . . . 0.402 ' CG ' ' SG ' ' A' ' 818' ' ' CYS . 11.5 m-85 -80.78 -18.18 48.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 62.41 111.028 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 839' ' ' LYS . . . . . 0.408 ' CG ' ' HA ' ' A' ' 836' ' ' ASP . 55.9 mttm -60.75 -30.55 70.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 74.55 109.339 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.8 pt-20 -95.02 -10.25 31.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 74.34 110.275 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 841' ' ' CYS . . . . . 0.48 ' O ' ' HB3' ' A' ' 865' ' ' ALA . 7.6 t -75.5 -22.64 57.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 64.14 108.306 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.563 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.8 p90 -117.95 -169.89 1.77 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 75.14 111.021 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.563 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 9.8 m -152.17 157.33 5.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.132 . . . . 61.43 109.294 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -135.28 129.87 34.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 62.3 110.026 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 12.1 mmm180 -112.64 148.59 39.6 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 74.01 110.294 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -166.86 0.37 Allowed 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.539 1.81 . . . . 45.33 111.023 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 847' ' ' HIS . . . . . . . . . . . . . 3.4 t-160 40.03 89.84 0.08 OUTLIER Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.155 . . . . 71.31 109.586 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 138.87 23.54 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.494 1.786 . . . . 74.12 110.983 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 849' ' ' LYS . . . . . 0.486 ' H ' ' HZ2' ' A' ' 861' ' ' LYS . 0.1 OUTLIER -66.07 155.44 87.25 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 75.45 109.285 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 121.76 6.78 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.488 1.783 . . . . 75.31 110.954 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 18.9 mmmt -133.81 172.71 12.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.439 1.087 . . . . 73.02 109.281 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 62.3 tt0 -76.62 151.56 36.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 62.43 110.278 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 48.6 t80 -59.38 155.54 14.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.442 1.089 . . . . 74.33 110.969 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 13.9 t -160.48 176.37 11.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 73.2 110.022 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 1.1 m -45.81 -53.65 9.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 72.32 110.016 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 3.8 m-30 -106.09 173.8 6.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 53.24 110.987 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 -125.74 140.52 52.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 62.04 110.322 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 24.1 mttp -96.24 142.14 28.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 74.11 109.32 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 4.0 tpt180 -119.34 -6.19 10.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 64.2 110.337 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -171.1 136.47 1.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 72.15 109.314 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 861' ' ' LYS . . . . . 0.486 ' HZ2' ' H ' ' A' ' 849' ' ' LYS . 0.4 OUTLIER -86.77 144.08 27.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 63.23 109.336 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.669 HD11 ' HB2' ' A' ' 873' ' ' TRP . 1.0 OUTLIER -113.67 150.99 15.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 63.14 109.25 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 35.0 m-85 -145.11 177.1 9.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 62.03 111.045 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 864' ' ' CYS . . . . . 0.422 ' SG ' ' CG ' ' A' ' 866' ' ' ARG . 10.5 t -75.4 136.07 40.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 73.52 108.27 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 865' ' ' ALA . . . . . 0.517 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -79.4 -14.9 58.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 74.4 109.289 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 866' ' ' ARG . . . . . 0.422 ' CG ' ' SG ' ' A' ' 864' ' ' CYS . 39.7 mmm-85 -51.34 -176.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 61.23 110.279 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 8.8 mm-40 -58.89 -21.13 56.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 61.13 110.283 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 10.7 m120 -97.21 134.78 40.07 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.543 1.152 . . . . 73.32 109.298 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 17.3 m -107.22 -25.7 11.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.541 1.151 . . . . 65.23 108.261 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 21.0 p -66.15 -14.83 62.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 73.1 110.011 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 1.7 m-70 -71.25 112.32 7.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 74.01 109.606 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 16.8 p-10 -103.93 130.37 51.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.491 1.119 . . . . 73.31 109.307 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.669 ' HB2' HD11 ' A' ' 862' ' ' ILE . 40.0 m0 -101.48 -63.4 1.15 Allowed 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.005 -1.109 . . . . 71.35 108.005 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 874' ' ' GLY . . . . . 0.706 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -144.9 -130.28 2.25 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.503 1.127 . . . . 53.42 111.026 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.706 HG23 ' O ' ' A' ' 874' ' ' GLY . 0.9 OUTLIER -164.07 143.52 2.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.547 0.792 . . . . 62.21 109.313 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.46 ' N ' HG23 ' A' ' 862' ' ' ILE . 2.0 t60 -80.77 110.97 16.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 74.04 109.602 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.535 HG21 ' CG2' ' A' ' 886' ' ' VAL . 16.9 m -108.65 -174.95 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 73.35 109.269 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 878' ' ' LYS . . . . . 0.429 ' NZ ' ' O ' ' A' ' 879' ' ' TYR . 10.7 tptp -139.14 139.74 37.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 71.52 109.271 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.452 ' CD2' HG22 ' A' ' 881' ' ' THR . 5.0 t80 -149.33 164.86 33.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 74.44 110.982 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 880' ' ' LYS . . . . . 0.437 ' C ' ' O ' ' A' ' 879' ' ' TYR . 15.4 mmtm -37.08 -65.63 0.29 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 61.1 109.312 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 881' ' ' THR . . . . . 0.633 HG23 ' H ' ' A' ' 882' ' ' PHE . 0.1 OUTLIER -41.61 -84.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 51.52 110.37 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 882' ' ' PHE . . . . . 0.633 ' H ' HG23 ' A' ' 881' ' ' THR . 20.2 m-85 -151.37 174.16 13.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 74.51 110.99 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -92.89 99.33 12.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 72.11 110.27 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.464 ' H ' HD12 ' A' ' 884' ' ' ILE . 1.0 OUTLIER -133.38 162.57 56.85 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 63.04 109.339 179.966 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 885' ' ' PRO . . . . . 0.456 ' HA ' ' O ' ' A' ' 875' ' ' ILE . 18.5 Cg_endo -74.96 127.29 10.59 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.553 1.817 . . . . 72.12 110.994 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 0.535 ' CG2' HG21 ' A' ' 877' ' ' VAL . 3.6 t -94.88 124.34 47.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 74.03 109.26 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.451 HG22 ' HB3' ' A' ' 891' ' ' SER . 2.7 mm -116.16 162.38 14.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 65.12 109.262 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.412 ' CG ' ' HB2' ' A' ' 891' ' ' SER . 41.1 pttt -112.76 179.09 4.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.14 . . . . 72.14 109.291 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.66 HD11 ' HD2' ' A' ' 905' ' ' TYR . 1.7 tp -78.12 -33.6 18.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 72.13 109.301 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -94.36 30.32 1.99 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 75.31 110.293 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 891' ' ' SER . . . . . 0.451 ' HB3' HG22 ' A' ' 887' ' ' ILE . 2.9 t -103.33 -34.78 8.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 72.04 110.037 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -136.79 -177.18 4.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 73.31 110.968 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.857 HG12 HD23 ' A' ' 904' ' ' LEU . 1.3 m -118.11 164.32 14.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 74.14 109.319 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.402 HG12 ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -123.23 109.77 24.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 74.24 109.272 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -113.56 97.24 6.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 74.41 110.286 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.446 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -46.6 142.65 3.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 61.12 109.263 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 897' ' ' ILE . . . . . 0.406 HD11 ' C ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -88.14 -11.55 10.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 74.24 109.311 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -96.63 -15.94 21.26 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.42 1.075 . . . . 73.5 109.275 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 6.8 p -123.55 -47.7 1.96 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 73.32 110.411 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.97 14.04 59.83 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.522 1.139 . . . . 75.3 110.989 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 14.7 t -88.09 111.24 21.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.514 0.773 . . . . 75.44 109.27 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 28.2 pt20 -91.0 136.64 32.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.52 1.137 . . . . 74.44 110.267 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.8 m -149.99 144.65 25.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 63.25 110.428 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 904' ' ' LEU . . . . . 0.857 HD23 HG12 ' A' ' 893' ' ' VAL . 0.4 OUTLIER -123.17 114.71 20.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 73.53 109.241 -179.939 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 905' ' ' TYR . . . . . 0.66 ' HD2' HD11 ' A' ' 889' ' ' ILE . 17.3 m-85 -70.59 -178.86 1.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 74.4 111.002 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 95.2 p -111.41 -54.84 2.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 72.21 109.977 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 907' ' ' LYS . . . . . 0.519 ' C ' HG21 ' A' ' 889' ' ' ILE . 0.0 OUTLIER -112.84 154.38 26.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 65.22 109.291 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 908' ' ' TRP . . . . . 0.446 ' N ' HG21 ' A' ' 889' ' ' ILE . 2.0 m-90 -66.18 -23.39 66.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 70.31 108.031 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.19 -26.01 0.7 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 61.33 109.324 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 910' ' ' ASP . . . . . 0.419 ' N ' ' C ' ' A' ' 908' ' ' TRP . 3.6 m-20 -91.94 37.68 0.98 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 54.44 109.282 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 911' ' ' PHE . . . . . 0.436 ' N ' ' O ' ' A' ' 908' ' ' TRP . 37.8 p90 -62.48 153.73 30.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 74.31 110.98 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 912' ' ' HIS . . . . . 0.481 ' ND1' ' N ' ' A' ' 912' ' ' HIS . 0.5 OUTLIER -123.11 7.29 9.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 75.34 109.579 -179.965 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 913' ' ' PHE . . . . . 0.505 ' CE1' HG23 ' A' ' 820' ' ' THR . 2.6 m-85 -135.3 -167.63 2.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 64.05 111.038 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -128.09 173.24 10.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 43.31 110.317 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 915' ' ' LYS . . . . . 0.517 ' HA ' HG13 ' A' ' 825' ' ' VAL . 0.0 OUTLIER -74.49 120.35 19.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.147 . . . . 72.54 109.308 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.638 HG23 ' HD2' ' A' ' 917' ' ' PRO . 6.6 mt -126.12 141.21 39.0 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 65.4 109.24 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.638 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.0 123.83 8.18 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.476 1.777 . . . . 75.42 111.012 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 0.645 ' CE1' HD21 ' A' ' 834' ' ' LEU . 2.4 t80 -52.71 110.13 0.48 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 72.51 111.055 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -74.01 121.15 84.51 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 71.14 109.33 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -14.89 21.03 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.513 1.796 . . . . 73.52 110.958 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -66.5 -24.9 66.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 63.21 109.323 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -83.76 -46.77 11.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 64.45 110.302 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 923' ' ' MET . . . . . 0.46 ' SD ' ' CG ' ' A' ' 882' ' ' PHE . 3.2 mtt -42.18 -53.52 4.01 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.5 1.125 . . . . 72.4 110.953 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 51.6 p -164.83 176.17 8.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 74.01 110.057 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 72.11 109.284 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.282 -0.636 . . . . 71.42 109.282 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 13.1 p -126.95 118.42 24.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 64.23 110.024 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 26.5 tt0 -101.25 -11.82 19.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.564 1.165 . . . . 73.1 110.356 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 22.6 tt0 -152.22 150.47 29.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 70.52 110.317 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 796' ' ' LYS . . . . . 0.468 ' HG3' ' N ' ' A' ' 797' ' ' PRO . 0.5 OUTLIER -77.84 144.38 68.42 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.11 . . . . 74.0 109.304 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 797' ' ' PRO . . . . . 0.468 ' N ' ' HG3' ' A' ' 796' ' ' LYS . 18.3 Cg_endo -74.98 163.17 35.91 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.508 1.794 . . . . 40.44 110.996 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 5.1 ptpt -115.56 162.64 23.97 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.557 1.161 . . . . 62.42 109.297 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 153.02 41.37 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.549 1.815 . . . . 65.23 110.979 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.918 HG22 ' HD2' ' A' ' 801' ' ' PRO . 0.3 OUTLIER -129.17 149.0 71.44 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 72.23 109.269 179.983 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 801' ' ' PRO . . . . . 0.918 ' HD2' HG22 ' A' ' 800' ' ' VAL . 18.2 Cg_endo -75.08 -81.63 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.457 1.767 . . . . 71.52 110.977 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -134.39 -173.78 3.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 73.52 109.276 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 803' ' ' LYS . . . . . 0.495 ' O ' ' CG ' ' A' ' 804' ' ' GLU . 5.0 tttm -53.98 131.59 40.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 61.5 109.301 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 804' ' ' GLU . . . . . 0.495 ' CG ' ' O ' ' A' ' 803' ' ' LYS . 86.8 mt-10 -159.05 109.57 2.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 51.44 110.287 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 805' ' ' ASN . . . . . 0.741 ' CB ' ' HB2' ' A' ' 821' ' ' ALA . 8.6 p30 -60.07 164.34 4.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 73.54 109.265 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.846 ' HD2' HG22 ' A' ' 894' ' ' VAL . 12.2 ttpt -120.67 153.97 36.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 71.11 109.283 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.536 ' HE2' ' CE2' ' A' ' 819' ' ' TYR . 30.7 ttmt -97.08 160.34 14.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.441 1.088 . . . . 71.54 109.35 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.799 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.4 mp -130.51 147.63 52.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.112 . . . . 51.01 109.313 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 809' ' ' LEU . . . . . 0.729 HD23 ' O ' ' A' ' 814' ' ' LYS . 6.4 mp -124.5 169.32 11.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 74.05 109.3 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.487 ' SG ' ' CE2' ' A' ' 873' ' ' TRP . 0.0 OUTLIER -104.47 110.16 22.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 72.24 108.28 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.07 -28.4 0.09 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 75.44 110.338 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 812' ' ' LYS . . . . . 0.417 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.2 OUTLIER -42.65 -77.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 63.34 109.3 179.956 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 8.5 t -119.55 23.06 11.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 75.43 108.303 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.729 ' O ' HD23 ' A' ' 809' ' ' LEU . 3.2 mmmm 48.56 61.26 3.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 72.35 109.316 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 815' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -125.77 145.31 50.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 61.12 109.283 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.722 ' C ' HD13 ' A' ' 816' ' ' LEU . 0.7 OUTLIER -40.24 134.21 1.65 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 74.0 109.345 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.514 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -122.26 -43.17 2.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 65.14 109.265 -179.937 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 3.4 p -174.52 -173.2 0.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 65.25 108.263 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 819' ' ' TYR . . . . . 0.747 ' O ' HG23 ' A' ' 823' ' ' VAL . 71.2 m-85 -127.47 157.45 40.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 74.2 111.005 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.736 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -78.52 -8.69 58.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 73.5 110.428 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 821' ' ' ALA . . . . . 0.741 ' HB2' ' CB ' ' A' ' 805' ' ' ASN . . . -83.04 -11.26 58.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 54.5 109.297 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 822' ' ' ASP . . . . . 0.428 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 20.2 m-20 -113.35 -12.47 13.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 73.23 109.317 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 0.747 HG23 ' O ' ' A' ' 819' ' ' TYR . 59.2 t -73.03 132.57 33.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 61.13 109.281 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 47.4 mtt180 -154.42 117.37 4.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 64.13 110.278 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.529 HG23 ' C ' ' A' ' 830' ' ' HIS . 4.3 p -80.59 155.78 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 75.45 109.314 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.635 HG22 ' O ' ' A' ' 826' ' ' ILE . 4.6 mt -97.34 80.62 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 61.34 109.288 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 58.0 mm-40 55.08 43.35 29.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.133 . . . . 73.53 110.315 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 828' ' ' GLU . . . . . 0.43 ' H ' HG13 ' A' ' 825' ' ' VAL . 19.6 mt-10 66.54 23.85 10.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 71.33 110.336 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 829' ' ' CYS . . . . . 0.529 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 44.1 t -87.55 -54.0 4.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 74.14 108.364 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 0.563 ' HB3' HG13 ' A' ' 886' ' ' VAL . 33.5 m80 -165.1 145.62 7.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 72.2 109.634 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 831' ' ' TYR . . . . . 0.418 ' OH ' ' CB ' ' A' ' 911' ' ' PHE . 24.1 m-85 -78.57 105.86 10.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 74.23 111.043 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 832' ' ' THR . . . . . 0.579 HG21 HD13 ' A' ' 884' ' ' ILE . 38.3 p -125.3 117.89 24.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.161 . . . . 70.42 110.411 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 0.641 ' CG1' HG22 ' A' ' 823' ' ' VAL . 1.0 OUTLIER -90.17 169.57 1.35 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 71.11 109.28 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.625 HD12 ' N ' ' A' ' 834' ' ' LEU . 0.0 OUTLIER -133.11 -177.97 4.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 71.53 109.29 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 107.01 138.81 9.05 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.498 1.124 . . . . 75.14 111.048 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -77.28 -16.78 58.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 0.788 . . . . 60.3 109.32 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -65.56 -34.41 78.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 41.32 109.286 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 51.9 t80 -83.4 -21.13 33.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 75.22 110.963 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 53.3 mttt -60.83 -34.23 74.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 75.32 109.345 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 3.4 pt-20 -87.14 -7.75 57.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 73.11 110.336 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 67.4 m -79.71 -29.27 40.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.58 1.175 . . . . 62.02 108.306 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.467 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.5 p90 -129.84 -170.19 2.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 63.33 110.957 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.467 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 2.0 m -151.61 172.97 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 71.11 109.297 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.0 t -146.18 131.02 18.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 75.43 109.954 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 15.3 mmm-85 -119.84 148.4 46.33 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 71.5 110.281 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 108.11 2.64 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.49 1.784 . . . . 54.45 111.008 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 847' ' ' HIS . . . . . 0.413 ' N ' ' HD3' ' A' ' 848' ' ' PRO . 2.0 t60 -154.37 64.32 4.5 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 72.31 109.571 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 848' ' ' PRO . . . . . 0.413 ' HD3' ' N ' ' A' ' 847' ' ' HIS . 18.1 Cg_endo -75.1 140.08 24.78 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.525 1.803 . . . . 74.41 110.989 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 4.8 ptmt -133.4 154.85 81.11 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 73.31 109.296 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 850' ' ' PRO . . . . . 0.433 ' O ' ' CG ' ' A' ' 851' ' ' LYS . 18.2 Cg_endo -75.03 155.31 42.75 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.478 1.778 . . . . 61.43 110.953 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 851' ' ' LYS . . . . . 0.433 ' CG ' ' O ' ' A' ' 850' ' ' PRO . 19.9 mttm -157.03 161.1 39.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 65.11 109.303 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 10.6 mp0 -94.34 -66.15 0.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 72.12 110.339 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 11.7 p90 -137.45 141.71 41.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 72.2 111.037 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 3.6 t -174.43 147.63 1.15 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.127 . . . . 75.21 109.992 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 75.6 m -40.63 -58.0 1.73 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 63.23 109.971 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -123.98 170.3 10.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 72.12 111.016 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -113.59 97.5 6.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 64.1 110.334 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 858' ' ' LYS . . . . . 0.522 ' HB3' HG12 ' A' ' 877' ' ' VAL . 12.9 pttt -82.08 131.52 35.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 74.33 109.275 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 57.1 mtp85 -128.44 18.05 6.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 64.42 110.316 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -164.84 122.28 1.61 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 53.05 109.288 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 1.1 mptm? -77.39 165.56 24.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 73.11 109.273 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.468 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.1 pp -136.09 135.95 49.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 75.11 109.297 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 53.4 m-85 -133.6 175.01 9.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 72.51 110.984 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 8.8 t -74.86 139.6 43.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 62.14 108.281 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 865' ' ' ALA . . . . . 0.421 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -77.03 -17.19 58.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 73.34 109.315 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 6.2 mmp_? -55.38 173.99 0.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 64.22 110.319 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 26.8 tt0 -47.28 -34.63 6.87 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.559 1.162 . . . . 72.52 110.288 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 868' ' ' ASN . . . . . 0.646 ' CB ' ' CD2' ' A' ' 871' ' ' HIS . 35.4 m120 -70.0 130.26 41.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 74.2 109.273 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 9.6 m -107.63 -22.33 12.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 63.41 108.269 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 7.2 t -92.11 32.94 1.1 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 54.22 109.998 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 871' ' ' HIS . . . . . 0.646 ' CD2' ' CB ' ' A' ' 868' ' ' ASN . 2.0 m-70 -112.14 108.69 18.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 73.3 109.57 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 4.9 p-10 -103.86 121.09 42.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 64.23 109.299 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.487 ' CE2' ' SG ' ' A' ' 810' ' ' CYS . 31.5 m0 -94.95 -31.82 13.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 73.13 107.998 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 874' ' ' GLY . . . . . 0.415 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -172.93 -135.28 1.95 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.499 1.124 . . . . 74.4 111.038 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.634 HD13 HG13 ' A' ' 877' ' ' VAL . 1.2 pp -150.84 171.06 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.448 0.734 . . . . 65.41 109.341 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.468 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -109.28 125.75 52.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 71.22 109.569 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.634 HG13 HD13 ' A' ' 875' ' ' ILE . 3.0 m -133.65 176.08 9.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 72.45 109.241 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 17.3 tttm -135.68 144.71 46.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 74.34 109.326 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.5 ' CE2' HG23 ' A' ' 881' ' ' THR . 5.7 t80 -136.71 152.29 50.2 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 73.11 110.97 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 5.5 mptp? -40.46 -32.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 70.21 109.27 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 881' ' ' THR . . . . . 0.5 HG23 ' CE2' ' A' ' 879' ' ' TYR . 60.3 p -71.49 -76.01 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 63.21 110.405 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 882' ' ' PHE . . . . . 0.54 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 63.9 m-85 -150.86 173.71 13.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 63.14 110.95 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -104.16 110.35 22.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 74.41 110.283 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.764 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 0.8 OUTLIER -150.18 163.68 23.5 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 62.25 109.291 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 145.85 32.2 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.49 1.784 . . . . 71.02 111.022 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 0.563 HG13 ' HB3' ' A' ' 830' ' ' HIS . 78.3 t -112.99 116.09 51.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 21.03 109.285 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.549 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.2 mt -113.33 173.0 3.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 71.32 109.288 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.549 ' H ' HG22 ' A' ' 887' ' ' ILE . 0.0 OUTLIER -105.74 -175.23 2.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 73.13 109.295 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.618 HG21 ' O ' ' A' ' 907' ' ' LYS . 7.9 tt -95.47 -17.25 7.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 71.23 109.309 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 2.3 pp20? -105.81 11.51 31.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 73.04 110.299 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 4.2 t -83.34 -39.44 20.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 21.44 109.986 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -131.64 166.93 20.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 75.11 111.012 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.69 HG12 HD23 ' A' ' 904' ' ' LEU . 1.2 m -97.16 162.67 2.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 74.01 109.34 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.846 HG22 ' HD2' ' A' ' 806' ' ' LYS . 1.7 p -123.39 110.46 26.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 75.04 109.281 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 895' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.6 tt0 -114.73 122.27 45.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 70.32 110.316 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.449 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -72.0 142.76 49.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 75.33 109.276 -179.936 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -87.75 -9.31 10.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 75.32 109.346 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.98 -15.57 19.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 43.41 109.296 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 8.7 p -124.98 -47.75 1.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 75.21 110.411 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 91.02 14.44 57.7 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.544 1.153 . . . . 53.21 110.962 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 5.6 t -89.37 112.24 24.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.509 0.77 . . . . 55.51 109.304 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.3 pt20 -94.67 144.07 25.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 75.12 110.315 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.6 m -152.51 145.09 24.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 65.04 110.39 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 904' ' ' LEU . . . . . 0.69 HD23 HG12 ' A' ' 893' ' ' VAL . 0.4 OUTLIER -120.71 112.8 19.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 74.04 109.298 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 30.7 m-85 -77.22 172.55 13.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 73.22 111.005 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 77.2 p -115.64 -36.52 4.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 74.43 109.985 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 907' ' ' LYS . . . . . 0.618 ' O ' HG21 ' A' ' 889' ' ' ILE . 0.1 OUTLIER -116.79 160.7 20.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 73.1 109.264 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 908' ' ' TRP . . . . . 0.5 ' CZ3' ' HD3' ' A' ' 907' ' ' LYS . 3.9 m-90 -83.23 -32.8 26.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.137 . . . . 74.43 108.003 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 21.7 pttt -45.31 -27.67 0.7 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 74.23 109.282 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 910' ' ' ASP . . . . . 0.401 ' N ' ' C ' ' A' ' 908' ' ' TRP . 7.5 t70 -92.55 40.05 1.04 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.463 1.102 . . . . 74.25 109.317 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 911' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 908' ' ' TRP . 6.5 p90 -78.76 156.68 28.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 60.12 111.03 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 13.0 t-160 -121.07 12.7 11.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 55.25 109.616 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 913' ' ' PHE . . . . . 0.575 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 2.5 m-85 -117.02 -174.44 2.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.522 1.139 . . . . 75.33 111.015 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -135.43 166.61 22.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 75.1 110.255 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 4.8 ptpp? -66.64 120.9 14.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 74.11 109.256 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.715 HG23 ' HD2' ' A' ' 917' ' ' PRO . 47.0 mt -131.64 142.33 44.9 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 72.31 109.339 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.715 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.04 125.4 9.27 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.479 1.778 . . . . 70.35 111.01 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 0.764 ' HZ ' HG21 ' A' ' 884' ' ' ILE . 7.5 t80 -64.93 108.83 1.9 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 74.13 111.022 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 21.5 m-20 -80.08 129.99 68.02 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 71.21 109.308 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 920' ' ' PRO . . . . . 0.54 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -74.99 -17.72 19.33 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.497 1.788 . . . . 75.02 111.009 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.58 -22.03 66.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 74.24 109.325 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 922' ' ' GLU . . . . . 0.49 ' HB2' HD22 ' A' ' 834' ' ' LEU . 1.7 mt-10 -88.31 -37.58 15.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.152 . . . . 72.33 110.273 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 923' ' ' MET . . . . . 0.579 ' HE2' HG23 ' A' ' 884' ' ' ILE . 34.7 ttm -51.11 -52.0 48.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 74.23 110.987 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 5.1 m -158.43 177.91 10.73 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 71.01 109.982 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.484 1.115 . . . . 71.4 109.287 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 9.7 p30 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.289 -0.634 . . . . 73.44 109.289 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 4.9 t -108.25 -19.45 13.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.084 . . . . 71.25 109.997 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 20.6 tt0 74.05 35.62 0.76 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 75.32 110.3 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 21.0 pt-20 -96.08 148.31 22.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 75.23 110.301 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 10.9 mmtp -136.5 154.78 77.06 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 73.43 109.313 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 173.4 14.59 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.459 1.768 . . . . 65.43 110.987 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 5.0 pttm -109.08 154.58 41.92 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 75.53 109.31 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 138.57 23.17 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.467 1.772 . . . . 72.13 110.971 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.411 ' HA ' ' HD3' ' A' ' 801' ' ' PRO . 0.2 OUTLIER -122.68 136.94 27.19 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 74.45 109.321 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 801' ' ' PRO . . . . . 0.411 ' HD3' ' HA ' ' A' ' 800' ' ' VAL . 18.3 Cg_endo -75.05 -73.66 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.487 1.783 . . . . 74.22 111.029 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -126.7 -176.63 3.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 71.22 109.331 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 1.7 mptt -49.6 177.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 65.4 109.271 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 8.4 pt-20 -168.33 117.12 0.73 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 74.33 110.321 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 805' ' ' ASN . . . . . 0.718 HD22 ' HD2' ' A' ' 819' ' ' TYR . 2.5 t30 -72.95 145.77 46.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.12 . . . . 71.21 109.355 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.653 ' H ' HG22 ' A' ' 820' ' ' THR . 15.6 ttpt -124.86 147.36 48.82 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 74.23 109.337 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 895' ' ' GLU . 25.6 ttmt -96.52 153.9 17.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 74.33 109.321 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.522 ' HG ' HG12 ' A' ' 894' ' ' VAL . 5.4 mp -122.73 156.4 34.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.1 . . . . 74.11 109.264 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 809' ' ' LEU . . . . . 0.53 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.2 mp -134.1 167.99 19.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 74.33 109.287 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.526 ' SG ' ' CG ' ' A' ' 873' ' ' TRP . 0.5 OUTLIER -104.57 107.55 18.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.098 . . . . 71.3 108.32 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 811' ' ' ARG . . . . . 0.61 ' HD2' HD22 ' A' ' 904' ' ' LEU . 31.3 ttt85 -42.58 -26.44 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 72.43 110.327 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 812' ' ' LYS . . . . . 0.453 ' CE ' ' HB3' ' A' ' 873' ' ' TRP . 0.0 OUTLIER -44.16 -79.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 42.01 109.315 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 6.4 t -115.14 19.72 15.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 73.45 108.292 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.532 ' HZ1' HG11 ' A' ' 893' ' ' VAL . 0.0 OUTLIER 50.35 68.47 0.76 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.145 . . . . 72.04 109.334 -179.966 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 815' ' ' ALA . . . . . 0.408 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -133.43 150.1 51.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 33.25 109.329 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.573 HD22 ' H ' ' A' ' 817' ' ' ALA . 1.6 tm? -39.91 134.44 1.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 73.05 109.266 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.573 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -118.2 -48.98 2.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 32.43 109.296 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 818' ' ' CYS . . . . . 0.777 ' HB2' HG11 ' A' ' 833' ' ' VAL . 1.8 p -177.34 -173.35 0.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 65.42 108.258 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 819' ' ' TYR . . . . . 0.718 ' HD2' HD22 ' A' ' 805' ' ' ASN . 58.0 m-85 -121.92 145.4 48.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 74.24 110.97 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.653 HG22 ' H ' ' A' ' 806' ' ' LYS . 1.1 t -63.03 -24.37 67.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 70.55 110.41 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -74.99 -3.39 32.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 74.13 109.297 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 822' ' ' ASP . . . . . 0.4 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 72.5 m-20 -127.38 4.57 6.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.447 1.092 . . . . 53.11 109.307 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 1.088 HG23 HG22 ' A' ' 833' ' ' VAL . 0.9 OUTLIER -100.49 124.16 53.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 74.41 109.29 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 824' ' ' ARG . . . . . 0.455 ' CD ' ' O ' ' A' ' 823' ' ' VAL . 2.4 mmm-85 -144.6 126.42 15.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 65.53 110.309 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.441 HG23 ' HA ' ' A' ' 915' ' ' LYS . 4.5 m -79.52 146.12 8.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 72.43 109.308 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.665 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.3 mt -91.1 82.89 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 74.23 109.283 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 45.4 mt-10 66.14 35.45 6.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 73.52 110.288 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 53.84 40.81 31.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 71.32 110.311 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 19.5 m -112.06 -36.75 5.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 43.32 108.304 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 0.657 ' HB2' HG13 ' A' ' 886' ' ' VAL . 0.3 OUTLIER -162.72 155.28 19.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 74.12 109.62 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 831' ' ' TYR . . . . . 0.514 ' CD2' ' CZ2' ' A' ' 908' ' ' TRP . 10.7 m-85 -88.6 130.37 35.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 72.52 110.998 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 832' ' ' THR . . . . . 0.599 HG21 ' CD1' ' A' ' 826' ' ' ILE . 3.3 p -138.83 118.77 13.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.45 1.094 . . . . 75.44 110.378 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 1.088 HG22 HG23 ' A' ' 823' ' ' VAL . 21.9 t -99.41 145.55 10.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.105 . . . . 53.41 109.282 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.66 HD22 ' HB2' ' A' ' 922' ' ' GLU . 0.5 OUTLIER -117.59 165.23 13.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 62.04 109.296 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 835' ' ' GLY . . . . . 0.59 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 110.86 122.26 4.3 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.522 1.139 . . . . 63.55 111.001 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 836' ' ' ASP . . . . . 0.46 ' HA ' ' CG ' ' A' ' 839' ' ' LYS . 7.4 p-10 -65.86 -11.8 49.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 0.772 . . . . 64.32 109.346 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -57.12 -47.64 80.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 34.42 109.318 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 838' ' ' PHE . . . . . 0.59 ' CD2' ' O ' ' A' ' 835' ' ' GLY . 1.4 p90 -82.55 -19.05 39.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 71.34 111.013 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 839' ' ' LYS . . . . . 0.5 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 57.3 mttt -60.26 -34.69 74.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 53.52 109.265 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -85.05 -9.34 58.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.436 1.085 . . . . 72.14 110.295 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 72.9 m -86.48 -33.86 20.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.424 1.078 . . . . 65.22 108.275 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.5 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.2 OUTLIER -110.9 -170.4 1.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 74.41 111.006 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.779 HG22 ' O ' ' A' ' 863' ' ' PHE . 4.2 m -151.89 160.92 3.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.532 1.145 . . . . 64.31 109.31 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 6.8 p -133.0 123.99 26.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 63.11 110.03 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 845' ' ' ARG . . . . . 0.66 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 2.5 mmt180 -102.69 133.99 20.14 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 74.43 110.286 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 -162.49 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.448 1.762 . . . . 74.15 110.985 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 847' ' ' HIS . . . . . . . . . . . . . 23.4 m80 51.41 91.13 0.07 OUTLIER Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 74.42 109.613 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 166.99 28.04 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.502 1.791 . . . . 72.41 111.018 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 41.4 mmtt -113.63 154.3 45.68 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 61.3 109.297 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -162.63 0.16 Allowed 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.527 1.804 . . . . 74.12 111.01 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 21.6 mttt 54.01 40.03 31.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.444 1.09 . . . . 71.5 109.269 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 46.1 mt-30 -83.08 124.84 30.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 61.2 110.289 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 9.0 p90 -56.87 154.15 9.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 74.21 111.035 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 9.0 m -81.87 65.24 6.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 71.04 110.018 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 1.4 m -129.49 -53.4 1.17 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 74.43 109.97 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 23.9 m-85 -143.24 -179.26 6.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 72.12 110.973 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -111.64 94.64 5.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 75.12 110.3 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 858' ' ' LYS . . . . . 0.766 ' HA ' HG12 ' A' ' 877' ' ' VAL . 9.3 tttm -88.13 125.64 34.7 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 73.43 109.26 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 15.9 mmm180 -117.36 7.4 12.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 75.53 110.315 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 860' ' ' ALA . . . . . 0.828 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -173.58 163.08 4.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 53.52 109.268 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 861' ' ' LYS . . . . . 0.454 ' HG3' ' CE ' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -110.85 167.1 10.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 53.45 109.332 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.422 ' C ' ' CG ' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -129.68 147.93 33.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 71.34 109.298 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 863' ' ' PHE . . . . . 0.779 ' O ' HG22 ' A' ' 843' ' ' VAL . 27.8 m-85 -156.1 154.95 31.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 55.44 110.991 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 864' ' ' CYS . . . . . 0.58 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 30.6 p -57.08 132.49 53.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 54.2 108.345 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 865' ' ' ALA . . . . . 0.602 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -71.02 -15.29 62.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 63.24 109.351 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 15.7 mmm180 -58.47 -175.77 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 74.34 110.294 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 56.1 tt0 -45.23 -63.22 0.98 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.434 1.084 . . . . 71.03 110.284 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 62.9 m-80 -49.06 125.96 11.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 52.43 109.322 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 5.8 m -108.6 -19.91 13.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 74.0 108.299 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 4.3 t -97.01 34.57 1.71 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.124 . . . . 74.33 110.023 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 5.1 m170 -119.62 97.59 5.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 70.11 109.585 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 872' ' ' ASP . . . . . 0.538 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 0.8 OUTLIER -104.1 133.73 48.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 75.33 109.313 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.58 ' HE1' ' N ' ' A' ' 864' ' ' CYS . 0.0 OUTLIER -124.71 9.51 8.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 75.35 108.044 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -173.58 -163.75 27.67 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.476 1.11 . . . . 71.42 111.039 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.478 ' O ' HD12 ' A' ' 875' ' ' ILE . 1.0 OUTLIER -152.29 155.68 6.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.48 0.753 . . . . 72.43 109.273 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.828 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.7 t60 -99.13 110.87 23.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 72.41 109.563 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.766 HG12 ' HA ' ' A' ' 858' ' ' LYS . 6.3 m -125.51 -173.21 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 65.03 109.271 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 63.8 tttt -133.84 144.5 48.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 71.12 109.299 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.447 ' C ' ' N ' ' A' ' 881' ' ' THR . 6.9 t80 -127.71 146.47 50.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 73.41 111.008 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 34.7 mmtt -40.51 -29.69 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 61.43 109.283 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 881' ' ' THR . . . . . 0.447 ' N ' ' C ' ' A' ' 879' ' ' TYR . 2.7 m -80.95 -70.35 0.54 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.135 . . . . 71.41 110.394 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 882' ' ' PHE . . . . . 0.566 ' CE2' ' HB3' ' A' ' 920' ' ' PRO . 56.9 m-85 -150.86 173.91 13.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.116 . . . . 73.14 110.981 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -104.35 120.6 41.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 53.14 110.317 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.573 HG12 ' CE2' ' A' ' 918' ' ' PHE . 0.9 OUTLIER -154.52 165.63 17.67 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 64.21 109.301 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 135.73 19.39 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.547 1.814 . . . . 51.31 110.998 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 0.657 HG13 ' HB2' ' A' ' 830' ' ' HIS . 97.6 t -102.21 140.74 19.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 71.33 109.299 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.727 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.0 mt -133.06 -177.94 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 73.24 109.329 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.727 ' H ' HG22 ' A' ' 887' ' ' ILE . 1.3 ptpm? -135.24 -175.22 3.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 33.43 109.291 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.434 ' CD1' ' HA ' ' A' ' 908' ' ' TRP . 7.3 tt -86.73 -38.21 12.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 73.23 109.261 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 -92.2 37.7 0.99 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 72.25 110.33 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 891' ' ' SER . . . . . 0.456 ' OG ' HG22 ' A' ' 887' ' ' ILE . 1.2 p -116.39 -51.47 2.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.586 1.179 . . . . 62.21 109.972 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 892' ' ' PHE . . . . . 0.46 ' CD2' HG21 ' A' ' 887' ' ' ILE . 1.0 OUTLIER -114.76 -177.9 3.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 72.31 111.032 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.544 ' CG1' HD23 ' A' ' 904' ' ' LEU . 1.0 OUTLIER -121.17 169.72 12.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 43.24 109.277 -179.99 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.522 HG12 ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -123.92 109.45 23.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 72.3 109.33 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 895' ' ' GLU . . . . . 0.472 ' CG ' ' HG2' ' A' ' 902' ' ' GLN . 26.6 tt0 -106.47 96.96 6.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 54.1 110.291 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.442 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -50.34 138.61 16.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 75.33 109.266 -179.96 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.85 -13.96 9.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 72.23 109.268 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -92.79 -16.06 25.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 73.32 109.318 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 899' ' ' THR . . . . . 0.722 ' OG1' HG12 ' A' ' 901' ' ' VAL . 30.3 p -123.67 -47.64 1.95 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 54.14 110.365 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.442 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.74 23.02 34.47 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.509 1.13 . . . . 61.23 111.017 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 901' ' ' VAL . . . . . 0.722 HG12 ' OG1' ' A' ' 899' ' ' THR . 1.3 p -104.14 123.44 57.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.465 0.744 . . . . 74.33 109.304 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 902' ' ' GLN . . . . . 0.472 ' HG2' ' CG ' ' A' ' 895' ' ' GLU . 44.2 mt-30 -80.99 154.13 27.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 70.2 110.297 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 903' ' ' THR . . . . . 0.424 ' HB ' HG23 ' A' ' 894' ' ' VAL . 3.0 m -154.08 133.8 12.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 64.32 110.413 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 904' ' ' LEU . . . . . 0.61 HD22 ' HD2' ' A' ' 811' ' ' ARG . 0.4 OUTLIER -130.55 116.98 18.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 63.13 109.319 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 905' ' ' TYR . . . . . 0.525 ' CD1' ' CG ' ' A' ' 910' ' ' ASP . 13.3 m-85 -85.62 -176.55 6.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 73.15 110.99 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 9.9 p -118.5 -53.85 2.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 54.32 109.997 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 7.9 tppt? -106.05 156.94 17.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 73.21 109.276 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 908' ' ' TRP . . . . . 0.514 ' CZ2' ' CD2' ' A' ' 831' ' ' TYR . 5.3 m0 -61.33 -22.58 65.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 70.32 107.992 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 9.6 ptmm? -46.05 -26.22 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 51.31 109.287 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 910' ' ' ASP . . . . . 0.525 ' CG ' ' CD1' ' A' ' 905' ' ' TYR . 5.0 t0 -91.92 37.77 0.98 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 70.44 109.328 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 911' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 908' ' ' TRP . 15.9 p90 -66.59 156.92 33.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 54.22 111.07 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 912' ' ' HIS . . . . . 0.537 ' O ' ' CD1' ' A' ' 913' ' ' PHE . 3.3 m170 -129.33 12.18 5.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 73.52 109.619 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 913' ' ' PHE . . . . . 0.537 ' CD1' ' O ' ' A' ' 912' ' ' HIS . 9.1 m-85 -153.37 -178.75 7.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.09 . . . . 64.53 111.024 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -121.79 179.5 4.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 74.43 110.284 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 915' ' ' LYS . . . . . 0.441 ' HA ' HG23 ' A' ' 825' ' ' VAL . 1.9 ptmt -66.39 123.98 21.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 72.02 109.288 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.719 HG23 ' HD2' ' A' ' 917' ' ' PRO . 8.6 mt -134.25 142.39 42.89 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 70.52 109.29 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.719 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.1 Cg_endo -75.03 134.08 17.32 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.496 1.788 . . . . 75.41 110.995 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 0.573 ' CE2' HG12 ' A' ' 884' ' ' ILE . 2.7 t80 -73.79 128.91 36.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.548 1.155 . . . . 74.43 110.969 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -98.03 127.68 36.15 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 71.24 109.29 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 920' ' ' PRO . . . . . 0.566 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.04 -11.29 21.41 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.471 1.774 . . . . 72.34 110.995 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -76.15 -19.28 58.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 72.35 109.292 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 922' ' ' GLU . . . . . 0.66 ' HB2' HD22 ' A' ' 834' ' ' LEU . 2.6 mt-10 -83.14 -48.18 10.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 72.44 110.293 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 923' ' ' MET . . . . . 0.45 ' HG3' ' N ' ' A' ' 924' ' ' SER . 4.0 ptp -65.2 -37.9 88.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 71.21 111.006 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 924' ' ' SER . . . . . 0.45 ' N ' ' HG3' ' A' ' 923' ' ' MET . 9.6 m -94.53 167.15 11.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 75.14 110.031 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 12.6 ttmm . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 72.32 109.326 179.981 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.353 -0.61 . . . . 65.11 109.353 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 4.4 p -98.37 146.66 25.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 71.02 109.983 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 3.6 mp0 -114.66 11.39 16.91 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 70.45 110.28 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 9.6 tt0 -53.88 134.69 42.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 71.22 110.335 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.94 158.8 15.41 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 74.2 109.292 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 178.19 7.6 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.479 1.778 . . . . 64.5 110.971 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 1.1 mptm? -76.34 161.5 74.6 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 73.35 109.263 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 134.35 17.65 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.472 1.775 . . . . 73.14 111.013 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.419 ' HA ' ' HD3' ' A' ' 801' ' ' PRO . 0.2 OUTLIER -122.89 136.04 26.43 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 70.1 109.297 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 801' ' ' PRO . . . . . 0.419 ' HD3' ' HA ' ' A' ' 800' ' ' VAL . 18.5 Cg_endo -74.93 -88.12 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.521 1.801 . . . . 70.44 111.048 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -140.06 -170.11 2.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 73.04 109.31 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 803' ' ' LYS . . . . . 0.47 ' NZ ' ' NE2' ' A' ' 912' ' ' HIS . 10.8 pttm -150.93 -179.07 6.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 65.34 109.325 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 6.5 mt-10 -131.17 -53.95 1.04 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 61.13 110.3 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 805' ' ' ASN . . . . . 0.442 ' OD1' ' HB2' ' A' ' 821' ' ' ALA . 4.2 t30 -120.34 150.55 40.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 74.25 109.239 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.857 ' HD2' HG22 ' A' ' 894' ' ' VAL . 17.6 ttpt -138.56 150.86 46.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 73.43 109.313 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.436 ' HG3' HD23 ' A' ' 816' ' ' LEU . 31.0 ttpt -97.96 156.56 16.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 64.25 109.259 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.414 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 5.1 mp -125.95 154.39 42.9 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 71.32 109.298 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 809' ' ' LEU . . . . . 0.501 HD23 ' C ' ' A' ' 814' ' ' LYS . 3.1 mp -134.08 166.87 21.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 73.33 109.288 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.5 OUTLIER -104.36 107.91 19.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 61.22 108.301 -179.989 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 1.2 tmt_? -44.6 -25.98 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 72.45 110.306 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 812' ' ' LYS . . . . . 0.494 ' HD2' ' CE1' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -42.84 -76.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 75.4 109.35 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 5.9 t -118.65 19.78 13.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 74.24 108.295 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.501 ' C ' HD23 ' A' ' 809' ' ' LEU . 5.5 mmmm 51.52 70.4 0.55 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 73.53 109.333 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 815' ' ' ALA . . . . . 0.401 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -136.9 144.64 43.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 43.41 109.291 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.705 ' C ' HD13 ' A' ' 816' ' ' LEU . 0.8 OUTLIER -40.2 133.84 1.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 74.11 109.264 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.516 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -118.37 -48.24 2.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 32.14 109.299 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 3.4 p -170.89 -173.07 1.25 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.481 1.113 . . . . 73.34 108.307 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 819' ' ' TYR . . . . . 0.446 ' O ' HG23 ' A' ' 823' ' ' VAL . 94.4 m-85 -131.75 142.39 49.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 75.15 111.008 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.739 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.8 OUTLIER -58.78 -27.08 64.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.431 1.082 . . . . 61.31 110.403 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 821' ' ' ALA . . . . . 0.442 ' HB2' ' OD1' ' A' ' 805' ' ' ASN . . . -60.7 -18.89 56.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 64.44 109.274 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 822' ' ' ASP . . . . . 0.416 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 0.9 OUTLIER -125.29 35.15 4.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 62.45 109.309 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 0.57 HG22 ' CG2' ' A' ' 833' ' ' VAL . 4.9 t -110.14 129.62 64.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 74.34 109.298 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 824' ' ' ARG . . . . . 0.673 ' HD2' HD11 ' A' ' 834' ' ' LEU . 9.8 mtt180 -145.23 133.59 21.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 73.44 110.305 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.692 HG12 ' O ' ' A' ' 830' ' ' HIS . 1.9 m -101.7 155.91 4.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 72.2 109.322 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.515 HG22 ' O ' ' A' ' 826' ' ' ILE . 9.1 mt -105.62 86.63 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 71.11 109.258 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 69.32 30.4 4.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.105 . . . . 64.35 110.252 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 27.0 mt-10 54.26 39.91 31.25 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 1.141 . . . . 50.42 110.306 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 33.2 m -114.25 -38.81 4.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 72.44 108.307 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 0.754 ' HB3' HG13 ' A' ' 886' ' ' VAL . 2.6 m80 -134.28 163.33 29.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.158 . . . . 72.31 109.579 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 831' ' ' TYR . . . . . 0.426 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 10.4 m-85 -125.18 108.41 11.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 61.42 111.009 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 832' ' ' THR . . . . . 0.719 HG23 ' O ' ' A' ' 885' ' ' PRO . 7.1 m -118.62 -174.81 2.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 74.13 110.397 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 0.707 ' H ' HG22 ' A' ' 832' ' ' THR . 2.7 t -144.32 162.45 14.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 73.53 109.3 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.673 HD11 ' HD2' ' A' ' 824' ' ' ARG . 3.1 mt -125.63 171.1 10.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 51.04 109.326 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 108.58 104.47 2.92 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.481 1.113 . . . . 72.12 111.02 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 836' ' ' ASP . . . . . 0.458 ' HA ' ' CG ' ' A' ' 839' ' ' LYS . 7.1 t70 -49.91 -25.56 3.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 0.784 . . . . 65.43 109.341 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -50.63 -41.98 55.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 74.14 109.327 179.944 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 13.3 m-85 -85.44 -21.62 28.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 71.32 110.999 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 839' ' ' LYS . . . . . 0.473 ' O ' ' CD1' ' A' ' 842' ' ' PHE . 61.9 mttt -57.64 -31.67 66.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 74.51 109.282 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 -94.01 -15.45 24.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 71.32 110.3 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 8.5 t -71.69 -21.84 61.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 71.13 108.274 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.473 ' CD1' ' O ' ' A' ' 839' ' ' LYS . 1.5 p90 -118.62 -169.9 1.8 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 71.02 111.002 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.458 ' O ' ' CD2' ' A' ' 842' ' ' PHE . 3.4 m -150.55 175.49 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 73.55 109.264 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.1 t -134.86 141.74 46.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.155 . . . . 51.32 110.011 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 845' ' ' ARG . . . . . 0.499 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 5.7 mmm-85 -133.23 156.26 80.07 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.135 . . . . 64.52 110.27 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -88.77 0.0 OUTLIER 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.468 1.773 . . . . 73.43 110.999 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 847' ' ' HIS . . . . . 0.512 ' CG ' ' HD2' ' A' ' 848' ' ' PRO . 0.3 OUTLIER 65.77 150.47 0.12 Allowed Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 62.34 109.587 179.963 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 848' ' ' PRO . . . . . 0.512 ' HD2' ' CG ' ' A' ' 847' ' ' HIS . 18.4 Cg_endo -74.94 -165.67 0.3 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.523 1.802 . . . . 72.42 110.996 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 31.0 mtmm -110.52 108.27 58.28 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 75.55 109.317 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -89.15 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.521 1.8 . . . . 74.33 111.011 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 4.1 tttm -67.15 158.98 29.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 73.45 109.334 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 35.6 tt0 -121.3 -48.18 2.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.454 1.096 . . . . 72.12 110.302 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 62.3 t80 -73.87 106.84 5.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 63.24 111.01 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 17.7 m -173.71 147.23 1.36 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.108 . . . . 62.53 110.04 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 6.2 t -40.1 -68.09 0.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.428 1.08 . . . . 73.33 109.974 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 856' ' ' PHE . . . . . 0.538 ' CZ ' ' NE2' ' A' ' 830' ' ' HIS . 3.8 m-30 -102.42 170.61 7.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 73.51 111.031 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -134.31 94.62 3.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 73.42 110.277 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 858' ' ' LYS . . . . . 0.413 ' HE3' ' N ' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -61.72 168.13 3.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 65.34 109.292 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 12.3 mmt85 -132.98 8.09 4.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.115 . . . . 73.55 110.3 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 860' ' ' ALA . . . . . 0.499 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -167.02 137.59 3.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 61.4 109.319 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 861' ' ' LYS . . . . . 0.531 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 4.0 mptt -93.71 119.41 32.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.425 1.078 . . . . 65.4 109.324 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.477 HD11 ' HB2' ' A' ' 873' ' ' TRP . 1.4 pp -98.1 149.71 5.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 54.42 109.311 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 863' ' ' PHE . . . . . 0.531 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 47.9 m-85 -145.51 175.42 10.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 74.02 110.969 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 864' ' ' CYS . . . . . 0.434 ' HB3' ' CD2' ' A' ' 871' ' ' HIS . 14.1 p -74.02 139.46 44.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 71.15 108.358 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -74.3 -12.81 60.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 62.24 109.324 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 12.2 mmm180 -52.67 -173.6 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 75.5 110.298 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 70.6 mt-30 -66.34 -42.71 87.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.468 1.105 . . . . 75.41 110.27 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 34.1 m120 -44.23 141.59 1.76 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 73.14 109.294 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 61.6 m -111.19 -36.57 5.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 73.34 108.302 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 5.7 t -93.25 34.32 1.15 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 60.44 110.019 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 871' ' ' HIS . . . . . 0.494 ' CE1' ' HD2' ' A' ' 812' ' ' LYS . 2.3 t-160 -115.84 98.33 6.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 74.11 109.596 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 872' ' ' ASP . . . . . 0.439 ' HB2' ' CE2' ' A' ' 863' ' ' PHE . 36.5 t0 -103.89 134.03 47.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 75.35 109.305 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.493 ' CD1' ' NE2' ' A' ' 871' ' ' HIS . 24.9 m0 -83.06 -49.07 9.91 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.133 . . . . 75.54 107.983 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 874' ' ' GLY . . . . . 0.737 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -164.32 -121.03 0.54 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.501 1.125 . . . . 71.12 110.951 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.737 HG23 ' O ' ' A' ' 874' ' ' GLY . 1.2 pp -163.82 144.24 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.5 0.764 . . . . 75.44 109.283 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.463 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 3.0 t60 -81.73 108.02 14.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 73.53 109.622 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.704 HG13 HD13 ' A' ' 875' ' ' ILE . 24.9 m -105.59 176.61 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 65.54 109.326 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.3 134.27 43.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 74.54 109.28 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.573 ' CE2' ' OG1' ' A' ' 881' ' ' THR . 9.5 t80 -134.09 148.08 50.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 73.33 110.993 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.39 -31.66 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 75.43 109.302 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 881' ' ' THR . . . . . 0.573 ' OG1' ' CE2' ' A' ' 879' ' ' TYR . 21.6 m -69.37 -74.33 0.13 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 73.22 110.412 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 882' ' ' PHE . . . . . 0.551 ' CZ ' ' HB3' ' A' ' 920' ' ' PRO . 6.1 m-85 -150.57 172.45 15.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 64.45 110.969 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 4.7 pm0 -102.72 102.34 12.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.127 . . . . 75.44 110.294 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.632 HG21 ' CZ ' ' A' ' 918' ' ' PHE . 1.1 pp -145.51 162.33 37.17 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 74.54 109.291 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 885' ' ' PRO . . . . . 0.719 ' O ' HG23 ' A' ' 832' ' ' THR . 18.3 Cg_endo -75.0 138.03 22.49 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.481 1.779 . . . . 64.31 110.985 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 0.754 HG13 ' HB3' ' A' ' 830' ' ' HIS . 20.1 t -110.41 130.35 63.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.155 . . . . 72.32 109.267 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 13.7 mt -130.09 161.59 39.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 54.43 109.297 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.417 ' O ' ' CZ ' ' A' ' 892' ' ' PHE . 0.6 OUTLIER -88.94 -174.89 4.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 63.24 109.322 179.969 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.461 HD12 ' HA ' ' A' ' 908' ' ' TRP . 6.1 tt -91.16 -36.75 8.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 64.21 109.332 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -82.62 -5.46 58.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 64.23 110.309 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -64.24 -38.0 89.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 64.12 110.018 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 892' ' ' PHE . . . . . 0.417 ' CZ ' ' O ' ' A' ' 888' ' ' LYS . 0.5 OUTLIER -129.77 167.24 18.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 74.2 111.007 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.404 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.0 OUTLIER -99.63 163.7 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.107 . . . . 63.41 109.332 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.857 HG22 ' HD2' ' A' ' 806' ' ' LYS . 1.2 p -118.81 109.31 26.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 74.25 109.318 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 895' ' ' GLU . . . . . 0.425 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.3 tt0 -110.1 115.7 30.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 73.24 110.317 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.417 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -73.46 143.4 46.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 63.03 109.347 179.989 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -89.71 -16.07 8.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 63.02 109.312 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -91.3 -19.42 22.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 62.22 109.24 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 899' ' ' THR . . . . . 0.982 ' OG1' HG12 ' A' ' 901' ' ' VAL . 5.0 p -117.6 -29.45 5.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 55.01 110.415 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.417 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 67.56 25.43 73.88 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.484 1.115 . . . . 62.01 111.007 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 901' ' ' VAL . . . . . 0.982 HG12 ' OG1' ' A' ' 899' ' ' THR . 7.2 p -111.55 133.37 57.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.456 0.739 . . . . 62.31 109.313 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 902' ' ' GLN . . . . . 0.405 ' C ' ' OG1' ' A' ' 903' ' ' THR . 26.8 pt20 -103.64 149.72 24.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 55.43 110.3 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 903' ' ' THR . . . . . 0.405 ' OG1' ' C ' ' A' ' 902' ' ' GLN . 2.4 m -154.01 141.46 19.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 74.42 110.387 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -117.55 130.15 56.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 54.23 109.276 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 57.7 m-85 -98.45 -166.93 1.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 64.0 111.018 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 13.2 m -128.0 -50.87 1.33 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 51.14 109.956 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 907' ' ' LYS . . . . . 0.454 ' HD3' ' CZ3' ' A' ' 908' ' ' TRP . 0.2 OUTLIER -105.28 159.39 15.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 64.11 109.312 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 908' ' ' TRP . . . . . 0.461 ' HA ' HD12 ' A' ' 889' ' ' ILE . 0.8 OUTLIER -77.13 -15.87 59.38 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.988 -1.116 . . . . 51.41 107.988 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.52 -23.58 1.67 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.145 . . . . 72.41 109.309 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -91.99 35.55 0.98 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 63.33 109.268 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 51.5 p90 -68.81 157.01 37.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 65.02 111.014 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 912' ' ' HIS . . . . . 0.47 ' NE2' ' NZ ' ' A' ' 803' ' ' LYS . 1.1 t60 -128.86 18.65 6.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.132 . . . . 74.53 109.638 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 913' ' ' PHE . . . . . 0.543 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 4.7 m-85 -143.59 -177.24 5.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 60.24 111.021 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 21.4 pt-20 -128.02 168.15 15.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 74.32 110.283 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 915' ' ' LYS . . . . . 0.654 ' HA ' HG23 ' A' ' 825' ' ' VAL . 0.0 OUTLIER -62.81 126.63 27.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 74.33 109.317 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.701 HG23 ' HD2' ' A' ' 917' ' ' PRO . 11.6 mt -134.82 142.34 41.95 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 73.43 109.308 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.701 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.0 118.55 5.31 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.547 1.814 . . . . 60.23 111.023 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 0.653 ' CE1' HD21 ' A' ' 834' ' ' LEU . 3.5 t80 -52.57 99.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.554 1.159 . . . . 75.22 111.061 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -64.94 125.8 89.83 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 45.25 109.337 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 920' ' ' PRO . . . . . 0.551 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.02 -19.55 17.69 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.524 1.802 . . . . 72.13 110.981 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.11 -15.73 62.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 60.11 109.317 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 922' ' ' GLU . . . . . 0.485 ' OE1' ' CZ ' ' A' ' 824' ' ' ARG . 1.4 mt-10 -102.52 -21.64 14.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 74.44 110.327 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 923' ' ' MET . . . . . 0.47 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 20.9 tpp -73.77 -32.56 63.85 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.578 1.174 . . . . 73.43 110.992 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 1.7 p -148.43 152.01 36.22 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.474 1.109 . . . . 72.03 110.033 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 21.8 ttpp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.152 . . . . 70.44 109.329 179.997 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.277 -0.638 . . . . 74.53 109.277 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 1.5 m -109.44 138.63 45.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 74.44 109.946 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 45.1 mm-40 -93.38 4.21 54.34 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 74.13 110.32 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 8.7 pt-20 -80.17 136.75 36.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 73.01 110.285 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 2.0 mmpt? -68.51 159.62 80.42 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 73.33 109.264 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 168.28 25.19 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.461 1.769 . . . . 73.21 111.015 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 12.4 mmtp -125.4 155.31 71.91 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 72.31 109.305 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 157.51 42.7 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.468 1.773 . . . . 73.41 111.022 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.417 ' HA ' ' HD3' ' A' ' 801' ' ' PRO . 0.2 OUTLIER -122.21 136.91 26.83 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 74.12 109.3 -179.972 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 801' ' ' PRO . . . . . 0.417 ' HD3' ' HA ' ' A' ' 800' ' ' VAL . 18.3 Cg_endo -75.0 -86.08 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.471 1.774 . . . . 73.14 111.022 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 802' ' ' ASP . . . . . 0.439 ' O ' ' CB ' ' A' ' 803' ' ' LYS . 0.7 OUTLIER -173.93 -175.49 1.06 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.127 . . . . 64.15 109.335 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 803' ' ' LYS . . . . . 0.439 ' CB ' ' O ' ' A' ' 802' ' ' ASP . 1.9 mttm 168.3 162.45 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 75.34 109.293 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -114.09 -32.36 6.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 72.13 110.303 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 805' ' ' ASN . . . . . 0.622 ' OD1' ' HB2' ' A' ' 821' ' ' ALA . 7.0 t30 -77.78 163.72 25.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 72.24 109.318 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.749 ' HD2' HG22 ' A' ' 894' ' ' VAL . 0.9 OUTLIER -133.7 150.64 51.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 62.54 109.295 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 895' ' ' GLU . 27.5 ttmt -97.1 155.55 16.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 71.21 109.326 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.57 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.9 mp -123.1 149.16 44.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 72.44 109.299 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 809' ' ' LEU . . . . . 0.67 HD13 ' CB ' ' A' ' 895' ' ' GLU . 6.1 mp -129.66 170.37 13.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 54.13 109.311 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.444 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.6 OUTLIER -104.8 108.17 19.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 72.52 108.294 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 70.9 ttt180 -41.0 -28.09 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 75.34 110.302 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 812' ' ' LYS . . . . . 0.514 ' CE ' ' N ' ' A' ' 812' ' ' LYS . 3.7 mmpt? -43.65 -78.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 73.14 109.328 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 3.7 t -116.57 22.8 12.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 55.25 108.287 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.613 ' C ' HD23 ' A' ' 809' ' ' LEU . 5.7 mmmm 47.01 65.66 1.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.43 1.081 . . . . 72.5 109.3 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 815' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -130.37 149.28 52.12 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.137 . . . . 64.45 109.296 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.562 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.5 tm? -40.12 132.04 1.95 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 74.41 109.295 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.558 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -120.2 -41.33 2.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.14 . . . . 74.15 109.304 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 818' ' ' CYS . . . . . 0.498 ' SG ' ' CD1' ' A' ' 838' ' ' PHE . 1.0 OUTLIER -176.4 -169.68 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 61.24 108.294 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 819' ' ' TYR . . . . . 0.972 ' O ' HG23 ' A' ' 823' ' ' VAL . 83.7 m-85 -131.11 147.65 52.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 75.54 110.982 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.476 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.5 OUTLIER -70.1 -16.43 63.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 70.44 110.404 179.95 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 821' ' ' ALA . . . . . 0.622 ' HB2' ' OD1' ' A' ' 805' ' ' ASN . . . -83.43 -16.19 46.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 62.0 109.275 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -108.27 -6.68 16.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 73.33 109.299 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 0.972 HG23 ' O ' ' A' ' 819' ' ' TYR . 77.4 t -82.08 138.63 19.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.128 . . . . 72.34 109.296 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -147.65 139.03 23.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 60.51 110.304 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.703 HG12 ' HA ' ' A' ' 831' ' ' TYR . 0.8 OUTLIER -105.41 149.51 8.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.467 1.104 . . . . 75.41 109.295 -179.988 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.614 HG22 ' O ' ' A' ' 826' ' ' ILE . 4.0 mt -96.53 83.13 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 71.32 109.281 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 13.1 mt-10 76.98 25.55 0.81 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 73.01 110.255 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 828' ' ' GLU . . . . . 0.47 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 16.5 mt-10 57.41 31.83 20.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.104 . . . . 75.21 110.266 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 4.7 m -114.02 -38.59 4.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 73.11 108.268 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 1.165 ' CD2' HG13 ' A' ' 886' ' ' VAL . 1.4 t-160 -131.23 135.01 47.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.108 . . . . 75.34 109.63 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 831' ' ' TYR . . . . . 0.928 ' CE2' HG11 ' A' ' 823' ' ' VAL . 0.9 OUTLIER -94.52 130.87 40.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 65.2 110.989 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 832' ' ' THR . . . . . 0.562 HG22 ' H ' ' A' ' 833' ' ' VAL . 2.6 m -141.68 -176.27 4.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 74.53 110.399 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 0.78 HG22 HG22 ' A' ' 823' ' ' VAL . 13.6 t -151.02 156.58 6.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 61.11 109.341 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.47 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 0.7 OUTLIER -125.26 -176.54 3.61 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.548 1.155 . . . . 75.44 109.307 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 96.78 135.68 8.65 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.48 1.113 . . . . 70.51 111.045 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -64.17 -27.19 68.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 0.794 . . . . 72.43 109.279 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -60.17 -31.32 70.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 55.35 109.33 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 838' ' ' PHE . . . . . 0.498 ' CD1' ' SG ' ' A' ' 818' ' ' CYS . 2.3 t80 -80.79 -32.66 35.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 74.21 111.001 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 26.2 mtmt -59.39 -42.12 91.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 70.13 109.29 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -84.58 -8.1 59.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 62.12 110.298 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 4.1 t -78.67 -27.02 45.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.463 1.102 . . . . 73.34 108.3 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.479 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.4 OUTLIER -133.76 -170.42 2.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 72.3 110.995 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.789 HG22 ' O ' ' A' ' 863' ' ' PHE . 4.0 m -152.26 161.8 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.105 . . . . 72.4 109.296 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.8 p -135.3 136.02 41.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 73.43 109.976 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 845' ' ' ARG . . . . . 0.615 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 4.7 mmm-85 -128.26 152.3 77.71 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 72.1 110.294 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 846' ' ' PRO . . . . . 0.488 ' O ' ' CB ' ' A' ' 847' ' ' HIS . 18.4 Cg_endo -74.98 -162.45 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.493 1.786 . . . . 73.11 111.027 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 847' ' ' HIS . . . . . 0.488 ' CB ' ' O ' ' A' ' 846' ' ' PRO . 2.0 m170 87.14 91.11 0.04 OUTLIER Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.561 1.163 . . . . 75.31 109.664 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 149.64 37.21 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.453 1.765 . . . . 71.32 111.027 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 22.4 mmtt -79.43 160.78 69.44 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 75.13 109.299 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -163.84 0.2 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.452 1.764 . . . . 50.24 111.019 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 22.3 mtpp -47.69 108.89 0.18 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 70.33 109.303 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 68.1 mm-40 -148.76 150.76 33.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 75.32 110.3 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 14.4 m-85 -104.35 134.66 47.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 75.25 110.96 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 4.4 m -171.13 148.4 2.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.579 1.174 . . . . 74.14 110.011 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 58.0 m -40.6 -72.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.163 . . . . 74.34 110.06 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 856' ' ' PHE . . . . . 0.427 ' CD2' ' CE1' ' A' ' 879' ' ' TYR . 21.5 m-85 -95.48 179.48 5.14 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.486 1.116 . . . . 74.34 110.999 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -99.52 135.4 40.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 45.13 110.276 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 11.8 ptpt -122.85 130.59 53.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 72.15 109.296 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 40.6 mtt180 -131.65 15.63 4.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 74.41 110.293 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 860' ' ' ALA . . . . . 0.817 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -156.83 140.03 15.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 63.54 109.274 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 861' ' ' LYS . . . . . 0.558 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 0.0 OUTLIER -99.31 139.53 34.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 73.2 109.327 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.473 HG21 ' HB3' ' A' ' 885' ' ' PRO . 1.0 OUTLIER -102.42 139.6 23.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 74.34 109.339 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 863' ' ' PHE . . . . . 0.789 ' O ' HG22 ' A' ' 843' ' ' VAL . 27.3 m-85 -141.55 152.7 44.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 73.23 110.957 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 864' ' ' CYS . . . . . 0.575 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 1.6 m -60.15 138.61 57.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 74.23 108.33 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -74.94 -15.26 60.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 73.41 109.272 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 16.1 mmm180 -65.01 -173.27 0.11 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 73.3 110.29 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 17.4 tt0 -46.19 -43.87 15.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 73.25 110.287 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 10.1 m120 -74.11 102.21 4.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.117 . . . . 54.41 109.289 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 17.6 m -108.34 -20.52 13.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 72.41 108.297 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 19.8 m -90.93 22.41 3.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 71.23 109.96 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 2.6 t-80 -127.99 116.64 20.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 74.12 109.624 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 872' ' ' ASP . . . . . 0.563 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 1.9 p-10 -103.92 139.77 38.63 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.473 1.108 . . . . 61.45 109.316 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.575 ' HE1' ' N ' ' A' ' 864' ' ' CYS . 0.0 OUTLIER -120.6 0.47 10.45 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.509 1.131 . . . . 75.41 108.013 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 874' ' ' GLY . . . . . 0.748 ' HA3' HD13 ' A' ' 887' ' ' ILE . . . -160.81 -165.43 17.57 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.475 1.109 . . . . 54.33 110.975 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.61 ' O ' HD12 ' A' ' 875' ' ' ILE . 1.4 pp -146.34 140.37 20.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 0.747 . . . . 70.34 109.305 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.817 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 2.1 t60 -81.79 116.14 21.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 64.54 109.555 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.445 HG22 ' O ' ' A' ' 884' ' ' ILE . 2.9 m -119.1 -173.44 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.433 1.083 . . . . 63.01 109.33 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 1.3 tmtm? -156.0 132.91 10.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 65.14 109.304 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.523 ' CE2' HD11 ' A' ' 884' ' ' ILE . 11.4 m-85 -113.73 164.3 13.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 72.33 110.976 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 18.2 mmmt -65.9 -11.48 47.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 75.03 109.282 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 881' ' ' THR . . . . . 0.432 ' OG1' ' N ' ' A' ' 882' ' ' PHE . 19.2 p -99.5 -59.76 1.66 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 74.54 110.342 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 882' ' ' PHE . . . . . 0.552 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 44.0 m-85 -144.4 164.27 31.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 70.43 111.024 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 883' ' ' GLU . . . . . 0.475 ' O ' HG23 ' A' ' 884' ' ' ILE . 10.5 pt-20 -113.86 115.9 28.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 75.34 110.312 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.714 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 1.2 pp -156.8 161.54 29.33 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 72.41 109.263 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 885' ' ' PRO . . . . . 0.473 ' HB3' HG21 ' A' ' 862' ' ' ILE . 18.2 Cg_endo -75.0 158.29 42.28 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.491 1.785 . . . . 75.11 111.002 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 1.165 HG13 ' CD2' ' A' ' 830' ' ' HIS . 2.7 t -116.24 129.35 72.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.095 . . . . 71.34 109.256 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.754 HG21 ' CE2' ' A' ' 892' ' ' PHE . 4.7 mm -123.77 167.37 17.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 71.54 109.26 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.471 ' N ' HG22 ' A' ' 887' ' ' ILE . 0.0 OUTLIER -120.51 178.16 4.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 63.35 109.298 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.565 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 0.9 OUTLIER -78.84 -29.28 14.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 72.51 109.275 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -90.98 30.58 1.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.158 . . . . 72.25 110.284 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 891' ' ' SER . . . . . 0.483 ' OG ' ' CG2' ' A' ' 887' ' ' ILE . 1.2 p -106.17 -47.95 3.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 74.41 109.99 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 892' ' ' PHE . . . . . 0.754 ' CE2' HG21 ' A' ' 887' ' ' ILE . 0.3 OUTLIER -130.93 166.13 21.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.133 . . . . 73.14 110.983 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 893' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -95.02 169.78 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.107 . . . . 65.44 109.321 179.967 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.749 HG22 ' HD2' ' A' ' 806' ' ' LYS . 1.2 p -121.56 109.07 23.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 73.53 109.311 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 895' ' ' GLU . . . . . 0.67 ' CB ' HD13 ' A' ' 809' ' ' LEU . 1.7 tm-20 -106.51 115.82 30.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 63.51 110.278 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.438 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -72.51 143.21 48.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.56 1.162 . . . . 55.51 109.281 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -89.72 -15.27 8.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.151 . . . . 72.02 109.319 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -92.16 -19.08 22.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 53.1 109.301 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 899' ' ' THR . . . . . 1.004 ' OG1' HG12 ' A' ' 901' ' ' VAL . 4.5 p -118.38 -29.53 5.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 64.02 110.401 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.438 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 67.56 24.89 73.95 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.454 1.097 . . . . 73.13 111.012 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 901' ' ' VAL . . . . . 1.004 HG12 ' OG1' ' A' ' 899' ' ' THR . 7.3 p -111.75 138.56 39.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 73.22 109.327 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 902' ' ' GLN . . . . . 0.525 ' OE1' HD22 ' A' ' 809' ' ' LEU . 28.5 mt-30 -92.22 154.02 18.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 63.12 110.322 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 10.4 m -154.3 133.07 12.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 75.4 110.431 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -110.23 103.65 12.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 44.45 109.333 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 905' ' ' TYR . . . . . 0.526 ' CB ' ' CD1' ' A' ' 889' ' ' ILE . 22.4 m-85 -66.44 -168.26 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 75.25 111.005 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 6.3 t -124.42 -52.24 1.73 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 55.43 109.991 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 907' ' ' LYS . . . . . 0.478 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -134.56 152.71 51.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 73.45 109.286 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 908' ' ' TRP . . . . . 0.565 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 4.0 m-90 -53.78 -24.98 16.98 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.003 -1.11 . . . . 75.51 108.003 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 7.7 ptpt -56.39 -38.45 71.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.582 1.176 . . . . 62.3 109.324 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 18.7 t0 -67.9 -22.15 65.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 64.31 109.315 179.94 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.88 155.62 37.29 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 74.3 111.016 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 5.3 t60 -125.3 32.12 5.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 74.32 109.605 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -67.42 -165.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.513 1.133 . . . . 45.55 111.014 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -142.94 169.82 16.84 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 62.01 110.328 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 915' ' ' LYS . . . . . 0.47 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 1.2 ptmm? -87.11 127.08 35.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 73.54 109.299 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.473 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 17.0 mt -135.14 139.96 33.34 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 73.33 109.286 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.473 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.03 121.13 6.38 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.525 1.803 . . . . 73.13 110.987 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 0.714 ' HZ ' HG21 ' A' ' 884' ' ' ILE . 3.9 t80 -66.06 95.23 0.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 71.34 110.962 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -73.78 133.93 78.99 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 74.1 109.287 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 920' ' ' PRO . . . . . 0.552 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -74.97 -19.2 18.15 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.428 1.752 . . . . 74.53 111.032 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.72 -20.67 66.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.084 . . . . 65.41 109.33 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -86.46 -34.97 19.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 72.33 110.305 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 923' ' ' MET . . . . . 0.464 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 5.6 ttm -65.68 -36.17 82.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 55.4 111.031 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 1.3 p -97.41 166.75 11.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 61.1 109.989 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 6.2 ttpp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 74.41 109.276 -179.976 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 24.9 t70 . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.26 -0.644 . . . . 74.44 109.26 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -120.62 159.47 25.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 64.32 109.994 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 56.7 mt-30 -115.77 16.05 16.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 71.43 110.289 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 13.6 tt0 -104.19 120.1 40.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 65.34 110.247 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 21.3 mmtt -71.39 155.81 92.34 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 74.5 109.283 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 158.64 42.08 Favored 'Trans proline' 0 C--N 1.361 1.211 0 O-C-N 124.497 1.788 . . . . 64.51 110.994 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 798' ' ' LYS . . . . . 0.41 ' N ' ' HD3' ' A' ' 798' ' ' LYS . 0.0 OUTLIER -126.66 157.98 69.33 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 71.41 109.296 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -177.43 3.45 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.469 1.773 . . . . 73.03 111.01 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.749 HG22 ' HD2' ' A' ' 801' ' ' PRO . 0.3 OUTLIER -116.93 144.26 33.14 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.125 . . . . 62.21 109.305 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 801' ' ' PRO . . . . . 0.749 ' HD2' HG22 ' A' ' 800' ' ' VAL . 18.3 Cg_endo -75.0 -83.36 0.0 OUTLIER 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.464 1.77 . . . . 71.14 111.041 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 40.8 p-10 -58.34 -172.83 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 63.44 109.321 179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 13.1 mttp -47.0 171.32 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 65.35 109.322 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 25.9 mt-10 -83.0 58.07 4.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 71.51 110.258 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 805' ' ' ASN . . . . . 0.441 ' OD1' ' HB2' ' A' ' 821' ' ' ALA . 4.5 t30 -110.86 146.94 35.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.16 . . . . 71.12 109.282 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.744 ' H ' HG22 ' A' ' 820' ' ' THR . 16.2 ttpt -134.47 150.94 50.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 74.35 109.331 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.53 ' HG3' HD23 ' A' ' 816' ' ' LEU . 24.4 ttpt -96.67 156.32 16.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 74.22 109.31 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.877 ' HG ' HG13 ' A' ' 894' ' ' VAL . 5.8 mp -127.53 145.41 50.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 72.12 109.332 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 809' ' ' LEU . . . . . 0.412 ' HG ' ' N ' ' A' ' 816' ' ' LEU . 6.7 mp -124.13 168.74 12.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 65.4 109.293 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.442 ' O ' ' N ' ' A' ' 814' ' ' LYS . 3.9 t -103.98 118.75 37.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 73.21 108.308 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 811' ' ' ARG . . . . . 0.52 ' HG3' HD22 ' A' ' 904' ' ' LEU . 1.2 tmt_? -56.42 -15.72 4.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 74.3 110.3 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 812' ' ' LYS . . . . . 0.426 ' HE2' ' CA ' ' A' ' 812' ' ' LYS . 0.0 OUTLIER -54.91 -74.22 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 75.41 109.293 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 813' ' ' CYS . . . . . 0.403 ' N ' ' HG3' ' A' ' 812' ' ' LYS . 63.7 m -119.22 23.18 11.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 73.31 108.3 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 810' ' ' CYS . 1.9 mmmm 46.23 71.47 0.29 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 73.45 109.274 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -141.21 146.68 37.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 65.32 109.306 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.709 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.0 OUTLIER -40.2 138.87 0.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 73.11 109.292 179.96 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.565 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -125.95 -48.08 1.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 73.34 109.276 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -167.77 -174.34 2.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.149 . . . . 61.41 108.312 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 819' ' ' TYR . . . . . 0.97 ' O ' HG23 ' A' ' 823' ' ' VAL . 90.0 m-85 -131.55 143.35 50.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 73.1 111.018 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.744 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -60.36 -26.22 66.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 64.21 110.382 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 821' ' ' ALA . . . . . 0.441 ' HB2' ' OD1' ' A' ' 805' ' ' ASN . . . -66.94 -17.18 64.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 61.22 109.268 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 66.3 m-20 -110.22 -26.79 9.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 74.1 109.359 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 0.97 HG23 ' O ' ' A' ' 819' ' ' TYR . 15.0 t -73.44 110.54 7.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 51.12 109.292 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 824' ' ' ARG . . . . . 0.453 ' CZ ' HD13 ' A' ' 916' ' ' ILE . 9.4 mmt180 -125.32 136.71 53.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 73.53 110.291 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.728 HG12 ' O ' ' A' ' 830' ' ' HIS . 2.1 m -101.78 143.01 15.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 73.52 109.344 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.633 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.7 mt -80.34 85.29 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.135 . . . . 75.21 109.331 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 54.44 27.71 8.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 62.5 110.291 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 23.3 mt-10 73.16 44.31 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 65.33 110.268 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 3.1 t -115.68 -40.98 3.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 72.43 108.34 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 0.728 ' O ' HG12 ' A' ' 825' ' ' VAL . 0.8 OUTLIER -138.3 164.09 30.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 71.14 109.611 179.984 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 831' ' ' TYR . . . . . 0.594 ' OH ' ' CD1' ' A' ' 913' ' ' PHE . 0.1 OUTLIER -124.92 101.98 7.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.417 1.073 . . . . 70.4 110.972 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 832' ' ' THR . . . . . 0.699 HG21 ' HE2' ' A' ' 918' ' ' PHE . 10.3 t -130.26 -172.0 2.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 74.24 110.33 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 0.799 HG22 HG22 ' A' ' 823' ' ' VAL . 22.6 t -141.72 151.59 19.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 74.22 109.272 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.847 HD22 ' CE1' ' A' ' 918' ' ' PHE . 4.7 mt -101.93 -176.1 3.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 65.01 109.313 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 80.36 136.02 1.58 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.515 1.135 . . . . 63.23 111.0 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -67.22 -18.65 65.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 0.774 . . . . 63.52 109.329 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -61.94 -32.44 72.86 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.468 1.105 . . . . 74.4 109.255 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 838' ' ' PHE . . . . . 0.449 ' CD2' ' HB ' ' A' ' 833' ' ' VAL . 5.9 t80 -82.7 -23.28 34.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 74.42 111.011 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 839' ' ' LYS . . . . . 0.427 ' NZ ' ' O ' ' A' ' 924' ' ' SER . 48.4 mttt -64.18 -38.45 91.11 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.492 1.12 . . . . 73.34 109.275 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -83.91 -8.66 59.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 72.14 110.309 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 33.1 m -76.93 -24.76 52.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 63.15 108.31 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.548 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.7 p90 -128.39 -170.18 2.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.123 . . . . 74.23 111.015 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.548 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 4.5 m -152.46 162.28 2.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 72.23 109.277 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 11.1 p -138.79 126.05 21.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 73.21 110.015 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 9.6 mmm-85 -115.33 148.74 41.48 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 72.22 110.28 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 846' ' ' PRO . . . . . 0.513 ' O ' ' CG ' ' A' ' 847' ' ' HIS . 18.2 Cg_endo -75.02 136.55 20.5 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.515 1.797 . . . . 75.55 110.98 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 847' ' ' HIS . . . . . 0.513 ' CG ' ' O ' ' A' ' 846' ' ' PRO . 32.1 m80 -161.95 154.56 16.82 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 72.42 109.597 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -168.17 0.49 Allowed 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.477 1.777 . . . . 72.25 110.994 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 31.1 ttpt -123.43 108.29 31.61 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 65.43 109.292 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -67.31 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.461 1.769 . . . . 72.41 110.997 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 8.7 ptpp? -77.95 136.9 38.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 75.11 109.309 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 5.7 pt20 -116.37 23.72 11.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 70.01 110.34 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 853' ' ' PHE . . . . . 0.511 ' CD1' ' N ' ' A' ' 853' ' ' PHE . 0.7 OUTLIER -129.53 103.64 7.0 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.471 1.107 . . . . 73.23 110.967 -179.941 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 5.1 t -176.34 166.85 2.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 72.43 109.975 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 74.6 m -58.68 -74.91 0.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 42.34 110.012 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 10.5 m-85 -83.11 -176.78 6.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 63.44 111.037 179.953 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -120.12 121.97 40.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 62.03 110.298 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 858' ' ' LYS . . . . . 0.441 ' CB ' HG12 ' A' ' 877' ' ' VAL . 0.0 OUTLIER -110.22 132.05 54.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 55.41 109.284 180.0 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 38.8 ttp85 -132.16 21.94 4.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 72.42 110.317 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 860' ' ' ALA . . . . . 0.594 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -170.55 148.44 3.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 71.24 109.283 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 861' ' ' LYS . . . . . 0.673 ' HG3' HG22 ' A' ' 875' ' ' ILE . 2.3 mppt? -109.38 128.8 55.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 75.41 109.301 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.467 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.1 pp -99.28 148.22 6.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.508 1.13 . . . . 72.14 109.357 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 863' ' ' PHE . . . . . 0.515 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 28.6 m-85 -142.71 171.64 13.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 72.13 111.036 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 864' ' ' CYS . . . . . 0.488 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 4.5 t -69.55 148.4 49.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 74.4 108.327 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -89.69 -23.65 21.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 72.41 109.301 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 9.0 mmt180 -55.32 -176.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 75.41 110.26 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 60.9 tt0 -54.57 -19.22 5.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 70.13 110.253 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 868' ' ' ASN . . . . . 0.412 ' HB3' ' CB ' ' A' ' 871' ' ' HIS . 3.2 m120 -63.24 121.14 12.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 62.32 109.339 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 7.2 p -109.24 -45.8 3.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 65.15 108.301 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 4.4 m -91.39 34.4 0.96 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 71.14 109.968 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 871' ' ' HIS . . . . . 0.412 ' CB ' ' HB3' ' A' ' 868' ' ' ASN . 28.2 t60 -125.18 111.26 15.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 71.43 109.611 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -103.78 127.77 51.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 63.2 109.28 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.527 ' CH2' ' HB1' ' A' ' 817' ' ' ALA . 30.1 m0 -81.81 -53.59 6.06 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.01 -1.107 . . . . 73.3 108.01 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -155.17 -149.7 5.37 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.496 1.123 . . . . 55.41 110.98 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.673 HG22 ' HG3' ' A' ' 861' ' ' LYS . 1.6 pp -126.7 171.95 14.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.528 0.781 . . . . 62.51 109.337 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.594 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.8 t60 -107.25 128.42 54.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 73.42 109.581 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.52 HG22 HG12 ' A' ' 886' ' ' VAL . 1.4 m -149.56 -179.19 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 65.12 109.302 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 3.2 ttpm? -139.05 159.3 42.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 72.22 109.289 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.559 ' CE2' HG21 ' A' ' 826' ' ' ILE . 6.0 t80 -131.75 153.41 50.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 73.23 111.018 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 28.2 mmtp -40.51 -35.74 0.49 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 64.31 109.257 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 881' ' ' THR . . . . . 0.453 HG23 ' CE2' ' A' ' 879' ' ' TYR . 66.8 p -70.15 -75.03 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 71.12 110.401 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 882' ' ' PHE . . . . . 0.542 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 98.4 m-85 -142.35 173.11 11.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 64.54 111.007 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 883' ' ' GLU . . . . . 0.461 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 6.3 pt-20 -99.26 108.68 21.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.132 . . . . 73.22 110.302 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.476 HG21 ' HE2' ' A' ' 923' ' ' MET . 1.2 pp -149.37 154.89 39.19 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 73.23 109.291 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 150.35 37.96 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.491 1.785 . . . . 75.11 111.02 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 0.52 HG12 HG22 ' A' ' 877' ' ' VAL . 0.2 OUTLIER -115.18 126.43 72.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.532 1.145 . . . . 64.45 109.248 -179.929 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.594 ' CG2' ' CB ' ' A' ' 891' ' ' SER . 29.6 mt -111.67 168.7 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.545 1.153 . . . . 62.34 109.257 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.523 ' N ' HG22 ' A' ' 887' ' ' ILE . 4.4 pttm -106.93 -172.1 2.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 72.32 109.329 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.477 ' CD1' ' O ' ' A' ' 907' ' ' LYS . 2.2 tt -85.06 -32.64 7.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.156 . . . . 74.53 109.306 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -90.63 35.01 0.88 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 74.43 110.303 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 891' ' ' SER . . . . . 0.594 ' CB ' ' CG2' ' A' ' 887' ' ' ILE . 1.5 t -102.14 -31.15 10.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.112 . . . . 73.23 110.036 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 892' ' ' PHE . . . . . 0.44 ' CD1' HD23 ' A' ' 808' ' ' LEU . 2.1 p90 -157.06 166.7 32.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 70.41 111.022 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.75 ' CG1' HD23 ' A' ' 904' ' ' LEU . 1.2 m -95.49 166.8 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 62.05 109.323 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.877 HG13 ' HG ' ' A' ' 808' ' ' LEU . 1.3 t -126.23 113.76 35.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 64.33 109.35 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -115.81 123.09 47.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 74.01 110.321 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.469 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -71.0 142.6 50.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.1 . . . . 71.3 109.283 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.64 -6.58 10.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.579 1.175 . . . . 73.21 109.293 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -96.75 -6.58 35.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 74.34 109.335 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 899' ' ' THR . . . . . 0.488 ' OG1' HG23 ' A' ' 901' ' ' VAL . 1.8 p -141.55 -47.42 0.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 61.14 110.431 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 95.12 15.52 44.49 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.492 1.12 . . . . 53.3 110.988 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 901' ' ' VAL . . . . . 0.488 HG23 ' OG1' ' A' ' 899' ' ' THR . 22.4 t -84.46 110.73 19.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.509 0.77 . . . . 65.42 109.296 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 22.8 pt20 -91.35 149.76 21.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 75.45 110.298 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 903' ' ' THR . . . . . 0.413 ' CG2' ' CE1' ' A' ' 905' ' ' TYR . 18.5 m -152.13 153.55 34.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 65.24 110.383 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 904' ' ' LEU . . . . . 0.75 HD23 ' CG1' ' A' ' 893' ' ' VAL . 0.3 OUTLIER -136.11 120.1 17.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 65.22 109.294 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 905' ' ' TYR . . . . . 0.413 ' CE1' ' CG2' ' A' ' 903' ' ' THR . 24.0 m-85 -103.69 172.82 6.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.584 1.177 . . . . 73.21 110.984 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -137.3 26.87 2.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 64.25 110.034 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 907' ' ' LYS . . . . . 0.479 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.2 OUTLIER -158.29 130.01 6.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 75.24 109.296 179.955 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 908' ' ' TRP . . . . . 0.589 ' HA ' ' CE1' ' A' ' 911' ' ' PHE . 4.1 m-90 -59.88 -24.22 64.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 74.42 108.033 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 18.8 pttt -56.31 -19.06 12.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 54.45 109.254 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 12.5 m-20 -94.8 23.68 5.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 1.09 . . . . 70.42 109.319 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 911' ' ' PHE . . . . . 0.589 ' CE1' ' HA ' ' A' ' 908' ' ' TRP . 2.5 m-30 -74.27 136.09 42.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 75.01 110.979 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 42.1 t60 -131.23 13.08 5.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.543 1.152 . . . . 74.5 109.595 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 913' ' ' PHE . . . . . 0.594 ' CD1' ' OH ' ' A' ' 831' ' ' TYR . 6.0 m-85 -86.31 -172.51 4.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 71.32 110.981 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -133.99 141.97 47.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 73.05 110.306 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 9.6 ptpt -64.48 110.84 2.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 75.04 109.319 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.659 HG23 ' HD2' ' A' ' 917' ' ' PRO . 40.1 mt -120.54 141.44 32.17 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 71.04 109.266 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.659 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.02 140.65 25.64 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.545 1.813 . . . . 70.43 111.018 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 0.847 ' CE1' HD22 ' A' ' 834' ' ' LEU . 0.3 OUTLIER -86.36 114.85 23.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 75.5 111.004 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -86.5 134.07 38.79 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 73.21 109.274 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 920' ' ' PRO . . . . . 0.542 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.2 Cg_endo -75.01 -11.57 21.46 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.487 1.783 . . . . 72.23 110.993 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -73.21 -27.23 61.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 73.13 109.326 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 922' ' ' GLU . . . . . 0.443 ' OE2' HD12 ' A' ' 834' ' ' LEU . 0.3 OUTLIER -83.21 -50.15 8.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 75.01 110.277 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 923' ' ' MET . . . . . 0.528 ' CG ' ' CE1' ' A' ' 918' ' ' PHE . 8.4 mtt -40.44 -46.73 2.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 73.33 110.998 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 924' ' ' SER . . . . . 0.427 ' O ' ' NZ ' ' A' ' 839' ' ' LYS . 66.7 m -42.27 162.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 65.43 109.98 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 18.5 ttmm . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 63.12 109.307 179.965 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 792' ' ' ASP . . . . . 0.462 ' O ' ' NE2' ' A' ' 794' ' ' GLN . 9.6 t70 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.311 -0.625 . . . . 74.14 109.311 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 26.6 m -74.81 167.56 21.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 62.25 109.964 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 794' ' ' GLN . . . . . 0.462 ' NE2' ' O ' ' A' ' 792' ' ' ASP . 2.4 mp0 -121.41 20.9 11.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 61.23 110.284 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 22.6 tt0 -81.31 139.7 35.23 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 74.21 110.322 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 34.1 mttt -132.97 161.07 66.0 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 70.02 109.3 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 171.08 19.02 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.469 1.773 . . . . 75.21 110.945 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.31 155.65 81.81 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 70.42 109.332 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -178.65 4.32 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.498 1.788 . . . . 72.02 110.986 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.871 HG22 ' HD2' ' A' ' 801' ' ' PRO . 0.3 OUTLIER -91.82 147.86 35.88 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 62.1 109.296 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 801' ' ' PRO . . . . . 0.871 ' HD2' HG22 ' A' ' 800' ' ' VAL . 18.3 Cg_endo -75.04 -72.99 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.521 1.8 . . . . 61.51 111.028 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -148.54 142.12 25.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 75.35 109.314 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 803' ' ' LYS . . . . . 0.672 ' NZ ' ' HB3' ' A' ' 898' ' ' ALA . 15.8 mttm -149.2 172.29 15.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 74.34 109.281 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -133.43 -70.39 0.53 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.558 1.161 . . . . 71.52 110.268 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 805' ' ' ASN . . . . . . . . . . . . . 5.1 t30 -112.18 147.89 35.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 72.42 109.278 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.724 ' H ' HG22 ' A' ' 820' ' ' THR . 1.4 ttpm? -136.28 150.36 48.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 74.23 109.332 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.815 ' HG3' HD23 ' A' ' 816' ' ' LEU . 16.0 ttpt -98.13 150.4 21.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 73.31 109.292 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.796 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.4 mp -123.11 150.71 42.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.097 . . . . 74.4 109.301 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 809' ' ' LEU . . . . . 0.422 HD13 ' CB ' ' A' ' 895' ' ' GLU . 6.1 mp -127.12 163.67 23.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 72.21 109.282 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 814' ' ' LYS . 4.1 t -104.42 111.66 24.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 61.2 108.322 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 811' ' ' ARG . . . . . 0.592 ' CD ' ' CD2' ' A' ' 904' ' ' LEU . 2.9 tpt180 -45.93 -24.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.137 . . . . 72.14 110.342 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 812' ' ' LYS . . . . . 0.427 ' HE2' ' CD2' ' A' ' 871' ' ' HIS . 12.9 mmmt -44.4 -78.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.437 1.086 . . . . 74.31 109.281 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 3.9 m -114.65 19.35 16.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 74.52 108.333 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 810' ' ' CYS . 5.3 mmmm 49.35 71.13 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 65.54 109.283 179.952 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 815' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -142.89 148.71 37.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 42.13 109.3 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.815 HD23 ' HG3' ' A' ' 807' ' ' LYS . 1.5 tm? -40.2 130.36 2.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 70.14 109.308 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -115.17 -40.81 3.4 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 75.13 109.321 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -174.12 -173.62 0.82 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 74.23 108.328 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 81.0 m-85 -131.31 147.86 52.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 62.54 111.014 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.935 ' O ' HG12 ' A' ' 823' ' ' VAL . 0.7 OUTLIER -66.42 -22.62 66.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 51.41 110.375 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -73.59 -4.46 34.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 30.01 109.26 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -122.47 1.97 9.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 64.11 109.254 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 0.935 HG12 ' O ' ' A' ' 820' ' ' THR . 4.8 p -83.74 141.98 14.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.482 1.114 . . . . 74.31 109.335 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 824' ' ' ARG . . . . . 0.483 ' HG3' HD11 ' A' ' 834' ' ' LEU . 22.0 mmt85 -151.61 117.52 5.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 73.11 110.291 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.586 HG12 ' O ' ' A' ' 830' ' ' HIS . 4.1 m -91.91 145.66 7.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 74.3 109.297 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.662 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.3 mt -91.04 83.13 2.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 64.12 109.29 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 53.8 mt-10 64.62 33.67 10.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 70.2 110.311 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 12.0 mt-10 58.36 41.47 23.0 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.13 . . . . 61.13 110.298 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 6.7 t -112.29 -37.8 4.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 75.24 108.321 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 0.586 ' O ' HG12 ' A' ' 825' ' ' VAL . 0.2 OUTLIER -141.59 163.6 32.48 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 54.21 109.599 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 831' ' ' TYR . . . . . 0.911 ' CE2' HG21 ' A' ' 823' ' ' VAL . 2.0 t80 -119.22 106.47 12.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 75.54 111.005 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 832' ' ' THR . . . . . 0.45 ' OG1' ' N ' ' A' ' 833' ' ' VAL . 0.2 OUTLIER -125.63 172.47 9.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 73.22 110.4 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 0.45 ' N ' ' OG1' ' A' ' 832' ' ' THR . 3.2 t -127.43 161.93 33.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 61.24 109.246 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.662 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 13.2 mt -122.99 -176.04 3.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 73.31 109.268 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 79.87 139.93 2.15 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 74.11 110.988 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 836' ' ' ASP . . . . . 0.411 ' O ' ' HG2' ' A' ' 839' ' ' LYS . 0.7 OUTLIER -66.27 -11.56 51.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 0.788 . . . . 73.04 109.299 -180.0 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -68.7 -27.11 65.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 63.42 109.352 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 20.7 t80 -88.4 -36.38 16.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 72.21 111.025 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 839' ' ' LYS . . . . . 0.411 ' HG2' ' O ' ' A' ' 836' ' ' ASP . 0.0 OUTLIER -68.24 -38.45 81.86 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 54.51 109.298 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -75.41 -7.9 55.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.465 1.103 . . . . 62.41 110.294 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 2.0 m -85.27 -25.11 27.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 71.43 108.285 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.503 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.2 OUTLIER -131.79 -170.36 2.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 73.32 110.988 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.503 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 2.6 m -144.13 173.04 5.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 75.41 109.323 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 52.1 p -138.65 134.21 33.38 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.554 1.159 . . . . 70.04 110.014 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 845' ' ' ARG . . . . . 0.997 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 7.7 mmm180 -122.55 161.15 45.24 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 74.02 110.233 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 846' ' ' PRO . . . . . 0.492 ' O ' ' CB ' ' A' ' 847' ' ' HIS . 18.2 Cg_endo -75.02 -163.57 0.19 Allowed 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.519 1.8 . . . . 72.32 110.972 -179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 847' ' ' HIS . . . . . 0.492 ' CB ' ' O ' ' A' ' 846' ' ' PRO . 7.1 t-160 86.79 84.49 0.04 OUTLIER Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 70.12 109.607 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 848' ' ' PRO . . . . . 0.435 ' HA ' ' C ' ' A' ' 859' ' ' ARG . 18.4 Cg_endo -75.01 161.07 39.32 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.475 1.776 . . . . 62.42 110.996 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 849' ' ' LYS . . . . . 0.472 ' CG ' ' HD2' ' A' ' 850' ' ' PRO . 8.0 tttp -140.92 146.97 46.12 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 75.31 109.257 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 850' ' ' PRO . . . . . 0.472 ' HD2' ' CG ' ' A' ' 849' ' ' LYS . 18.1 Cg_endo -75.0 163.76 34.69 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.5 1.79 . . . . 73.25 110.967 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 3.5 ptmm? -93.9 142.53 27.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 73.32 109.301 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 13.2 tp60 -99.71 -73.23 0.64 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 73.04 110.281 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 5.5 t80 -109.58 -174.58 2.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 73.0 110.955 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 43.2 m -51.13 103.35 0.06 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 64.13 109.993 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 20.2 t -177.49 179.6 0.92 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 72.33 110.067 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 856' ' ' PHE . . . . . 0.785 ' CZ ' ' CE1' ' A' ' 879' ' ' TYR . 3.1 m-85 -83.15 160.42 21.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 73.54 110.968 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.5 pt-20 -95.85 106.44 18.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 71.31 110.293 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 858' ' ' LYS . . . . . 0.833 ' HD3' HG21 ' A' ' 875' ' ' ILE . 11.4 pttm -81.18 108.3 14.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 73.35 109.253 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 859' ' ' ARG . . . . . 0.435 ' C ' ' HA ' ' A' ' 848' ' ' PRO . 55.7 mtm180 -92.55 13.05 20.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 64.41 110.286 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 860' ' ' ALA . . . . . 0.997 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -179.95 139.26 0.13 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 62.25 109.306 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 861' ' ' LYS . . . . . 0.415 ' NZ ' ' HD3' ' A' ' 849' ' ' LYS . 0.0 OUTLIER -96.01 129.22 43.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 75.22 109.283 -179.954 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.592 ' O ' ' CD1' ' A' ' 863' ' ' PHE . 1.5 pt -89.31 171.24 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 75.32 109.271 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 863' ' ' PHE . . . . . 0.592 ' CD1' ' O ' ' A' ' 862' ' ' ILE . 57.1 m-85 -158.26 175.17 14.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 64.24 111.05 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 864' ' ' CYS . . . . . 0.416 ' HB3' ' NE1' ' A' ' 873' ' ' TRP . 14.1 p -77.48 145.37 37.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 63.03 108.316 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -84.66 -16.88 40.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 45.43 109.267 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 11.4 mmt180 -57.9 -174.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 60.13 110.331 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 27.8 mm-40 -54.84 -62.06 1.9 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 75.43 110.294 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 868' ' ' ASN . . . . . 0.654 ' CB ' ' CD2' ' A' ' 871' ' ' HIS . 29.3 m120 -40.75 132.0 2.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 71.11 109.27 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 2.2 t -108.08 -28.28 9.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 50.24 108.282 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 50.5 m -91.37 34.61 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 72.44 109.997 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 871' ' ' HIS . . . . . 0.654 ' CD2' ' CB ' ' A' ' 868' ' ' ASN . 2.5 m-70 -122.42 107.47 12.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.085 . . . . 43.44 109.588 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 -103.58 148.31 26.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 72.35 109.295 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.416 ' NE1' ' HB3' ' A' ' 864' ' ' CYS . 43.0 m0 -110.86 -52.5 2.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 70.42 107.996 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -148.49 -152.29 5.67 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.438 1.086 . . . . 25.03 110.987 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.833 HG21 ' HD3' ' A' ' 858' ' ' LYS . 1.6 pp -129.19 176.28 8.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.521 0.777 . . . . 75.01 109.282 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 876' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -112.33 117.74 33.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 64.11 109.597 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.671 HG13 HD13 ' A' ' 875' ' ' ILE . 27.5 m -125.9 169.36 17.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.538 1.149 . . . . 75.51 109.278 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 878' ' ' LYS . . . . . 0.4 ' HG2' ' N ' ' A' ' 879' ' ' TYR . 0.1 OUTLIER -139.07 145.15 39.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 73.52 109.247 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.785 ' CE1' ' CZ ' ' A' ' 856' ' ' PHE . 14.7 m-30 -120.4 164.04 16.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 61.22 111.011 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 26.4 mmtm -58.25 -17.55 20.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 64.34 109.3 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 7.2 m -91.31 -70.18 0.7 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.455 1.097 . . . . 74.24 110.439 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 882' ' ' PHE . . . . . 0.549 ' CZ ' ' HB3' ' A' ' 920' ' ' PRO . 20.5 m-85 -141.27 173.64 11.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 74.34 111.035 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 883' ' ' GLU . . . . . 0.416 ' O ' HG23 ' A' ' 884' ' ' ILE . 22.5 tt0 -112.48 118.92 36.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 75.43 110.304 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.556 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 1.1 pp -153.86 156.1 31.82 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 65.54 109.332 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 155.6 43.13 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.543 1.812 . . . . 73.22 111.025 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 0.65 HG23 ' CG2' ' A' ' 877' ' ' VAL . 56.6 t -120.98 126.3 75.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.436 1.085 . . . . 74.24 109.282 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.67 HG21 ' CE2' ' A' ' 892' ' ' PHE . 39.8 mt -111.16 167.44 5.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.133 . . . . 65.53 109.291 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.51 ' N ' HG22 ' A' ' 887' ' ' ILE . 0.0 OUTLIER -104.92 165.05 11.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 54.11 109.367 179.943 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.556 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 7.4 tp -76.37 -17.2 15.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 75.32 109.288 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -108.05 9.2 28.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 63.43 110.274 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 891' ' ' SER . . . . . 0.403 ' HB2' HG22 ' A' ' 887' ' ' ILE . 6.1 m -78.31 -39.0 41.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.12 . . . . 74.43 109.983 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 892' ' ' PHE . . . . . 0.67 ' CE2' HG21 ' A' ' 887' ' ' ILE . 1.4 p90 -135.03 165.33 25.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 73.33 110.994 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.779 HG12 HD23 ' A' ' 904' ' ' LEU . 1.0 OUTLIER -96.99 168.08 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 75.32 109.306 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.796 HG23 ' HG ' ' A' ' 808' ' ' LEU . 0.6 OUTLIER -123.35 112.36 33.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 75.24 109.265 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 895' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 807' ' ' LYS . 27.3 tt0 -111.82 107.66 16.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 62.13 110.266 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.407 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -62.03 144.25 55.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 52.51 109.298 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -89.91 -17.35 8.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 75.21 109.282 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 898' ' ' ALA . . . . . 0.672 ' HB3' ' NZ ' ' A' ' 803' ' ' LYS . . . -90.36 -18.98 24.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 74.33 109.255 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 899' ' ' THR . . . . . 1.003 ' OG1' HG12 ' A' ' 901' ' ' VAL . 4.2 p -117.95 -29.69 5.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.11 . . . . 70.31 110.422 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 66.24 26.68 72.61 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.492 1.12 . . . . 70.44 110.967 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 901' ' ' VAL . . . . . 1.003 HG12 ' OG1' ' A' ' 899' ' ' THR . 7.2 p -111.55 130.77 64.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.516 0.774 . . . . 74.14 109.313 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 5.4 pt20 -88.97 151.52 22.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.57 1.169 . . . . 61.14 110.284 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 87.0 m -154.15 136.71 15.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 71.23 110.39 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 904' ' ' LEU . . . . . 0.779 HD23 HG12 ' A' ' 893' ' ' VAL . 0.0 OUTLIER -114.6 108.72 17.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 45.21 109.325 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 905' ' ' TYR . . . . . 0.552 ' CD2' ' HB3' ' A' ' 910' ' ' ASP . 5.0 m-30 -68.35 -170.29 0.19 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 60.22 111.021 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 20.6 p -129.68 -47.7 1.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.13 . . . . 61.23 109.992 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 907' ' ' LYS . . . . . 0.417 ' HE2' ' CZ3' ' A' ' 908' ' ' TRP . 0.0 OUTLIER -129.89 155.31 46.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 75.23 109.273 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 908' ' ' TRP . . . . . 0.591 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 13.0 m-90 -65.41 -14.12 60.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 71.31 108.02 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 6.5 ptmm? -65.84 -13.03 58.77 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 73.43 109.292 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 910' ' ' ASP . . . . . 0.552 ' HB3' ' CD2' ' A' ' 905' ' ' TYR . 30.7 t0 -91.43 -1.2 57.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 71.22 109.286 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 911' ' ' PHE . . . . . 0.591 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -75.18 156.39 35.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 75.43 110.959 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 50.9 t-80 -135.16 10.76 3.55 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 74.31 109.587 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 913' ' ' PHE . . . . . 0.581 ' CZ ' ' CG1' ' A' ' 823' ' ' VAL . 0.9 OUTLIER -71.29 -165.46 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 62.04 111.05 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 7.5 pt-20 -139.38 152.93 47.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 74.24 110.347 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 915' ' ' LYS . . . . . 0.452 ' HA ' HG23 ' A' ' 825' ' ' VAL . 5.0 ptmt -69.07 131.54 45.17 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 52.45 109.267 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.603 HG23 ' HD2' ' A' ' 917' ' ' PRO . 35.2 mt -136.41 141.03 34.28 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 73.23 109.309 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.603 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.0 116.13 4.49 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.492 1.785 . . . . 65.24 111.009 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 0.662 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 2.6 t80 -53.82 111.76 0.8 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 74.52 111.031 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -85.17 132.65 44.74 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 61.44 109.259 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 920' ' ' PRO . . . . . 0.549 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -75.01 -18.21 18.88 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.505 1.792 . . . . 60.2 111.0 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -66.71 -18.68 65.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 61.3 109.272 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -91.5 -30.65 16.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 55.42 110.313 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 923' ' ' MET . . . . . 0.466 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 30.6 ttm -54.22 -55.31 29.28 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.132 . . . . 72.42 110.991 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -164.11 176.75 8.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 63.34 109.973 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 27.0 ttmt . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.136 . . . . 73.4 109.305 179.987 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.302 -0.629 . . . . 74.34 109.302 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 28.2 t -96.26 -21.6 17.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 22.44 109.994 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 8.6 mm100 72.35 42.85 0.53 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 74.41 110.341 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 19.6 tp10 -73.74 128.83 36.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 73.22 110.311 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -125.63 155.04 72.91 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.462 1.101 . . . . 72.34 109.336 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 179.65 5.88 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.525 1.802 . . . . 72.13 111.023 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.25 157.12 73.51 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 74.24 109.298 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 142.9 28.36 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.535 1.808 . . . . 64.31 111.006 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.403 ' HA ' ' HD3' ' A' ' 801' ' ' PRO . 0.2 OUTLIER -118.67 136.98 24.41 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 63.44 109.283 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 801' ' ' PRO . . . . . 0.403 ' HD3' ' HA ' ' A' ' 800' ' ' VAL . 18.3 Cg_endo -75.02 -86.46 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.428 1.751 . . . . 75.0 110.987 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 802' ' ' ASP . . . . . 0.418 ' O ' ' CB ' ' A' ' 803' ' ' LYS . 0.9 OUTLIER -159.7 -170.82 3.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 75.31 109.268 179.971 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 803' ' ' LYS . . . . . 0.467 ' CE ' ' OD2' ' A' ' 896' ' ' ASP . 0.2 OUTLIER 168.97 -178.16 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 63.2 109.29 -179.948 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 804' ' ' GLU . . . . . 0.403 ' OE1' ' HA ' ' A' ' 803' ' ' LYS . 1.5 mp0 -115.93 -44.89 2.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 71.54 110.269 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 805' ' ' ASN . . . . . . . . . . . . . 2.1 t30 -127.24 143.74 51.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 72.12 109.338 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.655 ' H ' HG22 ' A' ' 820' ' ' THR . 1.9 ttpm? -136.34 150.58 48.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 75.2 109.276 -179.927 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.463 ' O ' ' N ' ' A' ' 895' ' ' GLU . 30.7 ttmt -96.85 149.84 21.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 64.31 109.295 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.682 ' O ' HD12 ' A' ' 809' ' ' LEU . 5.6 mp -123.6 162.89 22.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 74.1 109.239 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 809' ' ' LEU . . . . . 0.682 HD12 ' O ' ' A' ' 808' ' ' LEU . 6.3 mp -137.99 168.02 20.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.127 . . . . 55.45 109.307 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.438 ' O ' ' N ' ' A' ' 814' ' ' LYS . 8.0 t -104.49 107.7 18.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 74.4 108.304 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 811' ' ' ARG . . . . . 0.452 ' HD2' HD22 ' A' ' 904' ' ' LEU . 57.8 ttt180 -42.74 -26.98 0.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 64.12 110.303 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 812' ' ' LYS . . . . . 0.423 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.0 OUTLIER -43.76 -78.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 73.04 109.277 -179.977 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 18.6 t -115.91 21.34 13.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 62.03 108.326 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.8 mmmm 47.05 69.62 0.48 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 73.42 109.269 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -137.74 150.95 47.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.126 . . . . 41.15 109.281 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.616 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.9 tm? -40.04 132.0 1.91 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 71.55 109.263 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.416 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -117.88 -48.12 2.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 70.42 109.283 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 818' ' ' CYS . . . . . 0.446 ' HB2' HG11 ' A' ' 833' ' ' VAL . 1.6 p -174.52 -173.39 0.75 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.13 . . . . 74.44 108.31 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 84.8 m-85 -124.94 145.3 49.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 74.01 111.029 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.655 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -60.95 -25.83 67.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 74.23 110.436 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -68.43 -10.67 56.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 74.41 109.279 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 822' ' ' ASP . . . . . 0.42 ' HB2' ' CG1' ' A' ' 833' ' ' VAL . 0.5 OUTLIER -114.42 -24.59 8.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 65.21 109.265 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 0.929 HG23 HG22 ' A' ' 833' ' ' VAL . 0.5 OUTLIER -72.93 116.67 15.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 75.45 109.297 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -133.67 142.46 48.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 74.02 110.292 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.554 HG12 ' O ' ' A' ' 830' ' ' HIS . 0.9 OUTLIER -105.08 141.55 20.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 71.44 109.318 179.954 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.551 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.4 mt -80.22 87.98 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 64.21 109.291 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 55.74 25.36 8.22 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 1.14 . . . . 74.04 110.317 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 828' ' ' GLU . . . . . 0.451 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 14.8 mt-10 71.0 44.72 0.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.542 1.151 . . . . 73.23 110.3 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 58.8 m -113.32 -38.36 4.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 63.31 108.341 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 0.665 ' HB3' HG13 ' A' ' 886' ' ' VAL . 20.2 m80 -151.04 164.11 37.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 71.33 109.594 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 831' ' ' TYR . . . . . . . . . . . . . 20.3 m-85 -107.88 124.42 50.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 70.34 111.029 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 832' ' ' THR . . . . . 0.445 ' OG1' ' N ' ' A' ' 833' ' ' VAL . 0.0 OUTLIER -141.65 170.96 14.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 70.04 110.423 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 0.929 HG22 HG23 ' A' ' 823' ' ' VAL . 2.4 t -139.8 148.76 22.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 74.34 109.329 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.743 HD22 ' CE1' ' A' ' 918' ' ' PHE . 1.7 mt -107.52 -176.7 3.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 71.22 109.329 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 86.81 117.71 1.09 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.484 1.115 . . . . 40.23 111.065 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 9.3 p-10 -53.74 -22.06 8.5 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 0.791 . . . . 73.22 109.293 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -57.28 -42.4 81.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 75.15 109.28 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 838' ' ' PHE . . . . . 0.567 ' CD2' ' HB ' ' A' ' 833' ' ' VAL . 18.1 t80 -86.33 -9.56 56.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 64.34 111.019 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 839' ' ' LYS . . . . . 0.415 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 35.1 mttm -83.66 -16.15 46.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 74.21 109.293 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -100.62 -21.01 15.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 75.42 110.32 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 841' ' ' CYS . . . . . 0.45 ' O ' ' HB3' ' A' ' 865' ' ' ALA . 13.7 p -68.52 -30.28 69.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 1.08 . . . . 61.35 108.235 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.461 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 1.1 p90 -107.47 -170.01 1.63 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 74.52 110.996 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.55 HG22 ' O ' ' A' ' 863' ' ' PHE . 9.0 m -150.38 160.81 4.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.145 . . . . 45.54 109.272 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.1 p -141.35 123.01 15.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 63.35 109.968 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 845' ' ' ARG . . . . . 0.405 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 10.4 mmm180 -114.22 155.01 46.19 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 64.1 110.32 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 846' ' ' PRO . . . . . 0.6 ' O ' ' CD2' ' A' ' 847' ' ' HIS . 18.5 Cg_endo -74.98 165.92 30.31 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.478 1.778 . . . . 75.54 111.046 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 847' ' ' HIS . . . . . 0.6 ' CD2' ' O ' ' A' ' 846' ' ' PRO . 22.9 m-70 -172.28 163.01 4.25 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 63.32 109.606 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 -163.68 0.2 Allowed 'Trans proline' 0 C--N 1.359 1.115 0 O-C-N 124.531 1.806 . . . . 74.45 110.967 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 40.2 mttm -62.74 155.46 70.16 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 72.45 109.327 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 178.08 7.74 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.464 1.771 . . . . 72.25 110.953 -179.939 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 1.3 mtpm? -115.47 -44.34 2.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 73.44 109.325 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 6.9 mp0 -104.98 -176.39 3.06 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 70.53 110.31 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 853' ' ' PHE . . . . . 0.487 ' CD1' ' O ' ' A' ' 853' ' ' PHE . 36.8 p90 -136.23 120.54 17.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 74.23 110.995 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 67.1 m -112.69 38.65 2.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 74.52 110.021 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 72.15 22.72 3.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 63.35 109.972 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 856' ' ' PHE . . . . . 0.68 ' CE2' ' CE1' ' A' ' 879' ' ' TYR . 1.9 m-85 -167.38 173.03 9.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 75.43 111.012 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -104.87 129.62 53.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 53.13 110.316 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 858' ' ' LYS . . . . . 0.757 ' HB3' HG12 ' A' ' 877' ' ' VAL . 17.6 pttm -132.3 126.48 33.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 71.02 109.329 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 13.8 mtp85 -132.13 26.26 4.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 73.12 110.308 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 860' ' ' ALA . . . . . 0.527 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -158.67 152.23 23.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.123 . . . . 51.21 109.269 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 861' ' ' LYS . . . . . 0.574 ' HG3' HG22 ' A' ' 875' ' ' ILE . 3.3 mppt? -119.23 119.81 35.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 71.35 109.329 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.468 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.2 pp -86.89 139.02 17.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.565 1.165 . . . . 64.5 109.28 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 863' ' ' PHE . . . . . 0.55 ' O ' HG22 ' A' ' 843' ' ' VAL . 32.8 m-85 -133.36 175.48 9.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 61.52 110.968 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 864' ' ' CYS . . . . . 0.4 ' HB3' ' NE1' ' A' ' 873' ' ' TRP . 14.4 p -77.99 142.65 38.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.57 1.169 . . . . 70.32 108.267 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 865' ' ' ALA . . . . . 0.45 ' HB3' ' O ' ' A' ' 841' ' ' CYS . . . -80.21 -15.55 56.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 62.54 109.317 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 14.9 mmt180 -52.77 -178.29 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.576 1.172 . . . . 71.13 110.272 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 61.3 tt0 -53.36 -56.81 13.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 70.21 110.293 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 31.9 m-80 -53.95 129.23 33.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 70.52 109.319 179.957 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 32.0 m -107.83 -22.13 12.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 35.44 108.303 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 31.0 t -91.39 34.64 0.95 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 75.31 109.994 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 871' ' ' HIS . . . . . 0.407 ' CG ' ' HD2' ' A' ' 812' ' ' LYS . 53.3 m170 -129.17 102.13 6.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 72.12 109.592 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 1.1 p-10 -98.77 150.03 22.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 74.22 109.301 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.4 ' NE1' ' HB3' ' A' ' 864' ' ' CYS . 51.8 m0 -106.8 -53.17 2.66 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.979 -1.119 . . . . 72.11 107.979 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -143.03 -145.48 4.44 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.473 1.108 . . . . 71.14 111.032 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.574 HG22 ' HG3' ' A' ' 861' ' ' LYS . 2.3 pp -141.06 158.76 23.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 62.31 109.265 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.527 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.6 t60 -96.46 126.69 41.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.16 . . . . 74.01 109.578 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.757 HG12 ' HB3' ' A' ' 858' ' ' LYS . 10.6 m -133.87 -178.5 2.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 72.52 109.329 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 878' ' ' LYS . . . . . 0.451 ' HG3' ' CG ' ' A' ' 883' ' ' GLU . 11.2 ttmt -143.14 133.05 24.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.56 1.163 . . . . 75.23 109.285 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.68 ' CE1' ' CE2' ' A' ' 856' ' ' PHE . 14.9 m-30 -110.53 163.22 13.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 72.44 111.032 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 3.4 mppt? -62.8 -14.03 40.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.575 1.172 . . . . 74.34 109.307 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 881' ' ' THR . . . . . 0.581 ' O ' ' CD1' ' A' ' 882' ' ' PHE . 51.7 m -89.36 -66.54 0.91 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 73.22 110.396 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 882' ' ' PHE . . . . . 0.581 ' CD1' ' O ' ' A' ' 881' ' ' THR . 22.3 m-85 -150.63 173.74 13.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.155 . . . . 73.15 110.977 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 883' ' ' GLU . . . . . 0.451 ' CG ' ' HG3' ' A' ' 878' ' ' LYS . 29.5 tt0 -101.74 111.4 23.64 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 75.33 110.262 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.806 HG21 ' CZ ' ' A' ' 918' ' ' PHE . 1.2 pp -149.69 154.68 38.06 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.489 1.118 . . . . 75.33 109.312 179.924 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 163.84 34.56 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.472 1.775 . . . . 73.25 110.978 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 0.983 ' O ' HD13 ' A' ' 887' ' ' ILE . 2.6 t -116.27 145.72 21.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 70.35 109.281 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.983 HD13 ' O ' ' A' ' 886' ' ' VAL . 2.9 mm -136.45 178.87 4.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 71.12 109.327 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.69 ' H ' HG22 ' A' ' 887' ' ' ILE . 13.0 ptpt -131.68 -175.1 3.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.113 . . . . 55.33 109.28 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.554 HD12 ' HA ' ' A' ' 908' ' ' TRP . 7.4 tt -87.97 -35.35 8.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 75.44 109.301 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -91.02 33.77 0.94 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 74.03 110.365 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 891' ' ' SER . . . . . 0.498 ' OG ' HG22 ' A' ' 887' ' ' ILE . 6.4 p -106.43 -36.45 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.136 . . . . 70.32 110.003 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -137.93 -179.57 5.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 75.03 111.0 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.412 HG22 ' HB2' ' A' ' 809' ' ' LEU . 1.1 m -116.4 164.03 13.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 75.33 109.327 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 894' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -117.52 106.59 20.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 73.23 109.284 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 895' ' ' GLU . . . . . 0.463 ' N ' ' O ' ' A' ' 807' ' ' LYS . 21.7 tt0 -103.29 98.65 8.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 64.43 110.309 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.467 ' OD2' ' CE ' ' A' ' 803' ' ' LYS . 0.4 OUTLIER -55.48 141.35 37.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 73.22 109.31 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 897' ' ' ILE . . . . . 0.447 ' CD1' ' HA ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -89.42 -13.93 9.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 63.31 109.317 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 898' ' ' ALA . . . . . 0.42 ' CB ' ' HD2' ' A' ' 803' ' ' LYS . . . -91.19 -22.75 20.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 34.33 109.313 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 899' ' ' THR . . . . . 0.982 ' OG1' HG12 ' A' ' 901' ' ' VAL . 10.2 p -115.76 -29.04 6.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 63.55 110.385 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.402 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 69.33 20.24 75.02 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.503 1.127 . . . . 62.45 111.014 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 901' ' ' VAL . . . . . 0.982 HG12 ' OG1' ' A' ' 899' ' ' THR . 7.3 p -105.87 136.51 39.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.485 0.756 . . . . 75.42 109.313 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 902' ' ' GLN . . . . . 0.407 ' C ' ' OG1' ' A' ' 903' ' ' THR . 24.4 pt20 -99.79 148.74 24.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 73.04 110.299 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 903' ' ' THR . . . . . 0.407 ' OG1' ' C ' ' A' ' 902' ' ' GLN . 2.3 m -153.77 139.09 17.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 75.22 110.346 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 904' ' ' LEU . . . . . 0.452 HD22 ' HD2' ' A' ' 811' ' ' ARG . 0.3 OUTLIER -120.66 123.72 43.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 75.11 109.31 179.942 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 905' ' ' TYR . . . . . 0.46 ' CD2' HD11 ' A' ' 889' ' ' ILE . 32.0 m-85 -78.07 -173.53 3.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 72.11 111.041 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 3.6 m -116.43 -53.35 2.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 74.31 109.996 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 907' ' ' LYS . . . . . 0.615 ' HZ3' ' HA ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -127.28 154.56 44.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 74.33 109.296 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 908' ' ' TRP . . . . . 0.554 ' HA ' HD12 ' A' ' 889' ' ' ILE . 1.3 m-90 -56.07 -27.55 53.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 72.22 108.016 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 909' ' ' LYS . . . . . 0.438 ' N ' ' HD2' ' A' ' 909' ' ' LYS . 15.2 mmmt -41.8 -49.66 4.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 64.32 109.29 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -88.56 44.23 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 65.02 109.335 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 911' ' ' PHE . . . . . 0.452 ' N ' ' O ' ' A' ' 908' ' ' TRP . 2.5 p90 -62.11 157.11 19.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 35.33 111.013 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 912' ' ' HIS . . . . . 0.421 ' CB ' ' OH ' ' A' ' 905' ' ' TYR . 1.5 t-80 -132.37 23.65 4.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 74.44 109.569 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 913' ' ' PHE . . . . . 0.497 ' HE1' ' HG1' ' A' ' 820' ' ' THR . 49.8 m-85 -125.57 -174.36 3.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.153 . . . . 74.04 111.021 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -135.8 161.97 34.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 65.42 110.284 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 915' ' ' LYS . . . . . 0.469 ' HA ' HG23 ' A' ' 825' ' ' VAL . 1.0 OUTLIER -74.41 126.2 30.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 73.4 109.271 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.622 HG23 ' HD2' ' A' ' 917' ' ' PRO . 39.0 mt -135.09 141.05 36.68 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 74.33 109.368 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.622 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.4 Cg_endo -74.96 119.27 5.59 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.516 1.798 . . . . 72.12 111.038 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 0.806 ' CZ ' HG21 ' A' ' 884' ' ' ILE . 1.1 t80 -61.92 132.37 52.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 75.5 111.007 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -102.47 126.01 34.38 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 74.44 109.319 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 920' ' ' PRO . . . . . 0.518 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.2 Cg_endo -74.99 -11.27 21.49 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.495 1.787 . . . . 65.31 111.027 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -73.27 -22.28 60.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.125 . . . . 54.52 109.284 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 922' ' ' GLU . . . . . 0.482 ' HG3' HD13 ' A' ' 834' ' ' LEU . 1.5 mt-10 -80.56 -47.83 13.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 65.25 110.273 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 923' ' ' MET . . . . . 0.447 ' HG3' ' N ' ' A' ' 924' ' ' SER . 5.7 ptp -68.7 -38.43 80.28 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.508 1.13 . . . . 71.25 110.973 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 924' ' ' SER . . . . . 0.447 ' N ' ' HG3' ' A' ' 923' ' ' MET . 12.9 t -96.62 171.98 8.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 71.11 109.975 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 24.1 ttpt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 71.21 109.287 -179.993 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 9.2 m-20 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.286 -0.635 . . . . 63.12 109.286 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 75.1 m -52.54 111.55 0.67 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 52.14 110.022 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 3.4 tp-100 -106.65 20.95 18.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 73.14 110.323 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -147.01 115.95 6.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.135 . . . . 75.51 110.309 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 796' ' ' LYS . . . . . 0.404 ' HB3' ' NZ ' ' A' ' 796' ' ' LYS . 0.2 OUTLIER -135.98 155.46 77.73 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 71.23 109.281 -179.951 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 159.46 41.31 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.469 1.773 . . . . 70.5 110.998 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -126.53 163.82 38.25 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 63.22 109.284 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -176.66 2.99 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.474 1.776 . . . . 75.43 111.015 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.408 ' HA ' ' HD3' ' A' ' 801' ' ' PRO . 1.5 p -55.83 130.25 72.23 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 55.24 109.324 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 801' ' ' PRO . . . . . 0.408 ' HD3' ' HA ' ' A' ' 800' ' ' VAL . 18.2 Cg_endo -74.99 -85.59 0.0 OUTLIER 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.514 1.797 . . . . 64.02 110.983 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 802' ' ' ASP . . . . . 0.603 ' CG ' ' HB2' ' A' ' 898' ' ' ALA . 1.7 t0 176.24 -163.09 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 73.32 109.313 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 803' ' ' LYS . . . . . 0.474 ' CG ' ' HB3' ' A' ' 805' ' ' ASN . 1.4 ptpp? -65.16 -178.41 0.47 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 75.11 109.312 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 60.3 mm-40 -90.56 37.81 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 52.42 110.31 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 805' ' ' ASN . . . . . 0.604 ' ND2' ' H ' ' A' ' 806' ' ' LYS . 3.1 t-20 -127.49 158.43 37.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 72.02 109.321 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.604 ' H ' ' ND2' ' A' ' 805' ' ' ASN . 25.7 ttpt -155.35 150.44 26.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 64.22 109.292 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 807' ' ' LYS . . . . . . . . . . . . . 31.4 ttmt -96.83 145.94 25.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 74.13 109.289 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.648 HD23 ' CD1' ' A' ' 892' ' ' PHE . 5.2 mp -122.75 150.45 42.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 64.52 109.306 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 809' ' ' LEU . . . . . 0.675 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.8 mp -131.66 167.88 18.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.563 1.164 . . . . 74.21 109.258 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.444 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.7 OUTLIER -102.13 107.81 19.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 64.34 108.3 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -41.22 -28.05 0.09 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 75.54 110.295 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 812' ' ' LYS . . . . . 0.502 ' HG2' ' CG ' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -41.87 -77.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 73.24 109.305 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 49.3 t -120.46 21.67 11.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 73.25 108.365 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.869 ' HZ1' HG11 ' A' ' 893' ' ' VAL . 0.0 OUTLIER 50.79 66.48 1.16 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.479 1.112 . . . . 64.32 109.31 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 815' ' ' ALA . . . . . 0.408 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -128.3 145.4 51.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 1.099 . . . . 52.22 109.316 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.628 HD22 ' N ' ' A' ' 817' ' ' ALA . 1.2 tm? -40.18 134.69 1.54 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 62.31 109.322 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.628 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -119.91 -48.38 2.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.466 1.104 . . . . 71.41 109.298 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 9.3 p -175.95 -171.84 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 52.24 108.296 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 819' ' ' TYR . . . . . 0.99 ' O ' HG23 ' A' ' 823' ' ' VAL . 85.6 m-85 -124.79 142.03 51.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 74.12 111.041 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 820' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -61.99 -24.34 66.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.148 . . . . 74.45 110.357 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 821' ' ' ALA . . . . . 0.505 ' HB2' HD22 ' A' ' 805' ' ' ASN . . . -66.97 -17.27 64.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 43.52 109.32 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 822' ' ' ASP . . . . . 0.552 ' O ' HD12 ' A' ' 834' ' ' LEU . 9.3 m-20 -110.92 -28.27 8.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 70.42 109.325 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 0.99 HG23 ' O ' ' A' ' 819' ' ' TYR . 12.5 t -73.12 117.96 17.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 74.12 109.281 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 77.3 mtt180 -135.81 146.26 47.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 63.03 110.31 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.659 HG12 ' O ' ' A' ' 830' ' ' HIS . 1.9 m -101.91 148.52 7.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 60.23 109.281 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.582 HD13 ' OH ' ' A' ' 879' ' ' TYR . 3.5 mt -96.57 88.76 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 55.33 109.287 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 63.73 28.09 14.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 73.01 110.31 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 828' ' ' GLU . . . . . 0.466 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 14.4 mt-10 61.27 41.56 13.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.088 . . . . 72.42 110.316 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 45.8 t -113.52 -38.52 4.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 73.34 108.336 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 0.778 ' HE1' ' HB2' ' A' ' 855' ' ' SER . 68.5 m-70 -140.37 163.19 33.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 70.25 109.568 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 831' ' ' TYR . . . . . 0.896 ' CE1' HG12 ' A' ' 823' ' ' VAL . 0.2 OUTLIER -127.19 105.31 8.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 70.35 111.016 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 832' ' ' THR . . . . . 0.508 ' CG2' ' CE1' ' A' ' 918' ' ' PHE . 12.6 t -128.66 -174.15 3.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 74.12 110.38 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 0.783 HG22 HG22 ' A' ' 823' ' ' VAL . 12.8 t -138.16 152.05 25.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 74.33 109.239 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.633 HD22 ' HB2' ' A' ' 922' ' ' GLU . 1.5 mp -115.39 163.56 15.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 72.35 109.269 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 103.47 126.97 5.96 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.5 1.125 . . . . 71.33 111.019 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 15.5 t0 -52.49 -36.9 56.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 0.757 . . . . 71.53 109.267 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -48.66 -38.78 22.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.486 1.116 . . . . 73.54 109.287 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 838' ' ' PHE . . . . . 0.557 ' CE2' ' HB ' ' A' ' 833' ' ' VAL . 11.9 t80 -85.04 -22.91 28.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.11 . . . . 75.54 110.987 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 839' ' ' LYS . . . . . 0.41 ' NZ ' ' HB3' ' A' ' 839' ' ' LYS . 3.9 mtmp? -70.71 -28.24 64.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 74.02 109.276 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 19.2 pt-20 -95.12 -7.63 38.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.144 . . . . 73.24 110.265 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 7.6 m -80.91 -23.55 38.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 74.52 108.295 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.458 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.8 OUTLIER -122.13 -170.18 2.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 64.04 111.063 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.705 HG22 ' O ' ' A' ' 863' ' ' PHE . 12.2 m -153.66 171.53 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 64.44 109.288 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 54.2 p -149.01 131.34 15.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.138 . . . . 74.12 110.004 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 8.1 mmm180 -120.0 146.57 42.45 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 55.03 110.329 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -162.57 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.514 1.797 . . . . 62.53 111.022 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 847' ' ' HIS . . . . . . . . . . . . . 15.4 m80 74.09 75.49 0.21 Allowed Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.142 . . . . 70.11 109.6 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 160.3 40.36 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.527 1.804 . . . . 73.54 111.078 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 849' ' ' LYS . . . . . 0.473 ' CG ' ' HD2' ' A' ' 850' ' ' PRO . 6.6 ttpp -133.25 144.53 52.87 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 71.21 109.299 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 850' ' ' PRO . . . . . 0.473 ' HD2' ' CG ' ' A' ' 849' ' ' LYS . 18.3 Cg_endo -74.95 57.09 4.42 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.494 1.786 . . . . 73.23 111.001 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 25.4 mmtm -150.34 172.24 15.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 73.32 109.261 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 8.3 mm-40 54.46 50.52 15.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 64.41 110.277 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 93.3 m-85 -65.67 115.97 6.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.427 1.079 . . . . 73.05 110.997 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 95.7 p -110.43 173.8 6.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 63.23 110.002 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 855' ' ' SER . . . . . 0.778 ' HB2' ' HE1' ' A' ' 830' ' ' HIS . 41.4 m -39.36 -59.64 1.04 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 45.31 110.034 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 856' ' ' PHE . . . . . 0.739 ' CZ ' ' CG ' ' A' ' 879' ' ' TYR . 6.3 m-85 -84.63 -174.91 5.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 71.02 111.025 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -101.46 97.31 7.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 65.15 110.326 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.23 126.0 30.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 71.23 109.31 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 39.4 mmm-85 -122.94 19.81 10.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 64.44 110.282 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -173.63 155.81 2.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 72.33 109.265 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 861' ' ' LYS . . . . . 0.599 ' HG3' HG22 ' A' ' 875' ' ' ILE . 1.8 mppt? -106.3 163.94 12.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 74.45 109.313 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.465 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.3 pp -129.52 146.83 33.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 71.34 109.314 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 863' ' ' PHE . . . . . 0.705 ' O ' HG22 ' A' ' 843' ' ' VAL . 23.6 m-85 -147.08 167.81 23.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 65.12 111.0 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 864' ' ' CYS . . . . . 0.427 ' HB3' ' CZ2' ' A' ' 873' ' ' TRP . 16.2 p -67.57 141.61 56.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 74.43 108.289 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 865' ' ' ALA . . . . . 0.543 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -78.24 -14.1 59.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 64.41 109.288 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 866' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 867' ' ' GLN . 24.5 mmt-85 -62.09 166.53 4.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 74.24 110.287 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 867' ' ' GLN . . . . . 0.405 ' C ' ' O ' ' A' ' 866' ' ' ARG . 0.1 OUTLIER -38.06 -46.6 1.03 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 73.43 110.35 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 868' ' ' ASN . . . . . 0.458 ' HB3' ' CG ' ' A' ' 871' ' ' HIS . 14.0 m120 -52.52 122.77 9.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 74.45 109.294 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 5.0 t -107.77 -24.66 11.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 62.53 108.337 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 29.1 p -95.27 34.66 1.39 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 71.02 110.001 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 871' ' ' HIS . . . . . 0.502 ' CG ' ' HG2' ' A' ' 812' ' ' LYS . 1.0 OUTLIER -119.63 97.9 5.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.494 1.121 . . . . 71.35 109.604 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -103.65 129.93 51.03 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 71.21 109.301 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.442 ' NE1' ' SG ' ' A' ' 810' ' ' CYS . 20.3 m0 -94.62 -52.42 4.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 71.03 107.991 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -146.17 -140.18 3.44 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.522 1.139 . . . . 64.32 110.993 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.599 HG22 ' HG3' ' A' ' 861' ' ' LYS . 1.5 pp -137.18 176.46 7.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.454 0.738 . . . . 64.41 109.316 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.465 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.4 t60 -111.24 123.36 50.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.12 . . . . 73.32 109.592 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.538 HG22 HG12 ' A' ' 886' ' ' VAL . 1.0 OUTLIER -132.28 163.92 36.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 70.25 109.292 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 878' ' ' LYS . . . . . 0.465 ' HD2' ' CB ' ' A' ' 883' ' ' GLU . 5.4 tttt -156.36 144.52 19.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 73.53 109.289 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.739 ' CG ' ' CZ ' ' A' ' 856' ' ' PHE . 0.5 OUTLIER -146.09 164.52 31.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 75.14 110.975 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 880' ' ' LYS . . . . . 0.427 ' O ' ' C ' ' A' ' 881' ' ' THR . 9.4 mptt -39.18 -64.1 0.49 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 75.51 109.315 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 881' ' ' THR . . . . . 0.49 ' HB ' ' CE2' ' A' ' 879' ' ' TYR . 1.4 m -36.82 -74.44 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 71.31 110.427 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 882' ' ' PHE . . . . . . . . . . . . . 30.2 m-85 -141.23 168.06 20.68 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 71.25 110.988 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 883' ' ' GLU . . . . . 0.508 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 4.9 pt-20 -125.27 104.05 8.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 64.12 110.301 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.635 HD12 ' N ' ' A' ' 884' ' ' ILE . 0.3 OUTLIER -159.38 162.52 25.48 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 61.33 109.351 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 147.35 33.85 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.447 1.762 . . . . 72.04 111.019 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 0.538 HG12 HG22 ' A' ' 877' ' ' VAL . 0.2 OUTLIER -113.98 133.41 60.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 72.21 109.238 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.713 HG22 ' H ' ' A' ' 888' ' ' LYS . 1.2 mt -119.06 -176.38 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 54.42 109.276 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.713 ' H ' HG22 ' A' ' 887' ' ' ILE . 9.9 ptpt -120.88 -174.78 2.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 63.54 109.311 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 889' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -86.66 -31.74 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 74.21 109.322 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -92.85 26.0 2.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 74.42 110.306 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 891' ' ' SER . . . . . 0.554 ' CB ' HG22 ' A' ' 887' ' ' ILE . 1.0 OUTLIER -92.91 -34.52 13.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.462 1.101 . . . . 72.03 110.03 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 892' ' ' PHE . . . . . 0.648 ' CD1' HD23 ' A' ' 808' ' ' LEU . 0.6 OUTLIER -144.21 165.75 26.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 74.52 111.015 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.869 HG11 ' HZ1' ' A' ' 814' ' ' LYS . 1.2 m -97.15 164.77 2.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 73.12 109.306 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.418 HG12 ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -122.12 110.31 26.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 65.11 109.247 -179.949 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 61.8 tt0 -110.5 97.16 6.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 74.53 110.312 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -48.33 140.2 7.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 74.43 109.292 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 897' ' ' ILE . . . . . 0.429 ' CD1' ' HA ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -88.69 -8.93 10.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 71.4 109.266 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 898' ' ' ALA . . . . . 0.603 ' HB2' ' CG ' ' A' ' 802' ' ' ASP . . . -91.73 -11.69 36.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 70.42 109.276 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 899' ' ' THR . . . . . 0.645 ' OG1' HG23 ' A' ' 901' ' ' VAL . 2.4 p -135.8 -47.16 0.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.586 1.179 . . . . 55.42 110.406 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.459 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 94.46 18.96 33.94 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.467 1.104 . . . . 44.21 111.001 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 901' ' ' VAL . . . . . 0.645 HG23 ' OG1' ' A' ' 899' ' ' THR . 4.7 t -90.48 114.94 28.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.517 0.775 . . . . 63.15 109.292 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 2.2 pt20 -90.04 147.74 23.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 74.5 110.28 -179.97 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.4 m -152.97 148.57 27.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 72.33 110.399 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 904' ' ' LEU . . . . . 0.705 ' HB3' HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -137.48 116.74 12.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 60.32 109.245 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 905' ' ' TYR . . . . . 0.568 ' CD1' ' HB3' ' A' ' 910' ' ' ASP . 5.0 m-85 -100.45 169.08 9.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 73.11 111.022 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 36.9 m -112.3 -17.96 12.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 73.21 109.993 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -111.18 155.17 23.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 65.34 109.313 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 908' ' ' TRP . . . . . 0.588 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 5.8 m95 -78.98 -21.67 46.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.125 . . . . 74.13 107.979 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.08 -17.42 64.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 73.34 109.273 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 910' ' ' ASP . . . . . 0.568 ' HB3' ' CD1' ' A' ' 905' ' ' TYR . 12.1 m-20 -82.76 -11.44 58.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 73.32 109.303 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 911' ' ' PHE . . . . . 0.588 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -62.6 157.06 21.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 75.45 111.017 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 5.0 m-70 -132.08 43.14 3.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 74.52 109.585 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 913' ' ' PHE . . . . . 0.566 ' CD2' ' OH ' ' A' ' 831' ' ' TYR . 2.7 m-85 -120.63 -161.46 0.89 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 75.45 111.02 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -152.89 165.48 35.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.453 1.096 . . . . 64.35 110.319 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 915' ' ' LYS . . . . . 0.466 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 0.0 OUTLIER -69.84 127.04 31.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 63.15 109.349 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.713 HG23 ' HD2' ' A' ' 917' ' ' PRO . 14.1 mt -133.44 142.3 43.6 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.15 . . . . 70.0 109.263 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.713 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.4 Cg_endo -75.0 116.27 4.54 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.508 1.794 . . . . 43.33 110.984 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 0.561 ' CE2' HG12 ' A' ' 884' ' ' ILE . 7.4 t80 -55.99 104.92 0.15 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 72.42 110.954 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -73.83 122.08 86.71 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 73.54 109.278 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -15.07 20.99 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.454 1.765 . . . . 70.31 110.99 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -69.2 -27.19 65.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 74.52 109.291 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 922' ' ' GLU . . . . . 0.633 ' HB2' HD22 ' A' ' 834' ' ' LEU . 2.3 mt-10 -82.99 -49.71 9.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 70.33 110.307 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 923' ' ' MET . . . . . . . . . . . . . 3.1 ttm -40.73 -46.58 2.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 71.01 110.971 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 8.3 t -151.0 176.33 11.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 63.4 109.975 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 1.6 ttpm? . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.113 . . . . 44.24 109.337 179.97 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.33 -0.619 . . . . 62.32 109.33 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 43.0 m -106.72 -23.76 12.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 64.24 110.038 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 26.5 mt-30 72.8 36.12 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 72.43 110.313 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 32.6 tt0 -92.72 144.78 24.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 73.21 110.275 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -129.58 159.99 66.78 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 63.2 109.309 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 170.96 19.27 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.539 1.81 . . . . 72.35 110.984 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.5 163.39 40.92 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.105 . . . . 74.52 109.279 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -178.03 3.89 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.504 1.792 . . . . 75.45 110.934 -179.942 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.426 ' CG2' ' HA ' ' A' ' 898' ' ' ALA . 2.7 t -96.27 137.01 21.67 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 53.13 109.256 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 801' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -85.76 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.481 1.78 . . . . 75.12 110.979 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 5.3 m-20 -83.98 -177.58 6.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 73.15 109.323 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -121.44 142.07 50.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.449 1.093 . . . . 73.44 109.309 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 58.43 33.35 23.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 73.14 110.282 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 805' ' ' ASN . . . . . 0.731 HD22 ' HD2' ' A' ' 819' ' ' TYR . 3.7 t30 -127.27 146.68 50.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 62.21 109.331 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.812 ' HD2' HG22 ' A' ' 894' ' ' VAL . 16.7 ttpt -126.49 151.83 47.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 71.33 109.288 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.612 ' HG3' HD23 ' A' ' 816' ' ' LEU . 22.8 ttmt -96.5 159.21 15.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.15 . . . . 75.32 109.348 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.56 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.3 mp -129.35 146.96 51.14 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 72.41 109.284 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 809' ' ' LEU . . . . . 0.574 HD23 ' C ' ' A' ' 814' ' ' LYS . 5.9 mp -127.41 163.29 24.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 64.44 109.301 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.488 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 1.6 t -102.87 112.17 24.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 54.4 108.295 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 811' ' ' ARG . . . . . 0.554 ' HD2' HD22 ' A' ' 904' ' ' LEU . 28.5 ttt-85 -43.74 -26.49 0.25 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 74.14 110.307 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 812' ' ' LYS . . . . . 0.513 ' HD2' ' CG ' ' A' ' 871' ' ' HIS . 0.1 OUTLIER -40.85 -74.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 72.3 109.271 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 19.7 p -123.7 21.06 9.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 71.23 108.286 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.574 ' C ' HD23 ' A' ' 809' ' ' LEU . 2.7 mmmm 51.7 65.42 1.5 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.527 1.142 . . . . 54.05 109.307 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 815' ' ' ALA . . . . . 0.406 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -131.64 146.0 51.96 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.464 1.103 . . . . 74.24 109.345 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.708 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.4 tm? -40.0 137.58 0.94 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 71.14 109.293 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.509 ' N ' HD13 ' A' ' 816' ' ' LEU . . . -123.06 -44.3 2.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 51.35 109.277 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -174.98 -173.99 0.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 54.52 108.303 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 819' ' ' TYR . . . . . 0.731 ' HD2' HD22 ' A' ' 805' ' ' ASN . 49.6 m-85 -123.19 157.61 32.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 75.14 110.978 -179.963 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.613 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -79.56 -12.94 59.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 71.53 110.395 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -76.85 -7.95 56.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 75.21 109.296 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 822' ' ' ASP . . . . . 0.421 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 66.0 m-20 -123.82 -0.86 8.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 73.4 109.315 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 1.03 HG23 HG12 ' A' ' 833' ' ' VAL . 1.0 OUTLIER -92.04 122.1 43.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.148 . . . . 71.22 109.282 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 824' ' ' ARG . . . . . 0.55 ' HD3' HG22 ' A' ' 916' ' ' ILE . 29.6 mtt180 -140.39 117.5 11.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 75.41 110.337 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.615 HG12 ' O ' ' A' ' 830' ' ' HIS . 5.7 m -78.88 142.34 14.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 70.22 109.324 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.663 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.4 mt -85.56 83.19 2.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 75.01 109.298 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 16.6 mt-10 73.23 19.66 3.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.558 1.162 . . . . 73.55 110.349 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 828' ' ' GLU . . . . . 0.468 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 18.1 mt-10 66.08 33.65 7.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 71.13 110.279 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 829' ' ' CYS . . . . . 0.565 ' HB3' ' CD2' ' A' ' 830' ' ' HIS . 43.5 t -109.38 -27.56 9.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 74.44 108.31 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 0.615 ' O ' HG12 ' A' ' 825' ' ' VAL . 0.0 OUTLIER -143.59 164.35 30.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 62.32 109.615 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 831' ' ' TYR . . . . . 0.614 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 8.5 m-85 -118.91 104.85 10.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 75.03 110.997 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 832' ' ' THR . . . . . 0.708 HG22 ' HA ' ' A' ' 886' ' ' VAL . 9.8 p -135.42 164.75 27.06 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.495 1.122 . . . . 65.04 110.422 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 1.03 HG12 HG23 ' A' ' 823' ' ' VAL . 1.0 OUTLIER -135.26 165.93 29.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.45 1.094 . . . . 74.13 109.275 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.715 HD22 ' HB2' ' A' ' 922' ' ' GLU . 0.3 OUTLIER -121.83 168.58 11.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 63.33 109.313 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 835' ' ' GLY . . . . . 0.598 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 102.54 145.45 15.86 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.473 1.108 . . . . 70.24 111.002 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 8.0 p-10 -80.22 -11.77 59.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.446 0.733 . . . . 61.12 109.311 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 837' ' ' ALA . . . . . 0.422 ' O ' ' CG ' ' A' ' 840' ' ' GLU . . . -57.49 -41.01 79.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 61.11 109.314 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 838' ' ' PHE . . . . . 0.598 ' CD2' ' O ' ' A' ' 835' ' ' GLY . 0.6 OUTLIER -86.47 -22.57 26.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 55.14 111.013 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 839' ' ' LYS . . . . . 0.602 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 21.3 mtmt -59.89 -23.94 63.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 63.3 109.267 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 840' ' ' GLU . . . . . 0.422 ' CG ' ' O ' ' A' ' 837' ' ' ALA . 9.3 pt-20 -91.77 -12.05 34.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 70.14 110.298 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 79.3 m -88.51 -20.57 24.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 74.44 108.281 -179.937 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.602 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.1 OUTLIER -124.46 -172.77 2.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 41.44 111.017 179.949 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.587 HG13 ' HB2' ' A' ' 865' ' ' ALA . 7.8 m -152.23 167.18 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 64.21 109.296 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 844' ' ' SER . . . . . 0.412 ' HA ' ' O ' ' A' ' 861' ' ' LYS . 0.0 OUTLIER -135.29 116.2 14.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 61.22 110.022 -179.957 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 845' ' ' ARG . . . . . 0.507 ' HG2' ' CD1' ' A' ' 863' ' ' PHE . 6.2 mmm-85 -126.55 101.79 26.95 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 75.43 110.294 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 846' ' ' PRO . . . . . 0.402 ' O ' ' C ' ' A' ' 847' ' ' HIS . 18.2 Cg_endo -75.04 -34.28 3.91 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.482 1.78 . . . . 64.43 110.979 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 847' ' ' HIS . . . . . 0.555 ' CB ' ' HD3' ' A' ' 848' ' ' PRO . 0.6 OUTLIER -39.46 -61.85 0.93 Allowed Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.453 1.095 . . . . 74.32 109.585 179.944 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 848' ' ' PRO . . . . . 0.555 ' HD3' ' CB ' ' A' ' 847' ' ' HIS . 18.3 Cg_endo -75.01 142.25 27.59 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.546 1.814 . . . . 64.23 110.997 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 33.9 mtmt -140.76 107.84 6.45 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 73.44 109.329 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 850' ' ' PRO . . . . . 0.429 ' CD ' ' HG2' ' A' ' 861' ' ' LYS . 18.3 Cg_endo -75.0 -162.34 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.468 1.773 . . . . 64.43 110.989 -179.929 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -119.45 165.35 14.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.142 . . . . 61.2 109.317 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 35.2 tp60 73.15 63.75 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 74.22 110.289 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 853' ' ' PHE . . . . . 0.433 ' CB ' ' HE2' ' A' ' 858' ' ' LYS . 5.0 p90 -69.07 -176.31 0.86 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 72.23 111.031 179.95 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 3.8 t -117.61 -174.53 2.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 63.04 110.006 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -83.89 70.54 10.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 74.12 109.998 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 856' ' ' PHE . . . . . 0.674 ' CZ ' ' CE2' ' A' ' 879' ' ' TYR . 0.3 OUTLIER -174.12 -174.63 0.92 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 64.44 110.992 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -104.45 94.84 5.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 71.33 110.326 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 858' ' ' LYS . . . . . 0.938 ' HZ2' HG21 ' A' ' 875' ' ' ILE . 9.1 mtmt -77.18 101.49 6.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 71.04 109.29 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 14.7 ttt180 -96.58 1.99 51.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 63.31 110.285 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -178.93 143.44 0.22 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 72.04 109.295 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 861' ' ' LYS . . . . . 0.929 ' HG3' HG22 ' A' ' 875' ' ' ILE . 0.0 OUTLIER -97.99 160.95 13.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 73.31 109.315 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.557 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.1 pp -125.47 152.27 32.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 73.12 109.281 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 863' ' ' PHE . . . . . 0.557 ' CD1' ' C ' ' A' ' 862' ' ' ILE . 1.6 m-85 -150.63 177.1 10.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 74.24 110.969 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 14.1 p -73.71 127.32 32.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 71.3 108.289 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 865' ' ' ALA . . . . . 0.587 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -67.77 -13.09 61.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.087 . . . . 71.45 109.316 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -62.37 -175.44 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 75.14 110.303 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 14.2 tp60 -55.71 -51.97 65.5 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 72.33 110.282 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 3.5 m-20 -42.68 119.85 1.56 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.497 1.123 . . . . 62.03 109.291 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 3.6 t -108.37 -21.46 12.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 70.45 108.307 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 16.1 p -96.9 34.51 1.7 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 74.43 110.028 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 871' ' ' HIS . . . . . 0.513 ' CG ' ' HD2' ' A' ' 812' ' ' LYS . 63.1 t60 -125.89 111.92 15.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 75.14 109.621 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 8.0 p-10 -100.86 117.46 34.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.142 . . . . 75.4 109.35 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.488 ' CZ2' ' SG ' ' A' ' 810' ' ' CYS . 24.1 m0 -75.15 -58.33 3.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 75.14 108.001 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -153.25 -134.89 2.07 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.511 1.132 . . . . 72.33 111.006 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.938 HG21 ' HZ2' ' A' ' 858' ' ' LYS . 1.5 pp -149.69 156.69 6.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.496 0.762 . . . . 72.44 109.269 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.463 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 5.9 t-80 -106.94 107.76 18.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 70.35 109.579 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.427 HG12 ' HG2' ' A' ' 858' ' ' LYS . 19.0 m -103.6 -170.67 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 71.43 109.306 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 10.5 tmtt? -145.59 129.22 17.1 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 71.32 109.312 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.674 ' CE2' ' CZ ' ' A' ' 856' ' ' PHE . 6.9 m-85 -101.64 165.19 11.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 64.31 111.036 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 2.3 mptp? -74.3 -1.69 21.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 73.31 109.293 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -109.39 -49.27 3.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 71.31 110.391 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 882' ' ' PHE . . . . . 0.606 ' CD1' ' HE3' ' A' ' 923' ' ' MET . 6.0 m-85 -151.47 174.2 13.67 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.53 1.144 . . . . 70.12 110.966 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 883' ' ' GLU . . . . . 0.504 ' O ' HG23 ' A' ' 884' ' ' ILE . 3.1 pt-20 -121.95 113.72 19.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 64.5 110.261 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.56 HG12 ' CZ ' ' A' ' 918' ' ' PHE . 0.8 OUTLIER -156.45 160.87 30.46 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.47 1.106 . . . . 72.21 109.273 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 885' ' ' PRO . . . . . 0.444 ' HA ' ' HA ' ' A' ' 876' ' ' HIS . 18.2 Cg_endo -75.0 164.55 33.13 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.521 1.801 . . . . 75.12 111.002 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 0.708 ' HA ' HG22 ' A' ' 832' ' ' THR . 16.0 t -134.4 135.1 54.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.087 . . . . 72.14 109.272 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.691 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.7 mm -123.89 179.83 2.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 73.1 109.339 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.691 ' H ' HG22 ' A' ' 887' ' ' ILE . 0.6 OUTLIER -109.24 -170.61 1.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 62.35 109.294 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.516 HD12 ' HB2' ' A' ' 905' ' ' TYR . 0.0 OUTLIER -96.69 -30.45 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 75.23 109.319 179.969 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -93.26 6.22 48.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 70.22 110.284 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 891' ' ' SER . . . . . 0.405 ' CB ' HG22 ' A' ' 887' ' ' ILE . 41.2 t -72.25 -36.62 69.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 75.31 110.032 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -141.96 169.05 18.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 73.25 111.011 179.928 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.442 ' CG2' ' HB2' ' A' ' 809' ' ' LEU . 1.2 m -95.56 164.67 2.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 75.31 109.299 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.812 HG22 ' HD2' ' A' ' 806' ' ' LYS . 1.2 p -120.9 111.49 31.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 74.31 109.298 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 895' ' ' GLU . . . . . 0.434 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.9 tt0 -110.98 119.74 40.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 70.44 110.283 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 896' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -75.95 141.41 42.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.11 . . . . 70.54 109.289 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -89.29 -6.62 10.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 61.25 109.334 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 898' ' ' ALA . . . . . 0.426 ' HA ' ' CG2' ' A' ' 800' ' ' VAL . . . -98.53 -25.22 14.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 70.15 109.338 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 899' ' ' THR . . . . . 0.96 ' OG1' HG12 ' A' ' 901' ' ' VAL . 15.3 p -114.71 -29.19 6.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 64.21 110.355 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 900' ' ' GLY . . . . . . . . . . . . . . . 68.85 27.29 74.0 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.483 1.115 . . . . 65.52 111.0 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 901' ' ' VAL . . . . . 0.96 HG12 ' OG1' ' A' ' 899' ' ' THR . 6.1 p -111.6 126.23 68.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.445 0.732 . . . . 73.53 109.294 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 28.3 pt20 -96.93 149.59 21.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 71.33 110.305 -179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.3 m -153.87 141.9 20.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 65.34 110.411 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 904' ' ' LEU . . . . . 0.554 HD22 ' HD2' ' A' ' 811' ' ' ARG . 0.4 OUTLIER -121.32 129.6 53.19 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 64.21 109.294 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 905' ' ' TYR . . . . . 0.516 ' HB2' HD12 ' A' ' 889' ' ' ILE . 7.1 m-85 -104.82 -170.98 1.84 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 75.54 111.021 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 11.9 t -127.74 -53.11 1.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.455 1.097 . . . . 75.33 109.978 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.7 159.76 15.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 73.14 109.329 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 908' ' ' TRP . . . . . 0.597 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 49.5 m0 -72.07 -27.44 62.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 72.31 108.003 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 4.9 ptpt -69.37 -16.05 63.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 72.05 109.28 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 910' ' ' ASP . . . . . 0.431 ' CB ' ' HB3' ' A' ' 905' ' ' TYR . 1.7 m-20 -86.29 -9.72 55.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 70.12 109.247 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 911' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -62.42 156.89 21.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.437 1.086 . . . . 63.33 110.979 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 912' ' ' HIS . . . . . 0.485 ' CG ' ' O ' ' A' ' 912' ' ' HIS . 43.1 t-80 -121.24 25.17 9.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 72.42 109.581 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 33.0 m-85 -99.86 -169.24 1.71 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.103 . . . . 74.45 111.026 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -135.73 164.51 27.72 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 64.54 110.309 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 915' ' ' LYS . . . . . 0.468 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 3.3 ptpp? -81.06 126.71 31.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 75.22 109.295 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.55 HG22 ' HD3' ' A' ' 824' ' ' ARG . 20.9 mt -135.73 134.78 20.99 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.123 . . . . 62.03 109.343 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.431 ' HD3' ' HA ' ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.02 113.92 3.91 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.55 1.816 . . . . 64.03 110.995 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 0.56 ' CZ ' HG12 ' A' ' 884' ' ' ILE . 11.2 t80 -41.92 100.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.429 1.081 . . . . 74.13 111.008 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 9.8 m-20 -75.53 128.3 84.31 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 65.43 109.262 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 920' ' ' PRO . . . . . 0.523 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -74.99 -18.29 18.87 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.484 1.781 . . . . 72.13 111.011 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -64.37 -25.02 67.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 74.2 109.287 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 922' ' ' GLU . . . . . 0.715 ' HB2' HD22 ' A' ' 834' ' ' LEU . 2.2 mt-10 -82.84 -32.04 27.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 72.22 110.27 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 923' ' ' MET . . . . . 0.606 ' HE3' ' CD1' ' A' ' 882' ' ' PHE . 18.5 tpp -57.93 -63.0 1.41 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.147 . . . . 70.45 111.014 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.2 m -144.4 159.21 43.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 74.32 109.958 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 21.2 ttpp . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.105 . . . . 73.32 109.289 179.999 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 15.3 p-10 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.271 -0.641 . . . . 74.11 109.271 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 4.8 m -84.38 166.5 17.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 72.3 109.938 -179.929 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 1.7 mp0 -122.29 25.76 8.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 73.34 110.36 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 20.6 pt-20 -62.05 170.03 2.38 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 64.5 110.285 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 29.9 mmtm -107.87 154.82 40.8 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 62.23 109.267 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 177.75 8.17 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.492 1.785 . . . . 43.44 111.004 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 20.4 mtmm -96.59 163.65 19.96 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 73.01 109.328 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 134.41 17.71 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.46 1.769 . . . . 74.44 111.001 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.697 HG13 ' HD2' ' A' ' 801' ' ' PRO . 77.5 t -128.72 142.91 46.55 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 64.01 109.322 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 801' ' ' PRO . . . . . 0.697 ' HD2' HG13 ' A' ' 800' ' ' VAL . 18.3 Cg_endo -74.94 -89.7 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.47 1.774 . . . . 75.51 111.0 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 4.8 t0 -143.44 -172.29 3.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.132 . . . . 52.54 109.33 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 9.5 pttp -137.22 -179.58 5.8 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.508 1.13 . . . . 73.44 109.333 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -133.81 -52.71 0.86 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.11 . . . . 70.41 110.31 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 805' ' ' ASN . . . . . 0.619 ' CG ' ' HB2' ' A' ' 821' ' ' ALA . 1.7 t30 -126.93 150.49 49.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 73.51 109.293 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.732 ' HZ1' ' CD2' ' A' ' 912' ' ' HIS . 12.4 ttpt -124.98 151.37 45.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 71.33 109.342 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.474 ' C ' HD12 ' A' ' 808' ' ' LEU . 20.3 ttpt -96.74 163.08 13.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 70.4 109.294 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.726 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.5 mp -129.41 153.1 48.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 61.11 109.268 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 809' ' ' LEU . . . . . 0.674 HD23 ' C ' ' A' ' 814' ' ' LYS . 2.9 mp -129.95 164.36 24.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 34.34 109.338 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.403 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.7 t -100.75 107.56 19.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 60.42 108.267 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 811' ' ' ARG . . . . . 0.692 ' HD2' HD22 ' A' ' 904' ' ' LEU . 57.0 ttt180 -42.15 -27.57 0.14 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 74.34 110.3 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 812' ' ' LYS . . . . . 0.494 ' HG3' ' CG ' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -40.4 -74.61 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 64.4 109.256 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 2.3 t -125.04 22.62 7.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 53.41 108.324 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.674 ' C ' HD23 ' A' ' 809' ' ' LEU . 0.9 OUTLIER 51.03 69.19 0.68 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 74.13 109.258 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 815' ' ' ALA . . . . . 0.402 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -132.02 144.37 50.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 75.43 109.251 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.599 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.3 tm? -40.12 127.89 2.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 63.22 109.281 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.498 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -113.14 -49.17 2.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 71.13 109.287 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.4 p -176.29 -175.58 0.7 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 75.42 108.295 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 819' ' ' TYR . . . . . 0.796 ' O ' HG23 ' A' ' 823' ' ' VAL . 96.4 m-85 -123.22 146.2 48.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 75.02 110.956 -179.947 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.611 HG21 ' HE1' ' A' ' 913' ' ' PHE . 0.7 OUTLIER -72.59 -4.13 28.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 72.33 110.415 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 821' ' ' ALA . . . . . 0.619 ' HB2' ' CG ' ' A' ' 805' ' ' ASN . . . -71.19 -20.94 62.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 72.1 109.336 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 822' ' ' ASP . . . . . 0.606 ' CG ' ' CZ ' ' A' ' 838' ' ' PHE . 0.9 OUTLIER -111.0 -24.73 10.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 62.22 109.293 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 0.796 HG23 ' O ' ' A' ' 819' ' ' TYR . 12.4 t -72.74 113.67 10.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 61.43 109.287 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 824' ' ' ARG . . . . . 0.442 ' NH1' ' OE2' ' A' ' 922' ' ' GLU . 0.2 OUTLIER -129.94 123.57 31.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 74.12 110.251 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.799 HG23 ' HA ' ' A' ' 915' ' ' LYS . 3.8 m -75.91 142.46 14.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.135 . . . . 75.2 109.307 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.643 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.7 mt -92.64 82.79 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 72.51 109.315 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 36.3 mm-40 67.76 38.25 2.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 73.2 110.303 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 50.65 42.76 27.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 74.32 110.345 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 12.5 m -115.09 -39.37 3.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 72.44 108.309 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 830' ' ' HIS . . . . . . . . . . . . . 5.4 m80 -161.47 147.83 14.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 75.33 109.626 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 831' ' ' TYR . . . . . 0.559 ' HD1' HG12 ' A' ' 823' ' ' VAL . 21.3 m-85 -87.85 142.83 27.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 72.23 111.025 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 832' ' ' THR . . . . . 0.504 HG23 ' O ' ' A' ' 831' ' ' TYR . 23.3 p -156.96 126.23 6.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 52.53 110.388 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 0.581 HG21 ' CD2' ' A' ' 838' ' ' PHE . 0.2 OUTLIER -111.34 157.45 12.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 73.41 109.334 179.962 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 1.015 HD22 ' CZ ' ' A' ' 918' ' ' PHE . 0.2 OUTLIER -140.27 167.49 22.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 72.1 109.315 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 133.15 126.82 2.73 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.536 1.148 . . . . 75.03 111.038 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -55.86 -30.28 61.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 0.763 . . . . 71.23 109.312 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -66.67 -28.33 68.37 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.12 . . . . 45.33 109.279 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 838' ' ' PHE . . . . . 0.606 ' CZ ' ' CG ' ' A' ' 822' ' ' ASP . 6.2 m-85 -86.51 -22.84 26.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 74.2 111.01 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 839' ' ' LYS . . . . . 0.454 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 63.9 mttm -61.87 -29.18 70.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 73.3 109.281 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 1.5 pt-20 -95.8 -7.77 36.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.43 1.081 . . . . 62.21 110.292 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 96.0 m -87.62 -10.11 52.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 70.22 108.309 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.518 ' C ' ' HB2' ' A' ' 865' ' ' ALA . 0.2 OUTLIER -137.12 -171.66 3.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 74.4 110.987 -179.939 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.562 HG22 ' O ' ' A' ' 863' ' ' PHE . 19.2 m -142.92 168.83 13.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 62.25 109.296 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 844' ' ' SER . . . . . 0.492 ' O ' ' CZ ' ' A' ' 845' ' ' ARG . 60.0 p -133.89 120.36 20.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 71.33 109.959 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 845' ' ' ARG . . . . . 0.566 ' HG3' ' CE1' ' A' ' 863' ' ' PHE . 1.4 mmp_? -105.79 133.42 20.2 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.128 . . . . 74.11 110.312 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 846' ' ' PRO . . . . . 0.481 ' O ' ' C ' ' A' ' 847' ' ' HIS . 18.2 Cg_endo -74.98 -92.41 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.494 1.787 . . . . 54.23 110.966 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 847' ' ' HIS . . . . . 0.61 ' O ' ' CD2' ' A' ' 847' ' ' HIS . 28.9 p-80 33.19 89.26 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 74.21 109.616 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 130.12 13.0 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.5 1.79 . . . . 54.4 111.018 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 849' ' ' LYS . . . . . 0.461 ' CG ' ' HD2' ' A' ' 850' ' ' PRO . 1.1 ttpm? -141.36 144.87 35.72 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 73.41 109.297 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 850' ' ' PRO . . . . . 0.461 ' HD2' ' CG ' ' A' ' 849' ' ' LYS . 18.3 Cg_endo -75.01 -89.99 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.526 1.803 . . . . 60.5 111.003 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 14.1 mmmt 39.85 43.78 1.26 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 75.4 109.299 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 14.1 pt20 -59.14 135.22 57.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.117 . . . . 70.32 110.312 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 2.8 t80 -141.65 -174.3 4.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 74.24 111.011 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 6.6 m -63.04 -21.89 66.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 52.14 109.986 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 44.4 t -53.43 -172.22 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 64.33 109.993 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -82.99 -175.1 5.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.451 1.094 . . . . 75.21 111.028 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -90.02 94.73 9.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 71.3 110.25 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 12.2 pttm -98.86 124.58 43.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.147 . . . . 62.12 109.327 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 1.5 mpt_? -116.0 -0.79 12.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 52.12 110.283 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 860' ' ' ALA . . . . . 0.504 ' O ' ' CB ' ' A' ' 876' ' ' HIS . . . -164.1 121.33 1.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 63.1 109.241 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 861' ' ' LYS . . . . . 0.783 ' HG3' HG22 ' A' ' 875' ' ' ILE . 9.4 mptt -76.5 176.51 8.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 71.14 109.299 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.576 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.6 pp -153.77 148.26 13.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.124 . . . . 73.14 109.247 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 863' ' ' PHE . . . . . 0.576 ' CD1' ' C ' ' A' ' 862' ' ' ILE . 4.5 m-85 -144.7 177.59 8.59 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.47 1.106 . . . . 64.53 110.997 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 7.3 m -62.09 145.05 54.38 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.115 . . . . 53.15 108.283 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 865' ' ' ALA . . . . . 0.518 ' HB2' ' C ' ' A' ' 842' ' ' PHE . . . -92.69 -11.69 33.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 74.02 109.313 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -60.61 -170.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 74.12 110.29 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 49.0 mt-30 -66.47 -9.79 37.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 74.12 110.271 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 11.7 m-80 -98.93 129.59 45.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 63.02 109.275 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 36.4 t -110.36 -34.21 6.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 54.11 108.31 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 2.1 p -59.76 -15.58 21.27 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.435 1.085 . . . . 60.32 110.003 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 871' ' ' HIS . . . . . 0.494 ' CG ' ' HG3' ' A' ' 812' ' ' LYS . 3.4 m-70 -85.48 102.95 13.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 75.33 109.626 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 872' ' ' ASP . . . . . 0.483 ' CB ' ' CD2' ' A' ' 863' ' ' PHE . 1.1 p-10 -104.02 133.4 49.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 71.12 109.313 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.64 ' O ' HG23 ' A' ' 887' ' ' ILE . 33.4 m0 -77.91 -62.18 1.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 72.24 108.006 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 874' ' ' GLY . . . . . 0.82 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -164.71 -103.16 0.17 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.448 1.093 . . . . 42.41 110.997 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.82 HG23 ' O ' ' A' ' 874' ' ' GLY . 0.7 OUTLIER -163.82 175.92 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.495 0.762 . . . . 75.02 109.244 -180.0 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.504 ' CB ' ' O ' ' A' ' 860' ' ' ALA . 1.8 t60 -111.42 111.42 22.44 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.493 1.12 . . . . 71.42 109.591 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.75 HG13 HD13 ' A' ' 875' ' ' ILE . 28.5 m -107.75 -170.23 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 72.04 109.292 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 57.3 tttp -141.58 152.72 44.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 73.54 109.29 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 879' ' ' TYR . . . . . . . . . . . . . 3.1 t80 -134.72 163.39 29.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 73.41 111.016 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.89 -16.19 27.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 62.51 109.284 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 881' ' ' THR . . . . . 0.816 HG22 ' CE1' ' A' ' 882' ' ' PHE . 2.3 m -94.73 -67.88 0.83 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.533 1.146 . . . . 75.23 110.399 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 882' ' ' PHE . . . . . 0.816 ' CE1' HG22 ' A' ' 881' ' ' THR . 21.1 m-85 -148.37 173.0 13.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 63.43 110.955 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 883' ' ' GLU . . . . . 0.476 ' C ' HD13 ' A' ' 884' ' ' ILE . 10.0 pt-20 -102.49 113.02 26.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 53.12 110.317 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.856 HG21 ' CZ ' ' A' ' 918' ' ' PHE . 0.1 OUTLIER -139.54 160.19 62.51 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.509 1.131 . . . . 63.51 109.296 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 885' ' ' PRO . . . . . 0.402 ' HA ' ' HA ' ' A' ' 876' ' ' HIS . 18.2 Cg_endo -75.08 135.33 18.79 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.494 1.787 . . . . 61.21 110.992 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 0.482 ' CG2' HG21 ' A' ' 877' ' ' VAL . 2.7 t -110.86 108.36 25.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.461 1.1 . . . . 74.23 109.334 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.64 HG23 ' O ' ' A' ' 873' ' ' TRP . 2.8 mm -104.87 172.52 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.155 . . . . 73.44 109.307 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.527 ' H ' HG22 ' A' ' 887' ' ' ILE . 9.2 ptpp? -94.01 -178.5 4.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 75.52 109.282 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.652 HD13 ' O ' ' A' ' 889' ' ' ILE . 0.3 OUTLIER -96.28 -26.64 4.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 74.31 109.288 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 890' ' ' GLU . . . . . 0.416 ' CG ' ' HD3' ' A' ' 888' ' ' LYS . 8.8 pt-20 -95.59 33.86 1.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 73.53 110.319 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 891' ' ' SER . . . . . 0.492 ' OG ' ' CG ' ' A' ' 888' ' ' LYS . 0.6 OUTLIER -100.78 -60.9 1.44 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.448 1.092 . . . . 74.23 110.004 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.1 p90 -117.63 169.75 9.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.142 . . . . 75.33 111.001 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.725 HG12 HD23 ' A' ' 904' ' ' LEU . 1.4 m -95.59 169.72 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 44.12 109.277 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.726 HG13 ' HG ' ' A' ' 808' ' ' LEU . 0.3 OUTLIER -124.34 110.45 25.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 65.15 109.319 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 895' ' ' GLU . . . . . 0.452 ' N ' ' O ' ' A' ' 807' ' ' LYS . 32.3 tt0 -112.82 120.56 41.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.551 1.157 . . . . 74.41 110.357 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.477 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -70.74 141.8 51.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 74.44 109.318 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -88.52 -4.6 10.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 74.3 109.26 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.14 -11.75 22.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 42.52 109.288 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 899' ' ' THR . . . . . 0.676 ' OG1' HG23 ' A' ' 901' ' ' VAL . 1.9 p -136.16 -45.27 0.63 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 63.41 110.395 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.477 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 92.83 17.23 45.16 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.464 1.102 . . . . 71.41 110.966 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 901' ' ' VAL . . . . . 0.676 HG23 ' OG1' ' A' ' 899' ' ' THR . 6.9 t -87.53 112.7 23.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.503 0.766 . . . . 70.12 109.328 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -94.91 146.47 24.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 73.44 110.294 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 18.9 m -153.75 157.71 39.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 72.25 110.436 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 904' ' ' LEU . . . . . 0.725 HD23 HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -132.6 114.7 14.54 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 73.24 109.332 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 905' ' ' TYR . . . . . 0.618 ' HB2' HD12 ' A' ' 889' ' ' ILE . 9.6 m-30 -72.2 -169.32 0.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 75.32 110.979 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 45.7 p -121.35 -50.73 2.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 64.44 109.984 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 907' ' ' LYS . . . . . 0.492 ' HG3' ' CE3' ' A' ' 908' ' ' TRP . 0.0 OUTLIER -124.95 152.76 43.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 74.12 109.269 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 908' ' ' TRP . . . . . 0.542 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 2.7 m-90 -54.93 -43.37 73.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.11 . . . . 70.34 108.014 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 909' ' ' LYS . . . . . 0.467 ' CG ' ' HB3' ' A' ' 907' ' ' LYS . 0.2 OUTLIER -43.96 -26.94 0.32 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 64.31 109.286 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 910' ' ' ASP . . . . . 0.591 ' O ' ' CD2' ' A' ' 905' ' ' TYR . 24.9 t0 -91.33 39.23 0.99 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 70.4 109.296 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 911' ' ' PHE . . . . . 0.467 ' N ' ' O ' ' A' ' 908' ' ' TRP . 6.8 p90 -82.75 157.22 23.34 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.115 . . . . 74.11 110.973 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 912' ' ' HIS . . . . . 0.732 ' CD2' ' HZ1' ' A' ' 806' ' ' LYS . 0.0 OUTLIER -121.62 9.39 10.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 72.21 109.578 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 913' ' ' PHE . . . . . 0.645 ' CE1' ' NE2' ' A' ' 912' ' ' HIS . 61.7 m-85 -111.56 -175.08 2.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.46 1.1 . . . . 74.54 111.007 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 7.3 pt-20 -129.7 156.51 44.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 70.44 110.274 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 915' ' ' LYS . . . . . 0.799 ' HA ' HG23 ' A' ' 825' ' ' VAL . 0.0 OUTLIER -65.38 120.66 13.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.532 1.145 . . . . 73.42 109.298 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.664 HG23 ' HD2' ' A' ' 917' ' ' PRO . 10.3 mt -122.22 140.86 33.26 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 74.21 109.314 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.664 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.4 Cg_endo -74.99 110.73 3.17 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.548 1.815 . . . . 74.33 111.031 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 1.015 ' CZ ' HD22 ' A' ' 834' ' ' LEU . 2.0 t80 -43.78 116.05 0.91 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 73.41 110.988 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -93.82 128.95 39.62 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 65.21 109.293 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 920' ' ' PRO . . . . . 0.571 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.2 Cg_endo -74.99 -10.51 21.26 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.49 1.784 . . . . 72.22 110.963 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -71.8 -29.5 64.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 51.25 109.305 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 922' ' ' GLU . . . . . 0.473 ' HB2' ' CD1' ' A' ' 834' ' ' LEU . 3.5 mt-10 -79.28 -22.36 44.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.113 . . . . 74.41 110.283 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 923' ' ' MET . . . . . 0.444 ' HB2' ' CD1' ' A' ' 834' ' ' LEU . 6.0 ttp -102.3 -67.41 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 74.31 111.013 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 924' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 920' ' ' PRO . 3.8 m -39.13 153.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 74.01 110.025 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 19.5 ttmm . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 70.41 109.276 -179.999 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 24.3 t0 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.272 -0.64 . . . . 71.05 109.272 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 7.7 t -162.5 170.99 17.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.454 1.096 . . . . 75.01 110.046 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 10.0 mt-30 67.7 26.2 7.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 62.45 110.283 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -105.27 98.31 8.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 74.11 110.291 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.8 156.56 0.3 Allowed Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 74.31 109.299 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 176.76 9.47 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.481 1.78 . . . . 75.24 111.034 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 1.2 mppt? -125.2 153.7 71.76 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.444 1.09 . . . . 72.1 109.311 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 141.83 27.15 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.518 1.799 . . . . 72.44 110.989 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.447 HG21 HG22 ' A' ' 897' ' ' ILE . 2.7 t -108.5 135.95 19.96 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 73.2 109.282 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 801' ' ' PRO . . . . . 0.411 ' HD3' ' HA ' ' A' ' 800' ' ' VAL . 18.0 Cg_endo -75.09 -79.23 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.509 1.794 . . . . 43.25 110.953 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 802' ' ' ASP . . . . . 0.411 ' O ' ' CB ' ' A' ' 803' ' ' LYS . 0.0 OUTLIER -122.71 155.47 36.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 73.02 109.246 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 803' ' ' LYS . . . . . 0.411 ' CB ' ' O ' ' A' ' 802' ' ' ASP . 4.7 mttt 169.98 141.38 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 75.35 109.292 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -108.36 -37.17 6.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 64.21 110.329 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 805' ' ' ASN . . . . . 0.505 ' OD1' ' HB2' ' A' ' 821' ' ' ALA . 7.7 t30 -58.79 162.93 3.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 75.42 109.304 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.707 ' HD2' HG22 ' A' ' 894' ' ' VAL . 14.9 ttpt -129.55 149.65 51.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 72.34 109.32 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.424 ' N ' ' HG3' ' A' ' 806' ' ' LYS . 30.9 ttmt -97.1 157.06 16.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 65.43 109.301 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.819 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.2 mp -127.96 139.93 52.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 74.21 109.312 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 809' ' ' LEU . . . . . 0.56 HD23 ' C ' ' A' ' 814' ' ' LYS . 7.4 mp -118.72 167.55 11.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 65.35 109.325 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.437 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.4 t -104.12 113.82 27.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 55.33 108.353 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 811' ' ' ARG . . . . . 0.508 ' HD2' HD22 ' A' ' 904' ' ' LEU . 73.3 ttt-85 -44.7 -25.97 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 74.24 110.327 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 812' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -41.9 -74.99 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 72.23 109.307 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 4.0 m -124.46 22.17 8.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 73.44 108.307 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.56 ' C ' HD23 ' A' ' 809' ' ' LEU . 1.0 OUTLIER 50.63 67.56 0.91 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 71.41 109.297 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -134.72 151.23 50.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.152 . . . . 73.52 109.283 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.616 HD22 ' N ' ' A' ' 817' ' ' ALA . 1.7 tm? -41.27 134.64 2.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 65.35 109.306 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.616 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -125.5 -44.21 1.86 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 71.0 109.305 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 818' ' ' CYS . . . . . 0.841 ' SG ' HG11 ' A' ' 833' ' ' VAL . 1.0 OUTLIER -169.46 -169.64 0.96 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 44.32 108.312 179.957 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 87.9 m-85 -134.42 154.42 51.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 63.13 110.959 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.571 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -74.79 -15.36 60.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 65.24 110.406 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 821' ' ' ALA . . . . . 0.505 ' HB2' ' OD1' ' A' ' 805' ' ' ASN . . . -79.56 -7.29 58.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 73.24 109.311 179.927 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 822' ' ' ASP . . . . . 0.4 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 1.8 m-20 -127.43 4.71 6.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 52.13 109.278 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 0.514 ' O ' HG13 ' A' ' 823' ' ' VAL . 1.4 p -93.33 112.05 25.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 72.3 109.304 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 824' ' ' ARG . . . . . 0.588 ' HD2' HG21 ' A' ' 916' ' ' ILE . 26.3 mmt180 -116.46 118.41 32.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 75.34 110.303 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.49 ' CG1' ' CD1' ' A' ' 831' ' ' TYR . 4.7 m -87.74 135.7 24.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 72.1 109.294 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.655 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.2 mt -80.2 83.58 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.125 . . . . 71.14 109.289 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 65.7 27.94 11.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.584 1.178 . . . . 73.31 110.339 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 828' ' ' GLU . . . . . 0.568 ' HB3' ' CD2' ' A' ' 911' ' ' PHE . 13.6 mt-10 62.97 42.6 7.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 75.25 110.322 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 829' ' ' CYS . . . . . 0.505 ' SG ' ' CE1' ' A' ' 830' ' ' HIS . 8.6 t -113.35 -38.03 4.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 74.43 108.299 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 0.505 ' CE1' ' SG ' ' A' ' 829' ' ' CYS . 1.2 m80 -143.77 164.29 30.91 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 63.21 109.587 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 831' ' ' TYR . . . . . 0.49 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 8.6 m-85 -113.58 114.45 26.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 71.14 110.997 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 832' ' ' THR . . . . . 0.509 HG23 ' O ' ' A' ' 824' ' ' ARG . 0.0 OUTLIER -128.34 162.05 27.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 65.41 110.388 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 0.841 HG11 ' SG ' ' A' ' 818' ' ' CYS . 4.6 t -122.14 151.51 25.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 74.45 109.288 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.694 HD21 ' CZ ' ' A' ' 918' ' ' PHE . 13.2 mt -116.99 -176.17 2.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 73.31 109.317 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 79.04 138.89 1.61 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.478 1.111 . . . . 73.5 110.985 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 836' ' ' ASP . . . . . 0.438 ' O ' ' N ' ' A' ' 839' ' ' LYS . 13.8 t70 -69.05 -29.54 67.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 0.766 . . . . 71.24 109.305 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -49.7 -26.2 3.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 62.34 109.255 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 838' ' ' PHE . . . . . 0.59 ' CD1' ' O ' ' A' ' 838' ' ' PHE . 0.6 OUTLIER -86.25 -27.77 24.22 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 72.24 111.032 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 839' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 836' ' ' ASP . 83.5 mttt -59.64 -29.54 68.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 73.23 109.308 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -84.42 -9.41 58.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 73.4 110.301 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 1.2 t -84.7 -32.77 23.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 61.52 108.312 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.48 ' CD2' ' O ' ' A' ' 843' ' ' VAL . 1.4 p90 -130.22 -170.05 2.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 73.13 110.997 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.696 HG22 ' O ' ' A' ' 863' ' ' PHE . 2.5 m -144.42 163.9 13.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.127 . . . . 75.13 109.314 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 10.3 p -131.73 122.3 25.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 64.34 109.988 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 845' ' ' ARG . . . . . 0.825 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 24.3 mmm-85 -94.17 119.48 66.6 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.509 1.13 . . . . 74.13 110.277 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 846' ' ' PRO . . . . . 0.524 ' O ' ' CG ' ' A' ' 847' ' ' HIS . 18.4 Cg_endo -75.03 -161.96 0.14 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.516 1.798 . . . . 75.52 110.997 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 847' ' ' HIS . . . . . 0.524 ' CG ' ' O ' ' A' ' 846' ' ' PRO . 2.7 m170 88.98 152.29 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 74.14 109.572 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 149.62 36.89 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.491 1.785 . . . . 75.11 110.992 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 849' ' ' LYS . . . . . 0.519 ' HG2' ' HZ3' ' A' ' 861' ' ' LYS . 0.0 OUTLIER -141.26 125.17 10.19 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 71.02 109.299 179.974 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 850' ' ' PRO . . . . . 0.403 ' O ' ' C ' ' A' ' 851' ' ' LYS . 18.4 Cg_endo -75.02 -89.69 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.503 1.791 . . . . 74.11 111.002 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 851' ' ' LYS . . . . . 0.5 ' HB3' ' HZ1' ' A' ' 858' ' ' LYS . 50.9 mmtt 40.33 47.97 2.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 73.04 109.286 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 852' ' ' GLN . . . . . 0.4 ' C ' ' O ' ' A' ' 851' ' ' LYS . 70.1 mm-40 -38.87 104.9 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 74.05 110.282 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 853' ' ' PHE . . . . . 0.459 ' CD1' ' O ' ' A' ' 851' ' ' LYS . 2.8 m-30 -117.36 -172.94 2.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 72.33 110.967 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -120.48 -40.29 2.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.559 1.162 . . . . 45.13 109.973 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 89.2 p -45.69 -79.0 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 65.12 109.963 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 7.3 m-85 -141.73 168.33 20.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 73.33 111.019 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -90.1 103.77 16.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 72.31 110.298 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 858' ' ' LYS . . . . . 0.5 ' HZ1' ' HB3' ' A' ' 851' ' ' LYS . 16.7 pttp -105.24 101.98 11.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.107 . . . . 64.44 109.318 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 69.6 mtp180 -105.43 28.59 7.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 65.23 110.333 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 860' ' ' ALA . . . . . 0.825 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -177.89 154.8 0.94 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 74.41 109.278 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 861' ' ' LYS . . . . . 0.546 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 2.9 mptt -116.7 146.16 42.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.505 1.128 . . . . 54.54 109.328 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.611 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.2 pp -104.64 151.62 7.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 74.22 109.304 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 863' ' ' PHE . . . . . 0.696 ' O ' HG22 ' A' ' 843' ' ' VAL . 18.6 m-85 -150.38 152.54 34.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 72.25 110.989 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 864' ' ' CYS . . . . . 0.577 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 2.4 m -61.85 138.67 58.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 63.31 108.294 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -77.33 -11.96 59.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.45 1.094 . . . . 74.54 109.303 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 11.3 mmm180 -61.28 -170.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 74.1 110.288 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 42.1 tt0 -53.83 -27.35 29.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 72.45 110.275 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 8.3 m120 -97.33 100.85 12.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 74.04 109.279 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 4.4 m -109.54 -17.24 13.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 74.13 108.291 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 39.3 m -82.09 5.59 19.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 70.15 109.979 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 23.8 m-70 -114.84 116.35 28.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.091 . . . . 64.12 109.633 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 872' ' ' ASP . . . . . 0.574 ' HB3' ' CE2' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -102.35 139.68 37.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 64.55 109.277 -179.952 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.577 ' HE1' ' N ' ' A' ' 864' ' ' CYS . 0.0 OUTLIER -119.78 -0.14 10.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 75.55 107.979 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 874' ' ' GLY . . . . . 0.55 ' HA3' HD12 ' A' ' 887' ' ' ILE . . . -162.72 -163.8 16.24 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.47 1.106 . . . . 40.43 111.022 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.501 ' C ' HG23 ' A' ' 862' ' ' ILE . 0.0 OUTLIER -147.73 175.49 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.425 0.72 . . . . 74.3 109.334 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.706 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.5 t60 -114.47 103.76 11.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 71.51 109.603 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.401 ' CG1' HG12 ' A' ' 875' ' ' ILE . 1.3 m -113.63 178.07 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 61.04 109.258 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 5.0 ttpm? -124.54 139.19 54.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 73.31 109.303 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.45 ' CZ ' HG21 ' A' ' 826' ' ' ILE . 1.9 t80 -119.03 162.28 18.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 63.2 111.035 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 880' ' ' LYS . . . . . 0.42 ' N ' ' CE ' ' A' ' 880' ' ' LYS . 5.5 mmpt? -51.8 -22.41 3.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 71.31 109.306 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 32.2 m -87.76 -74.21 0.46 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 62.2 110.395 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 882' ' ' PHE . . . . . 0.588 ' CD2' ' SD ' ' A' ' 923' ' ' MET . 7.7 m-85 -150.26 173.78 13.58 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.491 1.119 . . . . 73.4 110.983 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 883' ' ' GLU . . . . . 0.422 ' HG2' ' CD2' ' A' ' 876' ' ' HIS . 26.7 tt0 -93.87 111.36 23.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 73.4 110.257 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.702 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 1.0 OUTLIER -141.95 155.21 65.8 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 74.25 109.284 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 885' ' ' PRO . . . . . 0.45 ' HB3' HG21 ' A' ' 862' ' ' ILE . 18.2 Cg_endo -74.99 108.07 2.63 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.501 1.79 . . . . 74.34 111.039 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 0.45 ' CG1' ' HB3' ' A' ' 830' ' ' HIS . 22.5 t -91.89 118.18 36.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 65.52 109.31 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.641 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.9 mm -105.1 176.69 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 74.34 109.31 -179.946 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.641 ' H ' HG22 ' A' ' 887' ' ' ILE . 13.5 ptpt -109.12 167.79 9.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.541 1.151 . . . . 60.12 109.344 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.532 HD11 ' CD2' ' A' ' 905' ' ' TYR . 4.1 tt -77.69 -21.06 13.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.108 . . . . 74.52 109.271 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 890' ' ' GLU . . . . . 0.446 ' CG ' ' HD3' ' A' ' 888' ' ' LYS . 4.5 pt-20 -96.09 14.3 24.32 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 73.54 110.325 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 891' ' ' SER . . . . . 0.484 ' CB ' HG22 ' A' ' 887' ' ' ILE . 0.7 OUTLIER -91.77 -48.14 6.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.589 1.18 . . . . 73.14 109.997 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.2 p90 -125.06 162.85 23.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 42.02 111.009 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.747 HG12 HD23 ' A' ' 904' ' ' LEU . 1.3 m -95.78 163.13 2.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 71.32 109.319 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.819 HG23 ' HG ' ' A' ' 808' ' ' LEU . 1.4 p -122.92 111.39 29.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 74.14 109.297 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 26.7 tt0 -116.07 122.61 45.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 72.23 110.321 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.457 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -71.24 143.05 50.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 62.11 109.328 179.976 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 897' ' ' ILE . . . . . 0.447 HG22 HG21 ' A' ' 800' ' ' VAL . 0.6 OUTLIER -87.85 -9.36 10.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 72.02 109.307 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -99.59 -14.55 18.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 74.04 109.33 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 10.1 p -125.91 -47.82 1.64 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.459 1.099 . . . . 64.21 110.382 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 90.33 16.68 55.07 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.553 1.158 . . . . 75.12 110.985 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 8.8 t -90.42 111.8 23.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 0.743 . . . . 71.31 109.284 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.4 pt20 -93.05 143.84 25.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 74.12 110.241 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.8 m -153.77 144.09 22.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 75.24 110.4 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 904' ' ' LEU . . . . . 0.747 HD23 HG12 ' A' ' 893' ' ' VAL . 0.4 OUTLIER -119.83 112.81 19.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.155 . . . . 74.11 109.331 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 905' ' ' TYR . . . . . 0.532 ' CD2' HD11 ' A' ' 889' ' ' ILE . 26.3 m-85 -73.54 -172.77 1.27 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 71.42 111.019 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 66.5 m -123.15 -54.34 1.81 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 73.2 110.033 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 907' ' ' LYS . . . . . 0.629 ' HZ3' ' HA ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -108.93 151.53 26.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 73.05 109.337 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 908' ' ' TRP . . . . . 0.549 ' O ' ' CG ' ' A' ' 911' ' ' PHE . 0.3 OUTLIER -75.9 -11.29 59.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.559 1.162 . . . . 64.22 107.998 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 909' ' ' LYS . . . . . 0.499 ' O ' ' CE1' ' A' ' 911' ' ' PHE . 0.0 OUTLIER -61.17 -14.84 28.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 73.32 109.296 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -86.58 10.73 14.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 73.42 109.309 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 911' ' ' PHE . . . . . 0.604 ' CD1' ' N ' ' A' ' 911' ' ' PHE . 0.0 OUTLIER -60.47 89.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 75.53 111.028 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 55.8 t60 -109.82 37.03 2.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 72.33 109.588 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 913' ' ' PHE . . . . . 0.407 ' HE2' ' HG1' ' A' ' 820' ' ' THR . 32.9 m-85 -102.96 -89.8 0.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 75.01 110.952 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 914' ' ' GLU . . . . . 0.432 ' HG3' ' CG1' ' A' ' 916' ' ' ILE . 12.1 pt-20 -170.98 147.61 2.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 75.14 110.342 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 7.8 ptpt -85.98 122.8 30.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 71.12 109.346 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.588 HG21 ' HD2' ' A' ' 824' ' ' ARG . 2.2 mt -130.89 113.95 16.38 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 71.33 109.301 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 917' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 110.44 3.12 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.539 1.81 . . . . 75.13 111.022 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 0.702 ' HZ ' HG21 ' A' ' 884' ' ' ILE . 1.3 t80 -38.46 123.95 1.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 44.31 111.033 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -106.48 140.09 20.97 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 71.44 109.285 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 920' ' ' PRO . . . . . 0.463 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -75.01 -11.27 21.45 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.529 1.805 . . . . 72.32 111.0 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -77.18 -25.61 52.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 72.51 109.324 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -81.07 -52.5 7.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 74.31 110.312 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 923' ' ' MET . . . . . 0.588 ' SD ' ' CD2' ' A' ' 882' ' ' PHE . 25.3 ttm -41.38 -58.72 1.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 73.01 111.006 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.5 p -79.34 141.82 36.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.091 . . . . 72.21 110.012 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 925' ' ' LYS . . . . . 0.403 ' HB3' ' NZ ' ' A' ' 925' ' ' LYS . 1.1 ttpm? . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 74.43 109.316 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.277 -0.638 . . . . 62.25 109.277 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 50.9 m -105.66 138.83 41.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 71.54 109.992 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 9.3 mm-40 -81.22 -3.44 52.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 73.44 110.316 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -64.49 138.53 58.46 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.447 1.092 . . . . 61.15 110.293 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 1.1 mmpp? -123.01 160.61 48.75 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 75.41 109.287 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 176.08 10.37 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.499 1.789 . . . . 63.23 110.995 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.03 154.9 39.23 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 73.2 109.334 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 145.71 31.83 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.48 1.779 . . . . 62.5 110.996 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.702 HG13 ' HD2' ' A' ' 801' ' ' PRO . 77.6 t -109.79 142.94 26.88 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 74.44 109.293 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 801' ' ' PRO . . . . . 0.702 ' HD2' HG13 ' A' ' 800' ' ' VAL . 18.1 Cg_endo -75.04 -89.19 0.0 OUTLIER 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.469 1.773 . . . . 62.21 110.986 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -81.4 -176.73 6.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.118 . . . . 74.51 109.277 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 8.2 pttm -156.83 149.87 23.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 51.34 109.257 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 23.9 mm-40 -139.91 -173.23 3.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.467 1.104 . . . . 23.55 110.259 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 805' ' ' ASN . . . . . 0.846 ' HB2' ' HB2' ' A' ' 821' ' ' ALA . 7.7 p30 -59.53 164.34 3.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 75.04 109.298 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.688 ' H ' HG22 ' A' ' 820' ' ' THR . 21.1 ttpt -122.64 149.18 44.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.434 1.084 . . . . 64.12 109.322 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.552 ' HG3' ' CE1' ' A' ' 819' ' ' TYR . 25.8 ttpt -96.75 148.32 23.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 73.21 109.288 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.46 ' O ' HD12 ' A' ' 809' ' ' LEU . 5.3 mp -117.07 157.35 26.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 73.5 109.334 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 809' ' ' LEU . . . . . 0.539 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.2 mp -134.86 167.49 20.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.475 1.109 . . . . 40.23 109.266 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.458 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 10.0 t -103.93 109.74 21.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.14 . . . . 71.34 108.333 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 34.0 ttt-85 -44.15 -26.05 0.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 70.52 110.251 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 812' ' ' LYS . . . . . 0.541 ' HD3' ' CD2' ' A' ' 871' ' ' HIS . 3.3 mmmt -42.36 -78.52 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 63.24 109.285 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 71.7 m -119.03 19.92 12.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 73.54 108.341 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.769 ' HZ1' HG11 ' A' ' 893' ' ' VAL . 0.0 OUTLIER 52.08 70.9 0.5 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 74.51 109.302 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -138.0 148.31 45.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 73.44 109.28 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.581 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.6 tm? -40.44 134.0 1.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 54.33 109.293 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.757 ' HB1' ' CH2' ' A' ' 873' ' ' TRP . . . -126.24 -44.57 1.73 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.125 . . . . 72.3 109.283 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 818' ' ' CYS . . . . . 0.536 ' HB2' HG11 ' A' ' 833' ' ' VAL . 2.6 p -170.18 -173.02 1.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 50.4 108.309 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 819' ' ' TYR . . . . . 0.552 ' CE1' ' HG3' ' A' ' 807' ' ' LYS . 90.5 m-85 -136.2 147.72 47.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 73.54 111.003 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.688 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -65.32 -14.02 59.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 61.24 110.367 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 821' ' ' ALA . . . . . 0.846 ' HB2' ' HB2' ' A' ' 805' ' ' ASN . . . -81.15 -8.11 59.7 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.49 1.119 . . . . 73.04 109.264 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 83.0 m-20 -123.74 1.12 8.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 73.24 109.296 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 0.803 HG23 HG22 ' A' ' 833' ' ' VAL . 0.9 OUTLIER -95.04 130.04 44.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 72.02 109.31 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 1.3 mpt_? -145.87 117.56 8.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 74.21 110.301 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.608 HG23 ' C ' ' A' ' 830' ' ' HIS . 5.3 p -79.29 153.7 4.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 33.44 109.299 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.583 HG22 ' O ' ' A' ' 826' ' ' ILE . 5.1 mt -89.76 82.05 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 75.24 109.33 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 827' ' ' GLU . . . . . 0.545 ' CG ' ' O ' ' A' ' 826' ' ' ILE . 4.8 pt-20 50.64 35.4 11.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 72.02 110.327 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 828' ' ' GLU . . . . . 0.457 ' H ' HG13 ' A' ' 825' ' ' VAL . 20.8 mt-10 76.18 28.45 0.81 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 75.23 110.279 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 829' ' ' CYS . . . . . 0.436 ' O ' ' ND1' ' A' ' 830' ' ' HIS . 35.2 t -93.94 -45.98 7.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 65.41 108.284 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 0.62 ' CD2' ' CG2' ' A' ' 886' ' ' VAL . 1.6 m80 -170.37 138.69 1.59 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 71.15 109.624 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 831' ' ' TYR . . . . . 0.527 ' CD1' ' HB ' ' A' ' 825' ' ' VAL . 19.3 m-85 -79.33 123.75 27.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 75.22 111.015 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 832' ' ' THR . . . . . 0.587 HG22 ' HA ' ' A' ' 886' ' ' VAL . 21.3 p -129.26 169.33 14.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 73.42 110.41 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 0.803 HG22 HG23 ' A' ' 823' ' ' VAL . 2.7 t -131.99 149.93 33.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 53.22 109.31 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.952 HD22 ' CE1' ' A' ' 918' ' ' PHE . 0.0 OUTLIER -131.52 167.22 19.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 63.41 109.29 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 109.55 135.2 7.16 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.475 1.109 . . . . 62.12 111.029 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 7.5 m-20 -59.84 -21.21 60.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 0.764 . . . . 64.31 109.347 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -64.91 -38.26 90.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 61.31 109.302 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 6.3 t80 -84.52 -19.79 32.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 42.34 110.998 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 44.0 mttm -59.45 -41.26 89.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 62.23 109.31 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.0 pt-20 -85.67 -8.16 58.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 72.1 110.298 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 63.0 m -76.81 -25.68 53.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 63.1 108.325 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.455 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 1.0 OUTLIER -131.02 -170.3 2.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 53.34 110.978 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.455 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 4.5 m -152.49 172.23 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 70.15 109.303 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 27.1 p -148.94 120.34 7.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 70.42 110.002 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 845' ' ' ARG . . . . . 0.71 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 13.2 mmm180 -103.47 147.47 34.25 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.131 . . . . 73.2 110.344 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -162.54 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.461 1.769 . . . . 64.25 110.953 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 847' ' ' HIS . . . . . . . . . . . . . 11.5 m-70 67.08 87.58 0.12 Allowed Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 34.43 109.601 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.99 -162.59 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.451 1.763 . . . . 65.25 111.051 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 30.6 mmtm -132.31 160.04 69.72 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 64.21 109.319 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -11.37 21.55 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.48 1.779 . . . . 30.12 111.009 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 27.8 mmtp -83.66 121.84 27.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 72.13 109.308 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 4.2 tp60 -126.18 148.7 49.37 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 74.25 110.297 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -103.82 -177.44 3.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 72.14 110.963 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -105.6 -43.83 4.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 61.34 110.04 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 69.8 m -71.0 -57.88 4.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.156 . . . . 64.34 110.008 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 856' ' ' PHE . . . . . 0.595 ' CE1' ' OH ' ' A' ' 879' ' ' TYR . 5.4 m-85 -112.56 173.57 6.31 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.561 1.163 . . . . 72.42 111.051 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 857' ' ' GLU . . . . . 0.754 ' C ' HG22 ' A' ' 877' ' ' VAL . 2.9 pt-20 -145.81 107.41 4.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 74.32 110.31 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 858' ' ' LYS . . . . . 0.463 ' HD3' HG21 ' A' ' 875' ' ' ILE . 10.8 pttp -93.58 143.87 25.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 72.54 109.296 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 80.5 mtt-85 -133.29 9.02 4.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 70.12 110.27 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 860' ' ' ALA . . . . . 0.71 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -172.48 154.36 3.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 41.34 109.307 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 861' ' ' LYS . . . . . 0.557 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 0.0 OUTLIER -98.85 135.74 39.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 72.41 109.291 -179.965 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.481 HD11 ' HB2' ' A' ' 873' ' ' TRP . 1.4 pp -109.42 136.66 44.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 72.34 109.321 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 863' ' ' PHE . . . . . 0.557 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 27.0 m-85 -135.63 177.37 7.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 74.04 110.969 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 864' ' ' CYS . . . . . 0.438 ' SG ' ' CG ' ' A' ' 866' ' ' ARG . 15.6 t -75.14 133.9 41.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 70.33 108.298 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 865' ' ' ALA . . . . . 0.426 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -67.21 -14.9 63.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 40.01 109.277 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 866' ' ' ARG . . . . . 0.438 ' CG ' ' SG ' ' A' ' 864' ' ' CYS . 12.8 mmm180 -64.92 -177.42 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 75.44 110.32 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 30.7 mt-30 -55.5 -29.54 59.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 64.4 110.261 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 -87.65 104.05 16.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 53.23 109.292 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 4.4 t -108.07 -21.99 12.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 55.11 108.288 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 1.9 m -65.24 -11.22 38.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 64.2 110.008 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 871' ' ' HIS . . . . . 0.541 ' CD2' ' HD3' ' A' ' 812' ' ' LYS . 11.6 t-80 -88.52 118.91 28.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 63.13 109.609 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 5.4 p-10 -103.93 105.89 16.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 73.54 109.313 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.757 ' CH2' ' HB1' ' A' ' 817' ' ' ALA . 36.5 m0 -61.91 -37.41 84.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 75.2 108.036 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 874' ' ' GLY . . . . . 0.635 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -169.07 -119.73 0.5 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.532 1.145 . . . . 51.14 111.005 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.803 HD13 HG23 ' A' ' 877' ' ' VAL . 2.0 pp -158.38 157.26 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.507 0.769 . . . . 73.01 109.3 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.466 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.4 t60 -91.15 103.7 16.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 62.31 109.603 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.803 HG23 HD13 ' A' ' 875' ' ' ILE . 2.3 t -108.6 156.7 9.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 74.13 109.293 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 67.2 tttt -135.39 144.12 46.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 73.35 109.292 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.595 ' OH ' ' CE1' ' A' ' 856' ' ' PHE . 2.8 m-30 -113.0 164.39 13.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 71.54 111.06 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 880' ' ' LYS . . . . . 0.447 ' CD ' ' N ' ' A' ' 880' ' ' LYS . 2.4 mptp? -71.75 -6.29 40.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 1.15 . . . . 73.42 109.271 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 881' ' ' THR . . . . . 0.587 HG23 ' CD2' ' A' ' 882' ' ' PHE . 5.3 t -101.03 -49.93 3.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 62.42 110.406 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 882' ' ' PHE . . . . . 0.601 ' CB ' ' HE2' ' A' ' 923' ' ' MET . 43.8 m-85 -148.44 173.88 12.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 65.55 111.006 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 883' ' ' GLU . . . . . 0.495 ' O ' HG23 ' A' ' 884' ' ' ILE . 10.4 pt-20 -122.9 110.98 16.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.118 . . . . 74.03 110.331 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.551 ' O ' HD12 ' A' ' 884' ' ' ILE . 1.1 pp -156.96 145.75 14.77 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 72.15 109.307 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 885' ' ' PRO . . . . . 0.418 ' HD3' ' HA ' ' A' ' 884' ' ' ILE . 18.5 Cg_endo -75.02 154.21 42.24 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.518 1.799 . . . . 75.33 111.054 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 0.62 ' CG2' ' CD2' ' A' ' 830' ' ' HIS . 0.1 OUTLIER -121.13 141.97 39.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 63.1 109.288 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.713 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.7 mm -125.5 179.81 2.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 73.53 109.332 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.845 ' HZ2' ' HE1' ' A' ' 908' ' ' TRP . 0.0 OUTLIER -114.41 168.7 9.63 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 64.25 109.314 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.507 HD12 ' HA ' ' A' ' 908' ' ' TRP . 6.4 tt -78.81 -27.97 13.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.103 . . . . 40.42 109.262 -179.931 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 7.0 pt-20 -97.44 29.42 3.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 72.11 110.306 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 2.9 m -105.69 -27.37 11.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 72.44 110.007 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -141.1 174.18 10.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 75.23 111.016 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.769 HG11 ' HZ1' ' A' ' 814' ' ' LYS . 1.0 OUTLIER -110.67 169.85 3.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 74.34 109.28 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.415 ' CG1' ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -123.96 106.24 16.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 54.14 109.31 179.962 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 895' ' ' GLU . . . . . 0.461 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.5 tt0 -104.3 100.89 10.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 75.14 110.315 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.451 ' CB ' ' OG1' ' A' ' 899' ' ' THR . 0.3 OUTLIER -56.13 140.01 45.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.506 1.129 . . . . 63.04 109.315 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.84 -10.47 10.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 63.52 109.293 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.42 -12.94 20.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 70.33 109.298 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 899' ' ' THR . . . . . 0.756 ' OG1' HG12 ' A' ' 901' ' ' VAL . 29.1 p -126.99 -46.48 1.53 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.153 . . . . 52.54 110.406 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 85.89 24.22 42.55 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.538 1.149 . . . . 75.21 110.972 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 901' ' ' VAL . . . . . 0.756 HG12 ' OG1' ' A' ' 899' ' ' THR . 1.5 p -102.81 107.42 21.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.531 0.783 . . . . 65.22 109.265 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.7 pt20 -81.55 146.1 30.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 73.53 110.303 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -153.87 158.97 41.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 70.31 110.386 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 904' ' ' LEU . . . . . 0.691 HD23 HG12 ' A' ' 893' ' ' VAL . 0.1 OUTLIER -130.22 120.96 25.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.145 . . . . 73.31 109.266 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 19.4 m-85 -81.77 147.3 29.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 72.4 110.98 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 75.7 m -80.01 -68.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 74.23 109.993 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 907' ' ' LYS . . . . . 0.625 ' HZ3' ' HA ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -105.16 160.3 15.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 74.32 109.266 -179.969 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 908' ' ' TRP . . . . . 0.845 ' HE1' ' HZ2' ' A' ' 888' ' ' LYS . 2.0 m-90 -65.99 -19.26 65.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 73.11 108.035 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 12.7 mtpt -54.52 -38.3 66.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.465 1.103 . . . . 72.53 109.304 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 13.7 m-20 -89.4 42.55 1.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 75.52 109.3 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 3.9 p90 -65.64 157.13 30.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 75.32 110.984 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 912' ' ' HIS . . . . . 0.415 ' C ' ' CD1' ' A' ' 913' ' ' PHE . 15.5 t-80 -123.57 8.65 8.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 70.13 109.593 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 913' ' ' PHE . . . . . 0.415 ' CD1' ' C ' ' A' ' 912' ' ' HIS . 1.9 m-85 -123.04 -170.8 2.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 61.44 111.002 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 8.1 pt-20 -128.58 177.8 6.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 63.44 110.284 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.88 121.42 28.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 73.22 109.264 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.594 HG23 ' HD2' ' A' ' 917' ' ' PRO . 32.9 mt -134.16 140.97 37.7 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 74.3 109.303 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.594 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.01 125.87 9.59 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.521 1.801 . . . . 72.1 110.978 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 0.952 ' CE1' HD22 ' A' ' 834' ' ' LEU . 0.6 OUTLIER -66.74 105.94 1.71 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 73.34 111.034 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.73 134.73 96.12 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 70.42 109.317 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 920' ' ' PRO . . . . . 0.504 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.06 -15.08 20.8 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.502 1.791 . . . . 71.44 110.96 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -72.85 -25.59 61.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 53.21 109.348 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 922' ' ' GLU . . . . . 0.613 ' HB2' HD13 ' A' ' 834' ' ' LEU . 1.7 mm-40 -87.65 -49.2 7.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 73.55 110.267 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 923' ' ' MET . . . . . 0.606 ' CG ' ' CE1' ' A' ' 918' ' ' PHE . 9.8 mtt -43.04 -52.85 5.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 74.54 111.028 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 6.6 m -150.03 179.6 7.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.555 1.159 . . . . 74.34 110.015 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 30.6 ttpt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 61.42 109.329 179.952 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 1.9 p30 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.313 -0.625 . . . . 64.35 109.313 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 2.5 m -154.51 168.04 28.06 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.56 1.162 . . . . 72.22 110.006 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 15.2 mm100 -120.93 30.2 6.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 62.02 110.328 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 37.2 tt0 -100.36 106.91 18.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 72.54 110.319 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 25.5 mmtt -73.08 161.06 81.19 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 73.41 109.297 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 170.43 20.43 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.461 1.769 . . . . 65.32 110.943 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 798' ' ' LYS . . . . . 0.466 ' O ' ' HG3' ' A' ' 798' ' ' LYS . 0.0 OUTLIER -103.33 121.6 48.09 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 74.42 109.295 179.965 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 799' ' ' PRO . . . . . 0.405 ' N ' ' HD3' ' A' ' 798' ' ' LYS . 18.2 Cg_endo -75.0 134.24 17.57 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.505 1.792 . . . . 75.43 110.981 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 800' ' ' VAL . . . . . 0.68 HG13 ' HD2' ' A' ' 801' ' ' PRO . 78.1 t -113.86 142.18 27.39 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.501 1.126 . . . . 72.53 109.26 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 801' ' ' PRO . . . . . 0.68 ' HD2' HG13 ' A' ' 800' ' ' VAL . 18.3 Cg_endo -75.05 -89.12 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.509 1.794 . . . . 73.03 110.979 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -108.16 -174.31 2.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 65.34 109.322 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -107.2 163.15 13.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 74.04 109.322 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -179.74 172.15 1.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 75.11 110.286 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 805' ' ' ASN . . . . . . . . . . . . . 3.4 t30 -70.43 146.37 50.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 72.13 109.305 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 806' ' ' LYS . . . . . 0.792 ' HD2' HG12 ' A' ' 894' ' ' VAL . 13.6 ttpt -126.04 150.74 47.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 71.1 109.291 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 807' ' ' LYS . . . . . 0.545 ' HG3' HD23 ' A' ' 816' ' ' LEU . 15.9 ttpt -97.04 158.8 15.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 72.31 109.321 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 808' ' ' LEU . . . . . 0.406 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 4.4 mp -125.41 155.13 40.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 74.25 109.311 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 809' ' ' LEU . . . . . 0.494 ' HB2' HG22 ' A' ' 893' ' ' VAL . 3.8 mp -132.24 168.23 18.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 75.34 109.311 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 810' ' ' CYS . . . . . 0.424 ' C ' ' N ' ' A' ' 812' ' ' LYS . 0.1 OUTLIER -104.79 105.08 15.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 63.34 108.264 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 811' ' ' ARG . . . . . 0.4 ' HA ' ' CD ' ' A' ' 814' ' ' LYS . 0.0 OUTLIER -41.81 -26.76 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 63.04 110.281 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 812' ' ' LYS . . . . . 0.562 ' HD2' ' CD2' ' A' ' 871' ' ' HIS . 0.3 OUTLIER -41.67 -78.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 75.4 109.31 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 6.4 m -117.27 17.27 14.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 74.22 108.314 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 814' ' ' LYS . . . . . 0.466 ' C ' HD23 ' A' ' 809' ' ' LEU . 0.0 OUTLIER 55.36 69.56 0.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 74.14 109.288 -179.977 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 815' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -136.54 144.12 44.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 43.13 109.309 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 816' ' ' LEU . . . . . 0.656 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.1 tm? -39.94 135.91 1.21 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 64.34 109.327 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 817' ' ' ALA . . . . . 0.564 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -122.03 -42.71 2.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 74.13 109.304 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 5.3 p -177.68 -172.79 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.098 . . . . 74.32 108.294 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 819' ' ' TYR . . . . . 0.442 ' CE2' ' HB2' ' A' ' 807' ' ' LYS . 80.3 m-85 -126.8 145.48 50.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.11 . . . . 71.34 111.004 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 820' ' ' THR . . . . . 0.564 ' HA ' HG12 ' A' ' 823' ' ' VAL . 0.6 OUTLIER -61.06 -25.46 66.96 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 73.5 110.421 -179.982 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -68.59 -10.36 55.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 53.33 109.296 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 822' ' ' ASP . . . . . 0.469 ' O ' HD12 ' A' ' 834' ' ' LEU . 61.7 m-20 -114.44 -25.08 8.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 73.53 109.325 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 823' ' ' VAL . . . . . 1.038 HG23 HG12 ' A' ' 833' ' ' VAL . 0.5 OUTLIER -73.01 123.2 27.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 60.21 109.351 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 824' ' ' ARG . . . . . 0.417 ' NH1' ' OE1' ' A' ' 922' ' ' GLU . 0.7 OUTLIER -143.28 118.81 10.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 74.31 110.323 -179.977 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 825' ' ' VAL . . . . . 0.428 ' CG2' ' HA ' ' A' ' 915' ' ' LYS . 4.5 m -75.76 146.3 9.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 72.44 109.305 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 826' ' ' ILE . . . . . 0.703 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.5 mt -87.19 83.11 2.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.546 1.154 . . . . 64.05 109.302 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 34.0 mt-10 57.55 30.25 18.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 74.34 110.279 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 828' ' ' GLU . . . . . 0.461 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 34.7 mt-10 68.24 45.83 1.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 64.31 110.306 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 2.5 t -114.67 -39.39 3.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.557 1.161 . . . . 75.21 108.304 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 830' ' ' HIS . . . . . 0.7 ' HB3' HG13 ' A' ' 886' ' ' VAL . 71.2 m-70 -157.1 164.15 38.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 73.02 109.577 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 831' ' ' TYR . . . . . . . . . . . . . 15.3 m-85 -102.53 102.33 12.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.095 . . . . 75.31 111.013 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 13.0 p -130.85 141.14 50.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 70.14 110.411 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 833' ' ' VAL . . . . . 1.038 HG12 HG23 ' A' ' 823' ' ' VAL . 1.2 m -112.22 168.62 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 62.14 109.301 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 834' ' ' LEU . . . . . 0.831 HD22 ' HB2' ' A' ' 922' ' ' GLU . 0.2 OUTLIER -125.52 167.84 14.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 60.03 109.318 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 835' ' ' GLY . . . . . 0.6 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 114.55 142.42 7.92 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.494 1.121 . . . . 44.13 111.016 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 12.0 p-10 -82.75 -13.13 56.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 0.761 . . . . 62.2 109.334 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -57.53 -40.95 79.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.162 . . . . 72.41 109.284 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 838' ' ' PHE . . . . . 0.6 ' CD2' ' O ' ' A' ' 835' ' ' GLY . 1.1 p90 -86.48 -19.8 29.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 70.01 111.005 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 839' ' ' LYS . . . . . 0.55 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 1.9 mtmp? -62.21 -23.87 66.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 65.11 109.319 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -100.43 -7.91 23.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 75.5 110.257 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 86.6 m -89.22 -20.69 23.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 72.32 108.304 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 842' ' ' PHE . . . . . 0.55 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.9 OUTLIER -113.16 -170.35 1.66 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.546 1.154 . . . . 73.41 111.015 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 843' ' ' VAL . . . . . 0.468 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 9.1 m -148.62 172.95 1.79 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.453 1.095 . . . . 72.55 109.294 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 72.7 p -137.4 138.14 39.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 63.4 109.986 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 845' ' ' ARG . . . . . 0.499 ' HG3' ' CE1' ' A' ' 863' ' ' PHE . 11.0 mmm-85 -124.52 161.16 49.74 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 54.35 110.328 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -88.4 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.492 1.785 . . . . 62.14 110.994 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 847' ' ' HIS . . . . . . . . . . . . . 51.9 m80 -138.17 77.75 35.72 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 73.3 109.577 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 -79.18 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.478 1.778 . . . . 55.43 111.011 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 6.5 ttpm? -134.24 108.29 11.36 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 73.34 109.325 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 850' ' ' PRO . . . . . 0.478 ' HA ' ' CE ' ' A' ' 861' ' ' LYS . 18.3 Cg_endo -75.03 145.09 30.93 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.502 1.79 . . . . 75.51 111.001 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 36.8 mttp -90.36 -176.42 4.8 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.544 1.153 . . . . 74.42 109.314 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 64.5 tp60 -69.71 -75.27 0.12 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 75.4 110.285 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 49.6 t80 -140.29 169.57 17.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 71.11 111.008 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 854' ' ' SER . . . . . 0.422 ' CB ' ' HD3' ' A' ' 858' ' ' LYS . 3.2 t -161.54 164.79 29.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 72.14 109.999 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 1.4 t -57.06 -70.6 0.12 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 64.44 110.004 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -88.44 -176.18 5.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.157 . . . . 63.42 111.011 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 13.6 mt-10 -90.14 111.93 23.24 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.129 . . . . 70.23 110.295 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 858' ' ' LYS . . . . . 0.641 ' HZ1' ' HE3' ' A' ' 861' ' ' LYS . 0.0 OUTLIER -108.09 120.59 42.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 72.22 109.344 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.09 -5.21 10.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 75.51 110.312 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 860' ' ' ALA . . . . . 0.459 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -140.83 116.42 10.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 74.1 109.325 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 861' ' ' LYS . . . . . 0.641 ' HE3' ' HZ1' ' A' ' 858' ' ' LYS . 4.5 mptt -88.19 123.19 32.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 53.53 109.31 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 862' ' ' ILE . . . . . 0.551 HG23 ' HB2' ' A' ' 876' ' ' HIS . 1.5 pt -88.23 168.0 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 64.23 109.311 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 863' ' ' PHE . . . . . 0.499 ' CE1' ' HG3' ' A' ' 845' ' ' ARG . 87.9 m-85 -158.86 176.71 12.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.574 1.171 . . . . 71.53 110.979 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 864' ' ' CYS . . . . . 0.4 ' HB2' ' NE1' ' A' ' 873' ' ' TRP . 7.7 t -80.56 142.85 33.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 74.42 108.266 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 865' ' ' ALA . . . . . 0.45 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -81.17 -15.68 55.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.097 . . . . 73.22 109.324 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 3.9 mmp_? -59.66 166.94 2.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 74.21 110.316 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 72.8 mt-30 -41.55 -29.56 0.17 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 73.41 110.292 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 868' ' ' ASN . . . . . 0.422 ' HB3' ' CB ' ' A' ' 871' ' ' HIS . 9.7 m120 -54.43 126.04 21.87 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.108 . . . . 64.12 109.319 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 8.9 p -104.99 -44.59 4.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 72.43 108.307 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -90.98 34.69 0.91 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.142 . . . . 41.13 110.013 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 871' ' ' HIS . . . . . 0.562 ' CD2' ' HD2' ' A' ' 812' ' ' LYS . 7.2 t-160 -115.34 107.18 14.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 75.45 109.59 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 17.3 t0 -103.51 129.96 50.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 72.33 109.294 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 873' ' ' TRP . . . . . 0.45 ' CD1' ' NE2' ' A' ' 871' ' ' HIS . 10.2 m0 -81.79 -49.71 10.09 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.955 -1.128 . . . . 72.32 107.955 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 874' ' ' GLY . . . . . 0.401 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -164.15 -119.09 0.47 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.541 1.15 . . . . 45.43 111.001 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 875' ' ' ILE . . . . . 0.526 HG22 ' HG3' ' A' ' 861' ' ' LYS . 1.3 pp -153.57 172.7 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.54 0.788 . . . . 64.33 109.265 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 876' ' ' HIS . . . . . 0.551 ' HB2' HG23 ' A' ' 862' ' ' ILE . 0.9 OUTLIER -119.96 109.28 15.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 62.23 109.596 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 877' ' ' VAL . . . . . 0.472 HG23 ' N ' ' A' ' 878' ' ' LYS . 1.2 m -114.98 -172.93 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 74.14 109.345 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 878' ' ' LYS . . . . . 0.472 ' N ' HG23 ' A' ' 877' ' ' VAL . 14.5 tttp -114.92 137.46 51.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 74.04 109.287 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 879' ' ' TYR . . . . . 0.724 ' CB ' HD11 ' A' ' 884' ' ' ILE . 10.0 t80 -121.61 165.59 15.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 74.44 111.0 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 880' ' ' LYS . . . . . 0.59 ' O ' ' CD2' ' A' ' 882' ' ' PHE . 0.8 OUTLIER -42.84 107.22 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 63.23 109.333 179.948 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 881' ' ' THR . . . . . 0.649 HG23 ' O ' ' A' ' 881' ' ' THR . 5.0 t 34.92 39.28 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 1.107 . . . . 71.15 110.336 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 882' ' ' PHE . . . . . 0.59 ' CD2' ' O ' ' A' ' 880' ' ' LYS . 18.2 m-85 -146.06 150.1 35.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.136 . . . . 75.02 110.94 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 37.4 tt0 -118.58 101.04 7.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 71.12 110.334 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 884' ' ' ILE . . . . . 0.739 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 0.9 OUTLIER -151.04 145.32 17.99 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 73.21 109.309 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 885' ' ' PRO . . . . . 0.405 ' HD3' ' HA ' ' A' ' 884' ' ' ILE . 18.3 Cg_endo -75.0 164.16 33.91 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.472 1.775 . . . . 75.53 111.045 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 886' ' ' VAL . . . . . 0.7 HG13 ' HB3' ' A' ' 830' ' ' HIS . 3.6 t -116.98 112.25 38.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 74.44 109.325 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 887' ' ' ILE . . . . . 0.715 HG22 ' H ' ' A' ' 888' ' ' LYS . 3.0 mm -105.01 -179.58 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 74.24 109.275 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 888' ' ' LYS . . . . . 0.715 ' H ' HG22 ' A' ' 887' ' ' ILE . 0.0 OUTLIER -118.24 -166.36 1.21 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 74.03 109.296 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 889' ' ' ILE . . . . . 0.481 HD11 ' CD2' ' A' ' 905' ' ' TYR . 2.1 tp -92.39 -40.12 11.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.117 . . . . 64.22 109.313 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -90.88 35.97 0.9 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 73.24 110.289 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 891' ' ' SER . . . . . 0.409 ' CB ' HG22 ' A' ' 887' ' ' ILE . 3.4 t -99.78 -19.26 16.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 74.51 109.99 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -161.69 164.66 29.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 75.33 111.026 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 893' ' ' VAL . . . . . 0.818 HG12 HD23 ' A' ' 904' ' ' LEU . 1.1 m -95.1 169.66 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.443 1.09 . . . . 44.13 109.254 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 894' ' ' VAL . . . . . 0.792 HG12 ' HD2' ' A' ' 806' ' ' LYS . 0.4 OUTLIER -120.02 106.93 19.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 70.41 109.312 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 895' ' ' GLU . . . . . 0.42 ' N ' ' O ' ' A' ' 807' ' ' LYS . 23.6 tt0 -112.52 114.45 27.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.432 1.083 . . . . 74.51 110.317 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 896' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -66.96 144.77 56.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 54.42 109.304 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -88.6 -12.33 10.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 65.54 109.303 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -102.37 -1.8 30.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 71.44 109.329 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 899' ' ' THR . . . . . 0.425 ' OG1' ' CB ' ' A' ' 896' ' ' ASP . 9.0 p -137.56 -48.01 0.57 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 65.51 110.404 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 900' ' ' GLY . . . . . 0.459 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.6 6.87 69.82 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.503 1.127 . . . . 75.41 110.973 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 26.6 t -78.11 114.25 18.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 0.743 . . . . 75.41 109.301 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 3.0 pt20 -92.55 145.27 24.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 70.12 110.29 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 903' ' ' THR . . . . . 0.414 ' O ' ' HA ' ' A' ' 893' ' ' VAL . 0.4 OUTLIER -145.55 152.18 39.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 74.32 110.436 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 904' ' ' LEU . . . . . 0.818 HD23 HG12 ' A' ' 893' ' ' VAL . 0.0 OUTLIER -132.76 120.96 22.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 54.3 109.276 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 905' ' ' TYR . . . . . 0.481 ' CD2' HD11 ' A' ' 889' ' ' ILE . 14.4 m-85 -86.16 -170.5 3.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 73.22 111.023 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 47.7 t -137.48 -48.5 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 63.41 109.985 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 907' ' ' LYS . . . . . 0.583 ' HZ3' ' HA ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -106.44 154.01 21.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 72.13 109.277 -179.962 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 908' ' ' TRP . . . . . . . . . . . . . 5.4 m-90 -70.08 -21.81 63.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 74.43 107.979 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 17.5 pttp -78.82 -13.45 59.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 72.21 109.311 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 17.0 t0 -93.14 11.74 26.73 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 72.25 109.318 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 911' ' ' PHE . . . . . 0.551 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 0.1 OUTLIER -73.84 156.99 37.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 74.24 111.016 -179.98 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 59.0 t60 -123.24 16.19 9.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 71.02 109.601 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 913' ' ' PHE . . . . . 0.45 ' HE1' ' HG1' ' A' ' 820' ' ' THR . 56.9 m-85 -94.93 -170.31 2.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 73.35 111.006 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 5.7 pt-20 -134.6 151.0 50.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 75.21 110.28 -179.935 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 915' ' ' LYS . . . . . 0.461 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 5.9 ptmt -69.68 127.3 32.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 75.31 109.288 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 916' ' ' ILE . . . . . 0.585 HG23 ' HD2' ' A' ' 917' ' ' PRO . 24.4 mt -133.17 140.69 38.17 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 72.41 109.306 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 917' ' ' PRO . . . . . 0.585 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -74.96 123.87 8.22 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.477 1.777 . . . . 40.24 111.003 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 918' ' ' PHE . . . . . 0.739 ' HZ ' HG21 ' A' ' 884' ' ' ILE . 2.6 t80 -67.44 123.78 21.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 74.23 110.997 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -111.41 139.84 22.42 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 73.12 109.27 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -22.9 14.32 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.507 1.793 . . . . 74.3 110.991 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -64.09 -15.59 59.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 65.14 109.242 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 922' ' ' GLU . . . . . 0.831 ' HB2' HD22 ' A' ' 834' ' ' LEU . 3.4 mt-10 -94.69 -34.64 12.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 74.43 110.274 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 923' ' ' MET . . . . . . . . . . . . . 34.2 ttm -62.29 -44.57 96.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 70.11 111.021 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 13.5 m -157.1 172.07 19.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 64.15 109.988 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 36.3 ttpt . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 73.25 109.325 179.954 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.444 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.7 t-20 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.322 -0.622 . . . . 75.24 109.322 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.678 ' HD2' HG12 ' A' ' 894' ' ' VAL . 0.6 OUTLIER -130.62 150.32 51.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 72.13 109.324 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.599 ' HG3' HD23 ' A' ' 816' ' ' LEU . 20.8 ttmt -96.87 155.55 16.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.421 1.076 . . . . 73.4 109.269 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.516 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.6 mp -123.26 151.25 42.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.086 . . . . 65.14 109.298 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . 0.66 HD23 ' C ' ' A' ' 814' ' ' LYS . 5.1 mp -129.6 167.78 17.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 70.41 109.296 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.451 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.7 OUTLIER -104.56 106.84 17.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 70.2 108.314 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . 0.462 ' HG3' ' CD2' ' A' ' 904' ' ' LEU . 49.5 ttt180 -39.89 -28.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 72.32 110.329 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.3 OUTLIER -42.39 -77.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 73.5 109.268 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 3.5 t -118.19 22.24 12.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 62.24 108.322 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.66 ' C ' HD23 ' A' ' 809' ' ' LEU . 4.9 mmmm 48.62 64.04 1.85 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 71.55 109.283 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -128.22 144.18 51.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.413 1.071 . . . . 72.12 109.292 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.656 ' C ' HD13 ' A' ' 816' ' ' LEU . 0.8 OUTLIER -39.95 135.8 1.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 74.31 109.301 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.622 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -120.79 -44.72 2.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 73.11 109.282 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -173.74 -173.53 0.86 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.096 . . . . 71.42 108.32 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . 0.956 ' O ' HG23 ' A' ' 823' ' ' VAL . 45.1 m-85 -126.45 142.56 51.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 72.5 110.986 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.637 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -60.73 -25.51 66.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 75.45 110.427 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . 0.423 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -70.48 -16.38 62.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 65.4 109.299 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . 0.442 ' HB2' ' CG1' ' A' ' 833' ' ' VAL . 6.8 m-20 -110.25 -22.52 11.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 64.43 109.289 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 0.956 HG23 ' O ' ' A' ' 819' ' ' TYR . 39.0 t -73.16 106.2 3.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 72.41 109.294 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . 0.52 ' NH1' HD12 ' A' ' 834' ' ' LEU . 0.5 OUTLIER -121.96 133.54 54.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 74.41 110.3 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.495 HG12 ' O ' ' A' ' 830' ' ' HIS . 2.6 m -99.13 148.01 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 74.34 109.289 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.624 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.1 mt -90.79 84.59 2.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 73.31 109.31 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 36.6 mm-40 63.33 32.6 14.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 65.33 110.266 179.933 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 27.2 mt-10 58.18 43.43 20.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 75.23 110.269 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 35.3 m -114.81 -39.98 3.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 74.25 108.327 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 0.58 ' CD2' HG11 ' A' ' 886' ' ' VAL . 19.0 m170 -141.17 162.04 36.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.437 1.086 . . . . 74.11 109.623 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . 0.491 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 11.2 m-85 -114.92 118.46 33.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 70.34 111.024 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -142.98 160.53 40.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 75.11 110.356 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 0.586 ' O ' ' CE2' ' A' ' 838' ' ' PHE . 9.9 t -119.8 162.86 17.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 50.52 109.34 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.62 HD21 ' CE1' ' A' ' 918' ' ' PHE . 13.1 mt -113.75 160.17 18.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 61.53 109.291 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . 0.567 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 90.32 143.56 10.83 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.471 1.107 . . . . 53.31 111.035 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . 0.445 ' O ' ' N ' ' A' ' 840' ' ' GLU . 0.4 OUTLIER -63.0 -13.5 36.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 0.759 . . . . 55.34 109.3 -179.961 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -51.46 -44.6 62.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 62.04 109.332 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . 0.586 ' CE2' ' O ' ' A' ' 833' ' ' VAL . 1.0 OUTLIER -86.54 -14.99 41.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 73.43 110.998 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . 0.599 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 8.5 mtpt -87.78 -16.87 32.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 63.21 109.307 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 836' ' ' ASP . 18.1 pt-20 -101.43 -28.16 12.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 71.2 110.343 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 7.9 p -69.25 -26.78 64.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 55.21 108.274 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.599 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.2 OUTLIER -111.63 -170.87 1.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 74.32 111.026 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.509 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 14.8 m -152.05 161.77 2.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 73.43 109.266 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.0 p -138.39 132.77 31.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 74.51 110.008 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 11.5 mmm180 -122.8 143.77 41.1 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 62.12 110.351 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.166 0 O-C-N 124.448 1.762 . . . . 62.03 111.003 179.97 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . 0.528 ' CE2' ' CE1' ' A' ' 830' ' ' HIS . 5.1 m-30 . . . . . 0 N--CA 1.453 -0.302 0 CA-C-O 120.499 0.19 . . . . 72.35 111.039 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 4.3 mt-10 -112.79 120.2 40.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.137 . . . . 65.34 110.235 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -103.63 127.23 51.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 72.23 109.264 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 17.7 ttm-85 -116.17 16.48 15.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.12 . . . . 73.42 110.289 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -170.72 156.95 5.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.145 . . . . 44.21 109.265 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . 0.411 ' HB2' ' NZ ' ' A' ' 861' ' ' LYS . 0.1 OUTLIER -103.8 161.24 14.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 73.44 109.297 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.45 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 0.8 OUTLIER -135.56 142.32 39.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 64.23 109.267 179.943 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . 0.404 ' O ' HG22 ' A' ' 843' ' ' VAL . 40.2 m-85 -142.26 175.53 9.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 73.21 110.996 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . 0.401 ' HB3' ' CE2' ' A' ' 873' ' ' TRP . 26.8 p -74.25 143.4 45.09 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.129 . . . . 73.23 108.316 179.947 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . 0.466 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -81.77 -15.82 53.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 74.24 109.273 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 19.8 mmm180 -54.13 -176.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 54.14 110.308 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 46.0 tt0 -63.53 -42.19 98.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 64.43 110.296 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . 0.508 ' HB3' ' CD2' ' A' ' 871' ' ' HIS . 13.2 m120 -59.27 128.24 36.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 60.11 109.291 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 7.5 m -107.93 -22.86 12.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 63.22 108.316 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 59.5 p -91.38 34.69 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 63.41 109.987 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . 0.508 ' CD2' ' HB3' ' A' ' 868' ' ' ASN . 5.4 m-70 -130.83 98.29 4.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 75.41 109.607 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -97.84 143.76 28.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 71.34 109.288 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.401 ' CE2' ' HB3' ' A' ' 864' ' ' CYS . 44.2 m0 -102.58 -51.93 3.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 74.5 107.987 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -157.25 -135.22 1.88 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.548 1.155 . . . . 73.5 111.007 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.578 HD13 HG13 ' A' ' 877' ' ' VAL . 1.4 pp -149.87 174.92 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 0.767 . . . . 72.21 109.35 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.45 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -101.89 114.75 29.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.563 1.165 . . . . 71.53 109.607 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.578 HG13 HD13 ' A' ' 875' ' ' ILE . 1.3 m -120.02 172.6 6.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 64.44 109.286 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 4.3 ttpm? -131.57 145.55 51.77 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.154 . . . . 75.53 109.268 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.456 ' CD1' ' CZ ' ' A' ' 856' ' ' PHE . 9.0 t80 -129.97 148.87 51.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 74.44 111.036 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.81 -30.92 0.27 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 70.45 109.306 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . 0.4 ' N ' ' C ' ' A' ' 879' ' ' TYR . 18.8 m -71.45 -72.52 0.22 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 60.33 110.353 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . 0.562 ' CE2' ' HB3' ' A' ' 920' ' ' PRO . 14.2 m-85 -149.88 173.3 13.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 73.41 111.028 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 -96.12 99.65 11.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 70.15 110.343 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.437 ' O ' HD12 ' A' ' 884' ' ' ILE . 1.4 pp -140.54 154.68 69.55 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 64.02 109.28 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 149.4 36.46 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.5 1.789 . . . . 72.43 110.974 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 0.58 HG11 ' CD2' ' A' ' 830' ' ' HIS . 92.3 t -123.36 119.46 57.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 73.42 109.307 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.679 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.1 mt -111.26 177.88 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 72.21 109.338 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.679 ' H ' HG22 ' A' ' 887' ' ' ILE . 9.9 ptpp? -101.6 174.12 6.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 63.41 109.271 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.606 HG21 ' O ' ' A' ' 907' ' ' LYS . 2.3 tt -83.88 -30.68 7.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.097 . . . . 74.43 109.324 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . 0.417 ' CG ' ' HD3' ' A' ' 888' ' ' LYS . 6.8 pt-20 -91.39 31.5 1.15 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 74.41 110.261 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 3.3 t -103.08 -35.84 8.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.162 . . . . 63.11 109.966 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.4 p90 -135.46 163.38 30.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 74.42 111.033 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.891 HG12 HD23 ' A' ' 904' ' ' LEU . 1.5 m -94.96 169.71 1.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 74.13 109.297 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.678 HG12 ' HD2' ' A' ' 806' ' ' LYS . 1.5 t -125.1 103.28 11.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 74.55 109.296 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . 0.459 ' CG ' ' HB3' ' A' ' 902' ' ' GLN . 12.5 tt0 -107.18 117.84 35.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 64.11 110.3 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -70.26 145.46 51.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 62.02 109.319 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -88.65 -12.88 10.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 62.11 109.281 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -102.02 -1.4 31.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 74.33 109.313 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . 0.428 ' OG1' ' CB ' ' A' ' 896' ' ' ASP . 8.7 p -137.54 -47.88 0.57 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 60.25 110.41 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.454 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.44 8.55 68.02 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.512 1.133 . . . . 54.4 110.951 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 29.1 t -81.78 111.81 18.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.47 0.747 . . . . 74.51 109.33 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . 0.459 ' HB3' ' CG ' ' A' ' 895' ' ' GLU . 1.6 pt20 -98.0 139.37 33.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 70.4 110.3 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . 0.411 ' O ' ' HA ' ' A' ' 893' ' ' VAL . 52.3 m -145.31 152.24 39.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 61.04 110.423 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . 0.891 HD23 HG12 ' A' ' 893' ' ' VAL . 0.2 OUTLIER -128.43 112.49 14.44 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.494 1.122 . . . . 71.42 109.312 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 24.6 m-85 -74.48 -175.03 2.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 75.44 110.991 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 80.9 p -125.55 -48.75 1.67 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 64.03 109.953 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . 0.606 ' O ' HG21 ' A' ' 889' ' ' ILE . 0.1 OUTLIER -104.62 161.98 13.66 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.494 1.121 . . . . 74.44 109.321 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . 0.492 ' CZ3' ' HD3' ' A' ' 907' ' ' LYS . 4.8 m-90 -80.79 -25.35 37.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 75.33 108.017 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 8.0 ptmt -60.76 -15.67 31.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 73.01 109.298 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -93.01 30.19 1.67 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 72.12 109.291 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 14.8 p90 -66.79 153.54 43.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 73.33 110.992 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 24.4 t-80 -127.53 10.86 6.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 72.21 109.613 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . 0.431 ' CD1' ' N ' ' A' ' 913' ' ' PHE . 3.3 m-30 -114.54 -171.93 2.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 72.12 110.998 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 7.4 pt-20 -129.59 165.34 21.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 65.22 110.317 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 1.1 ptmm? -71.76 127.92 34.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 74.1 109.345 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.707 HG23 ' HD2' ' A' ' 917' ' ' PRO . 19.2 mt -134.83 142.31 41.83 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 74.14 109.338 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.707 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.1 Cg_endo -75.02 131.2 13.99 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.527 1.804 . . . . 72.53 111.014 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 0.62 ' CE1' HD21 ' A' ' 834' ' ' LEU . 4.1 t80 -71.68 104.18 3.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 74.41 111.006 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -74.6 125.11 89.99 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 72.53 109.269 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . 0.562 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.5 Cg_endo -74.94 -17.9 19.32 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.529 1.805 . . . . 70.03 111.039 179.936 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.4 -28.7 69.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 54.23 109.309 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . 0.581 ' CD ' HD13 ' A' ' 834' ' ' LEU . 1.9 mt-10 -76.18 -32.3 58.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.122 . . . . 75.32 110.298 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . 0.464 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 2.1 mmt -60.35 -57.79 11.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 73.54 111.013 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.1 p -77.71 178.54 7.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 74.43 110.007 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 8.9 tppt? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 74.42 109.303 179.959 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.623 ' ND2' ' HB2' ' A' ' 821' ' ' ALA . 2.3 t-20 . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 109.277 -0.638 . . . . 75.41 109.277 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.656 ' HD2' HG22 ' A' ' 894' ' ' VAL . 15.6 ttpt -127.18 147.88 50.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 72.51 109.311 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.457 ' HG3' HD23 ' A' ' 816' ' ' LEU . 27.7 ttpt -96.77 158.52 15.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 71.02 109.302 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.741 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.4 mp -129.36 143.14 50.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 73.35 109.316 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . 0.55 HD23 ' C ' ' A' ' 814' ' ' LYS . 7.1 mp -121.05 166.87 13.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.122 . . . . 73.4 109.305 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.417 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.8 t -103.46 113.15 26.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 54.43 108.263 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 20.5 ttt180 -44.17 -26.15 0.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 65.13 110.307 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.563 ' HG3' ' CD2' ' A' ' 871' ' ' HIS . 6.6 mmmt -41.44 -76.59 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 74.12 109.342 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 11.0 t -121.93 20.07 10.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 74.25 108.312 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.55 ' C ' HD23 ' A' ' 809' ' ' LEU . 0.0 OUTLIER 52.84 66.22 1.29 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 73.02 109.295 179.985 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -133.05 147.28 52.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 72.52 109.35 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.762 HD22 ' N ' ' A' ' 817' ' ' ALA . 0.8 OUTLIER -40.39 136.95 1.16 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 75.24 109.291 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.762 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -127.15 -46.31 1.52 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.42 1.075 . . . . 44.23 109.305 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . 0.542 ' HB2' HG11 ' A' ' 833' ' ' VAL . 1.6 p -167.53 -177.16 3.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 64.13 108.286 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . 0.453 ' O ' HG23 ' A' ' 823' ' ' VAL . 97.0 m-85 -132.82 143.25 49.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 72.02 110.963 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.614 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -60.97 -25.62 66.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 70.3 110.394 179.963 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . 0.623 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -61.03 -24.65 66.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 64.42 109.277 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . 0.582 ' O ' HG13 ' A' ' 833' ' ' VAL . 19.7 m-20 -118.69 36.56 4.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 72.41 109.316 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 0.866 HG22 HG22 ' A' ' 833' ' ' VAL . 3.2 t -111.09 124.22 67.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 71.43 109.302 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . 0.47 ' HG3' ' CD1' ' A' ' 834' ' ' LEU . 16.1 mmt85 -135.86 134.21 38.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 74.34 110.315 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.713 HG12 ' HA ' ' A' ' 831' ' ' TYR . 0.8 OUTLIER -108.9 138.98 33.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 50.4 109.292 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.546 HG22 ' O ' ' A' ' 826' ' ' ILE . 5.5 mt -84.31 83.14 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 74.14 109.323 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 14.6 mm-40 70.0 38.11 1.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 64.2 110.286 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . 0.408 ' HG3' ' N ' ' A' ' 915' ' ' LYS . 9.6 mt-10 47.12 36.72 4.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 74.12 110.33 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 17.8 t -114.44 -38.96 3.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 74.22 108.318 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 1.197 ' CE1' HG22 ' A' ' 886' ' ' VAL . 0.8 OUTLIER -137.11 136.96 38.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.15 . . . . 72.0 109.574 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . 0.713 ' HA ' HG12 ' A' ' 825' ' ' VAL . 32.2 m-85 -92.4 135.84 33.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 74.22 110.98 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . 0.588 ' OG1' ' CE1' ' A' ' 830' ' ' HIS . 36.1 m -144.28 161.86 37.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 75.24 110.378 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 0.866 HG22 HG22 ' A' ' 823' ' ' VAL . 85.9 t -135.04 138.73 48.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 71.13 109.292 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.727 HD22 ' HB2' ' A' ' 922' ' ' GLU . 2.6 mp -111.44 171.29 7.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 62.42 109.313 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 111.86 114.28 3.38 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.489 1.118 . . . . 70.23 111.02 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -52.73 -28.85 23.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 0.763 . . . . 73.42 109.316 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -50.55 -41.53 54.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 72.42 109.312 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . 0.52 ' CD1' ' C ' ' A' ' 838' ' ' PHE . 0.5 OUTLIER -81.76 -21.43 37.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 71.1 111.042 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . 0.465 ' O ' ' CD1' ' A' ' 842' ' ' PHE . 34.1 mttm -63.94 -41.96 97.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 74.24 109.288 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 -83.14 -7.8 59.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 72.04 110.312 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 51.5 m -79.42 -23.45 43.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 74.42 108.297 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.567 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.9 p90 -119.2 -169.93 1.83 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.143 . . . . 74.11 111.021 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.567 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 4.0 m -149.46 151.53 12.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 71.42 109.279 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.6 p -105.97 134.62 48.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 73.02 110.01 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . 0.555 ' CG ' ' CE1' ' A' ' 863' ' ' PHE . 20.0 mmm180 -107.03 150.93 40.44 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 61.1 110.284 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.36 1.165 0 O-C-N 124.499 1.789 . . . . 73.3 111.026 179.956 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 4.1 m-30 . . . . . 0 N--CA 1.453 -0.296 0 CA-C-O 120.523 0.201 . . . . 61.24 110.999 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -124.65 122.11 36.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.473 1.108 . . . . 74.55 110.299 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . 0.583 ' HD2' HG21 ' A' ' 875' ' ' ILE . 17.9 mtmt -98.01 97.54 9.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 75.22 109.3 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 26.3 ttt180 -81.46 5.44 17.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 71.35 110.236 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . 0.452 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -175.1 159.62 2.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 61.43 109.287 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . 0.447 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 0.1 OUTLIER -105.16 164.64 11.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 51.34 109.288 -179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.511 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -143.11 139.46 27.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 73.45 109.309 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . 0.555 ' CE1' ' CG ' ' A' ' 845' ' ' ARG . 3.4 m-85 -141.02 177.56 7.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.089 . . . . 75.23 111.013 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . 0.414 ' HB2' ' NE1' ' A' ' 873' ' ' TRP . 4.8 t -75.3 144.7 42.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 74.3 108.291 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -84.95 -14.02 48.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 52.44 109.281 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . 0.404 ' NE ' ' HA ' ' A' ' 866' ' ' ARG . 2.4 mmp_? -54.45 170.24 0.16 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.115 . . . . 73.31 110.298 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 13.2 tm0? -46.25 -56.4 5.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 61.34 110.299 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -40.63 133.73 1.94 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 70.34 109.324 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 5.9 t -103.19 -29.55 11.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.142 . . . . 72.11 108.322 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 29.4 p -91.42 34.61 0.95 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 73.24 110.005 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . 0.563 ' CD2' ' HG3' ' A' ' 812' ' ' LYS . 5.5 t-160 -114.18 101.85 9.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 72.14 109.593 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 5.0 p-10 -103.88 132.27 50.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 71.15 109.273 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.599 ' CH2' ' HA ' ' A' ' 817' ' ' ALA . 22.5 m0 -90.71 -55.76 3.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 72.22 108.013 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -158.6 -135.36 1.86 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.443 1.089 . . . . 70.54 111.032 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.583 HG21 ' HD2' ' A' ' 858' ' ' LYS . 1.2 pp -143.73 173.72 5.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 0.778 . . . . 60.01 109.32 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.459 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -114.29 112.93 23.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 74.45 109.633 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.493 ' CG1' HD13 ' A' ' 875' ' ' ILE . 1.4 m -120.25 -175.81 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 74.21 109.27 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 18.1 tttp -144.38 144.77 31.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 72.41 109.259 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.526 ' CD2' HG22 ' A' ' 881' ' ' THR . 4.4 t80 -145.21 163.02 35.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.563 1.165 . . . . 74.42 110.988 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . 0.426 ' C ' ' O ' ' A' ' 879' ' ' TYR . 70.6 mmtt -37.76 -66.56 0.24 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.564 1.165 . . . . 73.22 109.307 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . 0.603 HG23 ' H ' ' A' ' 882' ' ' PHE . 0.1 OUTLIER -37.99 -78.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 64.23 110.387 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . 0.603 ' H ' HG23 ' A' ' 881' ' ' THR . 24.6 m-85 -151.3 173.95 13.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.462 1.101 . . . . 74.22 111.038 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -98.13 99.4 10.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 75.45 110.336 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.545 HG23 ' CE ' ' A' ' 923' ' ' MET . 1.3 pp -137.61 161.01 62.83 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 65.22 109.33 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . 0.401 ' CB ' ' O ' ' A' ' 875' ' ' ILE . 18.3 Cg_endo -74.99 165.43 31.35 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.444 1.76 . . . . 64.52 110.998 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 1.197 HG22 ' CE1' ' A' ' 830' ' ' HIS . 88.0 t -125.66 147.79 30.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 71.2 109.297 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.548 HG21 ' CE2' ' A' ' 892' ' ' PHE . 10.8 mt -133.54 161.82 40.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.459 1.099 . . . . 72.12 109.291 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 25.8 mttm -98.75 172.36 7.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.148 . . . . 72.45 109.29 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.561 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 2.2 tp -74.89 -44.79 44.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 72.24 109.244 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -86.46 8.71 20.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 74.12 110.32 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . 0.496 ' HB3' HG22 ' A' ' 887' ' ' ILE . 11.7 t -70.95 -37.54 72.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 65.21 109.996 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . 0.548 ' CE2' HG21 ' A' ' 887' ' ' ILE . 1.3 p90 -140.45 162.14 36.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 64.33 110.987 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.468 HG11 ' NZ ' ' A' ' 814' ' ' LYS . 1.5 m -95.14 167.14 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 74.23 109.3 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.741 HG23 ' HG ' ' A' ' 808' ' ' LEU . 0.9 OUTLIER -124.32 113.44 36.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 71.1 109.324 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 6.5 tt0 -116.82 122.17 43.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 73.43 110.305 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.462 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -71.07 141.69 50.86 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 75.25 109.31 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.55 -7.28 10.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 71.45 109.288 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -94.67 -10.67 31.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 62.45 109.256 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . 0.501 ' OG1' HG23 ' A' ' 901' ' ' VAL . 2.0 p -137.23 -47.5 0.58 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 75.23 110.43 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 96.34 13.64 47.66 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.543 1.152 . . . . 64.5 111.01 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . 0.501 HG23 ' OG1' ' A' ' 899' ' ' THR . 17.9 t -84.23 114.82 25.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.508 0.77 . . . . 55.35 109.26 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . 0.516 HE22 ' NZ ' ' A' ' 814' ' ' LYS . 0.8 OUTLIER -94.35 145.92 24.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 71.34 110.295 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.4 m -153.32 144.84 23.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 73.41 110.389 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . 0.447 ' O ' HD12 ' A' ' 904' ' ' LEU . 0.4 OUTLIER -118.69 116.14 25.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 71.22 109.305 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 5.1 m-30 -63.78 -177.49 0.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 63.3 110.959 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 15.9 m -117.27 -53.76 2.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 74.54 109.992 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . 0.402 ' HD3' ' CZ3' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -128.96 158.57 38.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 72.31 109.279 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . 0.561 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 3.1 m-90 -68.24 -29.93 68.86 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.997 -1.112 . . . . 63.34 107.997 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 5.5 pttp -43.5 -29.62 0.48 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 75.45 109.293 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -97.28 45.65 1.04 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 75.22 109.299 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 908' ' ' TRP . 44.0 p90 -77.46 134.64 38.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 70.04 111.01 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 36.0 m-70 -111.39 14.75 21.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 74.31 109.564 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -106.51 -172.87 2.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 72.35 110.999 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . 0.413 ' O ' ' CG2' ' A' ' 825' ' ' VAL . 8.8 pt-20 -139.26 160.58 39.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 65.15 110.286 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . 0.541 ' HA ' HG23 ' A' ' 825' ' ' VAL . 0.1 OUTLIER -70.03 125.95 28.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 54.32 109.291 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.503 HG23 ' HD2' ' A' ' 917' ' ' PRO . 24.8 mt -135.2 140.22 34.01 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 73.44 109.313 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.503 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -74.95 125.98 9.7 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.453 1.765 . . . . 72.21 110.995 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 0.453 ' CZ ' HG21 ' A' ' 884' ' ' ILE . 3.8 t80 -62.27 120.38 10.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 75.4 110.969 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 -95.92 128.85 35.89 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 73.53 109.279 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . 0.561 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.0 Cg_endo -75.02 -17.65 19.33 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.504 1.791 . . . . 53.43 110.96 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.52 -23.57 66.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 72.25 109.268 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . 0.727 ' HB2' HD22 ' A' ' 834' ' ' LEU . 2.0 mt-10 -89.87 -24.69 21.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.145 . . . . 64.25 110.296 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . 0.545 ' CE ' HG23 ' A' ' 884' ' ' ILE . 23.6 mtp -64.37 -43.21 95.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 71.42 110.969 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 3.0 m -161.1 167.11 26.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 71.32 110.014 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . 0.477 ' HA ' ' CE ' ' A' ' 925' ' ' LYS . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 74.34 109.27 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.514 ' ND2' ' HB2' ' A' ' 821' ' ' ALA . 2.0 t-20 . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.31 -0.626 . . . . 64.51 109.31 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.825 ' HD2' HG12 ' A' ' 894' ' ' VAL . 17.0 ttpt -125.44 150.73 47.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 64.52 109.301 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.42 ' O ' ' N ' ' A' ' 895' ' ' GLU . 25.3 ttpt -96.78 157.82 15.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 73.01 109.284 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.451 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.0 mp -129.75 143.17 50.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 70.21 109.324 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 7.8 mp -124.12 171.31 9.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 54.25 109.28 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.452 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.8 t -104.48 114.64 29.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 72.42 108.298 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . 0.447 ' HG3' HD22 ' A' ' 904' ' ' LEU . 0.1 OUTLIER -49.9 -22.23 1.44 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 75.15 110.293 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.549 ' HE2' ' CD2' ' A' ' 871' ' ' HIS . 26.4 mmmt -47.32 -77.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 53.2 109.294 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 9.0 p -118.07 22.96 11.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 73.43 108.288 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.9 mmmm 47.44 70.18 0.44 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 72.44 109.322 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -137.08 147.85 46.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 54.14 109.307 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.626 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.7 tm? -40.31 137.04 1.12 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 64.42 109.275 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.576 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -126.35 -46.69 1.62 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 53.13 109.309 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . 0.405 ' HB2' HG11 ' A' ' 833' ' ' VAL . 3.7 p -172.3 -173.16 1.03 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 62.44 108.317 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 84.4 m-85 -131.24 147.86 52.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 73.32 110.991 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.572 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -65.01 -21.92 66.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 71.3 110.397 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . 0.514 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -71.57 -6.24 39.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 72.22 109.245 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . 0.629 ' HA ' HH21 ' A' ' 824' ' ' ARG . 0.7 OUTLIER -130.77 9.03 4.93 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 44.24 109.294 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 0.944 HG23 ' CG2' ' A' ' 833' ' ' VAL . 0.9 OUTLIER -97.72 123.09 49.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.46 1.1 . . . . 74.41 109.303 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . 0.966 ' NH1' HD13 ' A' ' 834' ' ' LEU . 4.5 mtm180 -136.54 125.62 24.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 73.44 110.297 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.625 HG12 ' O ' ' A' ' 830' ' ' HIS . 3.1 m -95.6 153.73 3.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 62.22 109.33 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.845 HG21 ' CE1' ' A' ' 879' ' ' TYR . 6.4 mt -97.47 85.89 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 41.45 109.261 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 18.4 mm-40 65.77 25.64 11.36 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 75.34 110.304 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . 0.463 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 18.1 mt-10 63.58 40.55 7.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 73.32 110.31 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 60.5 m -112.39 -37.56 4.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 61.34 108.312 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 0.689 ' HB3' HG13 ' A' ' 886' ' ' VAL . 1.0 OUTLIER -138.14 160.34 39.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 74.44 109.611 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . 0.577 ' HA ' HG12 ' A' ' 825' ' ' VAL . 7.4 m-85 -114.31 103.94 11.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.451 1.094 . . . . 71.3 111.029 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . 0.833 HG23 ' O ' ' A' ' 885' ' ' PRO . 2.9 m -121.1 161.25 22.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 62.23 110.39 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 0.944 ' CG2' HG23 ' A' ' 823' ' ' VAL . 74.7 t -135.44 144.47 33.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 73.44 109.313 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.966 HD13 ' NH1' ' A' ' 824' ' ' ARG . 3.8 mp -107.93 168.42 9.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 64.22 109.267 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 106.73 128.98 6.13 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.516 1.135 . . . . 75.5 111.041 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -58.45 -27.66 64.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 0.746 . . . . 63.43 109.317 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -55.91 -39.82 72.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.13 . . . . 74.31 109.277 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 14.2 t80 -85.95 -14.36 44.91 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 71.11 110.995 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 22.5 mtmt -70.15 -33.03 71.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 74.41 109.315 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -87.69 -7.88 56.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 75.03 110.321 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 3.2 t -78.98 -29.45 43.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 75.2 108.336 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.468 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 1.1 p90 -118.12 -169.96 1.79 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 75.34 111.034 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.52 HG22 ' O ' ' A' ' 863' ' ' PHE . 8.0 m -146.38 158.23 11.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 45.32 109.307 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 7.2 p -124.45 114.18 19.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 75.23 110.002 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . 0.7 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 0.5 OUTLIER -94.32 116.36 66.32 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 72.44 110.249 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.174 0 O-C-N 124.454 1.765 . . . . 72.22 111.022 179.979 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . 0.582 ' CE2' ' NE2' ' A' ' 830' ' ' HIS . 6.5 m-30 . . . . . 0 N--CA 1.453 -0.289 0 CA-C-O 120.507 0.194 . . . . 71.03 111.021 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -128.75 109.83 11.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 74.12 110.281 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . 0.554 ' HD2' HG21 ' A' ' 875' ' ' ILE . 5.9 mtmm -96.5 112.7 24.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 74.3 109.332 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 40.7 mtp180 -104.91 13.29 31.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 65.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . 0.7 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -173.01 148.21 1.71 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 54.34 109.304 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -106.41 134.46 49.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 65.32 109.248 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.521 HG21 ' HB3' ' A' ' 885' ' ' PRO . 1.1 pp -105.56 149.39 9.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 72.25 109.289 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . 0.57 ' CE1' ' HG3' ' A' ' 845' ' ' ARG . 32.9 m-85 -145.51 177.61 8.73 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 74.32 111.032 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . 0.541 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 8.3 t -73.73 143.76 45.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.567 1.167 . . . . 62.55 108.315 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . 0.449 ' HB2' ' O ' ' A' ' 842' ' ' PHE . . . -87.63 -20.91 25.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 62.15 109.315 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 3.5 mmp_? -60.54 -177.97 0.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 34.42 110.309 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 21.8 mp0 -44.43 -28.3 0.54 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 61.22 110.313 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . 0.545 ' HB3' ' CD2' ' A' ' 871' ' ' HIS . 33.5 m-80 -82.65 116.67 22.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 73.13 109.353 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 8.7 p -111.28 -46.87 3.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 64.04 108.31 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 2.1 t -63.63 -13.42 42.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 44.01 109.981 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . 0.549 ' CD2' ' HE2' ' A' ' 812' ' ' LYS . 5.8 m-70 -84.88 113.57 21.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 74.11 109.545 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -96.61 134.5 39.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 74.45 109.296 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.541 ' CZ2' ' SG ' ' A' ' 864' ' ' CYS . 36.6 m0 -88.62 -42.25 12.13 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.968 -1.123 . . . . 74.54 107.968 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -161.44 -137.34 2.18 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.489 1.118 . . . . 75.12 111.035 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.554 HG21 ' HD2' ' A' ' 858' ' ' LYS . 1.4 pp -140.07 171.98 12.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.443 0.731 . . . . 74.14 109.329 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.47 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.6 t60 -109.39 117.55 34.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 71.34 109.621 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.535 ' CG1' HD13 ' A' ' 875' ' ' ILE . 1.2 m -142.84 173.48 6.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 70.51 109.315 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 14.7 tttt -119.74 135.93 54.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 75.2 109.323 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.845 ' CE1' HG21 ' A' ' 826' ' ' ILE . 28.7 t80 -150.69 146.34 26.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.465 1.103 . . . . 73.04 111.0 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . 0.556 ' HG2' ' CD1' ' A' ' 879' ' ' TYR . 64.4 mmtt 53.65 46.74 25.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 74.05 109.29 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . 0.652 HG23 ' O ' ' A' ' 881' ' ' THR . 0.6 OUTLIER 50.89 22.4 1.16 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 71.03 110.388 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . 0.547 ' CG ' ' O ' ' A' ' 880' ' ' LYS . 15.6 m-85 -122.1 144.54 48.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 54.05 111.006 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . 0.536 ' O ' HG23 ' A' ' 884' ' ' ILE . 7.2 tp10 -106.07 108.95 20.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 74.52 110.305 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.643 ' HB ' HG21 ' A' ' 832' ' ' THR . 1.3 pp -159.06 152.23 18.59 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 71.13 109.303 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . 0.833 ' O ' HG23 ' A' ' 832' ' ' THR . 18.3 Cg_endo -75.0 147.66 34.21 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.526 1.803 . . . . 71.32 110.991 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 0.863 ' O ' HD13 ' A' ' 887' ' ' ILE . 5.9 t -100.54 141.95 16.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 71.2 109.324 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.863 HD13 ' O ' ' A' ' 886' ' ' VAL . 2.6 mm -133.97 -179.22 3.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 75.23 109.267 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.709 ' H ' HG22 ' A' ' 887' ' ' ILE . 19.2 pttt -126.46 -172.77 2.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 75.12 109.291 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.444 HG21 ' C ' ' A' ' 907' ' ' LYS . 1.2 tt -85.05 -36.46 11.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 74.44 109.294 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 12.5 pt-20 -90.55 34.74 0.88 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 73.53 110.304 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . 0.462 ' CB ' HG22 ' A' ' 887' ' ' ILE . 0.9 OUTLIER -104.05 -33.0 8.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 73.22 109.991 179.996 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -146.49 165.03 30.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 73.21 111.001 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.531 HG12 HD23 ' A' ' 904' ' ' LEU . 1.0 OUTLIER -95.09 165.23 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 73.11 109.324 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.825 HG12 ' HD2' ' A' ' 806' ' ' LYS . 0.9 OUTLIER -121.12 108.23 22.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.528 1.143 . . . . 51.41 109.287 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . 0.453 ' CG ' ' HB3' ' A' ' 902' ' ' GLN . 23.7 tt0 -111.12 119.59 39.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 64.4 110.27 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.456 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -74.25 140.73 45.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 61.31 109.299 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.08 -5.2 10.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 70.41 109.256 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -95.75 -20.29 18.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 34.31 109.302 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . 0.621 ' OG1' HG23 ' A' ' 901' ' ' VAL . 2.2 p -126.41 -44.61 1.7 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 72.21 110.393 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.456 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 93.0 16.27 48.48 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.501 1.126 . . . . 64.21 111.003 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . 0.621 HG23 ' OG1' ' A' ' 899' ' ' THR . 5.4 t -89.73 116.85 31.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.775 . . . . 73.53 109.333 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . 0.453 ' HB3' ' CG ' ' A' ' 895' ' ' GLU . 0.7 OUTLIER -101.48 148.18 25.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 61.44 110.27 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . 0.417 ' O ' ' HA ' ' A' ' 893' ' ' VAL . 17.3 m -153.82 159.88 42.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 73.54 110.412 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . 0.531 HD23 HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -132.02 112.07 12.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 73.4 109.294 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . 0.44 ' HE2' HG21 ' A' ' 894' ' ' VAL . 60.3 m-85 -69.19 175.65 3.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 63.11 111.02 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 1.6 p -110.79 -58.62 2.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 74.03 109.982 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . 0.444 ' C ' HG21 ' A' ' 889' ' ' ILE . 0.0 OUTLIER -113.15 169.25 9.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 62.24 109.285 -179.942 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . 0.577 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 3.3 m-90 -68.07 -10.24 52.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.127 . . . . 74.25 108.003 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . 0.422 ' N ' ' HD2' ' A' ' 909' ' ' LYS . 7.3 mmmm -75.7 -37.67 59.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.122 . . . . 64.22 109.323 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -75.66 -2.8 31.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 53.24 109.362 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . 0.577 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -63.48 155.49 29.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 60.23 110.96 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 8.1 m-70 -133.0 13.02 4.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 64.2 109.623 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . 0.433 ' HD2' ' HH ' ' A' ' 831' ' ' TYR . 91.5 m-85 -80.88 -172.08 3.51 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.542 1.151 . . . . 70.31 110.998 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -139.35 157.69 45.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 64.23 110.343 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . 0.463 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 0.4 OUTLIER -75.05 125.52 29.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 72.12 109.325 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.531 HG23 ' HD2' ' A' ' 917' ' ' PRO . 25.7 mt -134.04 140.51 36.46 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 74.21 109.316 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.531 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.01 124.73 8.84 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.498 1.788 . . . . 62.24 110.976 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 0.569 ' CE1' HD21 ' A' ' 834' ' ' LEU . 6.2 t80 -79.46 95.46 5.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.13 . . . . 71.32 110.98 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -75.75 136.67 70.41 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.14 . . . . 73.44 109.3 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . 0.501 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.02 -11.58 21.45 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.473 1.775 . . . . 71.32 110.977 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -74.52 -27.22 60.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 51.53 109.315 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . 0.813 ' HB2' HD22 ' A' ' 834' ' ' LEU . 1.5 mt-10 -79.89 -52.43 7.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.429 1.081 . . . . 75.42 110.302 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . 0.489 ' HA ' HD23 ' A' ' 834' ' ' LEU . 18.7 ttm -38.36 -52.87 1.53 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 62.12 111.045 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.0 m -159.59 162.18 35.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 70.35 109.99 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 2.4 tppp? . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 70.45 109.248 -179.969 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.762 ' ND2' ' HB2' ' A' ' 821' ' ' ALA . 2.3 t-20 . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.28 -0.637 . . . . 74.24 109.28 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.765 ' HD2' HG12 ' A' ' 894' ' ' VAL . 12.6 ttpt -133.56 152.82 51.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.105 . . . . 72.23 109.274 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.666 ' HG3' HD23 ' A' ' 816' ' ' LEU . 28.4 ttpt -97.12 160.64 14.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 72.22 109.276 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.825 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.4 mp -127.72 149.67 50.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.095 . . . . 64.53 109.323 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . 0.447 HD23 ' C ' ' A' ' 814' ' ' LYS . 5.6 mp -126.74 166.64 17.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.111 . . . . 73.23 109.262 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.5 OUTLIER -104.09 109.9 21.87 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 1.127 . . . . 74.34 108.324 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . 0.48 ' HG3' HD22 ' A' ' 904' ' ' LEU . 0.0 OUTLIER -44.41 -26.06 0.31 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.43 1.081 . . . . 71.41 110.26 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.526 ' HZ2' ' CD2' ' A' ' 871' ' ' HIS . 0.4 OUTLIER -44.11 -78.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 75.0 109.305 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 44.4 t -115.27 20.54 14.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 50.51 108.28 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.447 ' C ' HD23 ' A' ' 809' ' ' LEU . 5.5 mmmm 48.68 66.14 1.16 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 75.11 109.29 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -134.43 146.3 49.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.548 1.155 . . . . 74.31 109.289 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.672 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.3 tm? -40.32 137.92 0.98 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 63.13 109.282 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.598 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -124.75 -44.54 1.95 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 74.14 109.294 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 6.2 p -172.7 -172.68 0.91 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 71.0 108.28 -179.933 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . 0.774 ' O ' HG23 ' A' ' 823' ' ' VAL . 97.4 m-85 -129.77 144.61 51.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 74.34 110.999 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.581 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -65.22 -22.72 66.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 53.25 110.379 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . 0.762 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -60.75 -16.81 44.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 72.44 109.257 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . 0.412 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 29.2 m-20 -111.1 -29.37 7.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 75.31 109.293 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 1.086 HG22 ' CG1' ' A' ' 833' ' ' VAL . 11.6 t -72.81 108.85 4.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 61.54 109.267 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -125.64 128.87 48.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 73.31 110.296 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.411 ' H ' HG22 ' A' ' 825' ' ' VAL . 5.2 m -75.92 140.46 17.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 54.33 109.282 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.693 HG22 ' O ' ' A' ' 826' ' ' ILE . 2.8 mt -82.42 82.96 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 60.33 109.318 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 10.7 mt-10 55.95 26.75 10.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.142 . . . . 73.41 110.277 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . 0.42 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 29.1 mt-10 75.27 50.66 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 74.51 110.334 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 28.1 t -116.99 -42.62 2.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 42.34 108.307 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 0.762 ' HB3' HG13 ' A' ' 886' ' ' VAL . 0.2 OUTLIER -166.88 164.28 16.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 63.45 109.595 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . 0.462 ' C ' ' CG2' ' A' ' 832' ' ' THR . 12.8 m-85 -93.77 124.96 38.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 74.15 110.993 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . 0.462 ' CG2' ' C ' ' A' ' 831' ' ' TYR . 7.2 p -151.32 136.76 17.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 63.32 110.415 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 1.086 ' CG1' HG22 ' A' ' 823' ' ' VAL . 0.8 OUTLIER -103.63 172.55 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 60.04 109.302 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.736 HD13 ' HB2' ' A' ' 922' ' ' GLU . 1.8 mt -122.68 -178.44 3.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 61.32 109.329 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . 0.592 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 79.36 134.23 1.04 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.5 1.125 . . . . 64.24 110.969 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . 0.408 ' CB ' ' HE3' ' A' ' 839' ' ' LYS . 2.1 m-20 -71.3 -11.96 61.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 0.784 . . . . 73.14 109.284 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -48.45 -39.76 23.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 72.34 109.31 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . 0.595 ' CD1' ' C ' ' A' ' 838' ' ' PHE . 0.8 OUTLIER -86.46 -23.81 25.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 65.52 110.967 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . 0.595 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 3.8 mtmp? -61.58 -17.86 56.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 73.21 109.316 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.6 pt-20 -100.59 -7.77 23.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 54.43 110.282 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . 0.431 ' O ' ' HB3' ' A' ' 865' ' ' ALA . 5.6 m -93.18 -15.75 25.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 61.54 108.312 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.595 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.3 OUTLIER -122.92 -170.37 2.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 75.21 111.023 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.498 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 2.8 m -147.43 166.02 5.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 65.23 109.295 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.9 p -144.21 138.71 28.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 73.34 109.964 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 14.9 mmm-85 -121.43 125.96 26.67 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.437 1.086 . . . . 73.55 110.305 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.141 0 O-C-N 124.488 1.783 . . . . 71.04 110.986 -179.969 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 CA-C-O 120.475 0.179 . . . . 72.13 111.01 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 10.4 mt-10 -90.04 104.18 16.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 61.42 110.312 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . 0.601 ' HB3' HG12 ' A' ' 877' ' ' VAL . 10.0 pttp -111.15 133.25 53.66 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 63.51 109.311 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 6.9 tpp85 -132.32 14.9 4.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 75.33 110.27 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . 0.571 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -176.49 164.45 2.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 73.42 109.334 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . 0.486 ' HG3' HG22 ' A' ' 875' ' ' ILE . 3.2 mptt -109.87 170.0 8.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 64.2 109.331 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.488 HG23 ' N ' ' A' ' 876' ' ' HIS . 0.9 OUTLIER -142.89 145.82 22.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 51.43 109.308 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . 0.468 ' HB2' ' CG2' ' A' ' 843' ' ' VAL . 19.8 m-85 -145.84 167.94 22.02 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 72.14 110.967 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . 0.554 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 5.8 t -66.94 139.83 57.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 64.21 108.282 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . 0.449 ' HB2' ' C ' ' A' ' 842' ' ' PHE . . . -87.15 -15.62 37.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 54.13 109.302 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 12.8 mmm180 -57.28 -175.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 73.02 110.334 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 16.7 tp60 -54.19 -24.41 18.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 74.31 110.323 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 9.6 m120 -96.03 104.72 16.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 73.12 109.288 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 1.9 t -107.84 -21.85 12.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 33.34 108.325 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 9.3 t -68.27 -8.67 41.44 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.485 1.116 . . . . 64.42 109.992 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . 0.526 ' CD2' ' HZ2' ' A' ' 812' ' ' LYS . 43.6 t60 -91.78 134.88 34.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 72.11 109.586 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . 0.413 ' OD2' ' N ' ' A' ' 872' ' ' ASP . 0.5 OUTLIER -103.93 111.47 24.02 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 74.34 109.266 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.554 ' CZ2' ' SG ' ' A' ' 864' ' ' CYS . 13.2 m0 -68.6 -67.24 0.48 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 74.44 108.033 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -146.47 -130.42 2.12 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.5 1.125 . . . . 31.31 111.038 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.746 HD13 HG13 ' A' ' 877' ' ' VAL . 1.9 pp -147.82 154.69 10.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 0.763 . . . . 74.42 109.326 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.571 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.7 t60 -91.35 115.97 28.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 74.33 109.629 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.746 HG13 HD13 ' A' ' 875' ' ' ILE . 26.5 m -121.88 155.89 26.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 73.23 109.316 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . 0.466 ' HD2' ' CB ' ' A' ' 883' ' ' GLU . 8.1 tttm -156.01 144.96 20.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 74.24 109.319 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.647 ' OH ' HD11 ' A' ' 884' ' ' ILE . 0.5 OUTLIER -145.65 164.61 31.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 75.42 111.0 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . 0.429 ' O ' ' C ' ' A' ' 881' ' ' THR . 2.0 mptm? -39.17 -63.01 0.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 73.13 109.27 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . 0.501 ' HB ' ' CE2' ' A' ' 879' ' ' TYR . 1.3 m -36.66 -74.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 74.44 110.388 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . 0.463 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 26.1 m-85 -143.58 173.21 11.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 73.35 110.975 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . 0.505 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 5.9 pt-20 -128.91 109.7 11.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 40.13 110.265 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.676 HD12 ' N ' ' A' ' 884' ' ' ILE . 0.3 OUTLIER -159.35 160.6 28.29 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 74.34 109.303 179.937 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 134.81 18.15 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.528 1.804 . . . . 74.41 110.984 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 0.762 HG13 ' HB3' ' A' ' 830' ' ' HIS . 84.7 t -111.83 109.32 28.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 74.12 109.295 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.717 HG22 ' H ' ' A' ' 888' ' ' LYS . 1.5 mt -104.84 -176.31 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 71.45 109.326 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.717 ' H ' HG22 ' A' ' 887' ' ' ILE . 8.0 ptpt -106.53 -177.89 3.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 64.41 109.255 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.514 HG21 ' C ' ' A' ' 907' ' ' LYS . 11.6 tt -87.78 -28.55 5.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.527 1.142 . . . . 75.41 109.279 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . 0.436 ' HG3' ' CD ' ' A' ' 888' ' ' LYS . 6.7 pt-20 -90.74 32.94 0.94 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 54.31 110.287 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . 0.422 ' OG ' HG22 ' A' ' 887' ' ' ILE . 1.9 m -102.78 -24.0 13.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 63.23 110.001 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.4 p90 -157.94 169.93 23.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 75.34 111.023 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.669 HG12 ' HB3' ' A' ' 904' ' ' LEU . 1.2 m -95.89 166.59 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 65.32 109.264 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.825 HG13 ' HG ' ' A' ' 808' ' ' LEU . 1.3 t -126.06 110.79 24.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 73.21 109.31 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 807' ' ' LYS . 15.4 tt0 -114.2 121.71 44.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 63.41 110.284 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -69.96 143.55 52.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 74.3 109.27 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -87.85 -8.14 10.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 52.13 109.301 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -100.75 -14.69 17.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 61.21 109.303 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 13.4 p -126.45 -47.5 1.58 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 72.44 110.388 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.454 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 90.6 13.56 59.51 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.455 1.097 . . . . 74.02 111.016 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 20.3 t -84.32 108.33 16.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.486 0.756 . . . . 74.43 109.316 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . 0.419 HE21 HG21 ' A' ' 893' ' ' VAL . 11.2 pt20 -91.85 137.0 32.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 74.05 110.327 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 21.6 m -140.32 154.28 46.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 64.25 110.41 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . 0.669 ' HB3' HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -133.59 113.49 12.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 61.51 109.274 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 90.6 m-85 -82.18 -170.42 2.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 72.33 110.964 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 77.8 p -122.81 -52.24 1.9 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.515 1.134 . . . . 75.24 109.984 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . 0.514 ' C ' HG21 ' A' ' 889' ' ' ILE . 0.1 OUTLIER -121.5 161.68 21.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.168 . . . . 73.45 109.315 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -71.53 -20.72 62.0 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.955 -1.128 . . . . 73.24 107.955 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . 0.468 ' HG3' ' CG ' ' A' ' 907' ' ' LYS . 5.4 mtpt -48.04 -26.86 1.98 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 71.31 109.284 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -90.7 37.86 0.93 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 51.55 109.304 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . 0.593 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 23.3 p90 -74.72 132.24 41.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.11 . . . . 74.15 110.991 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 33.6 m80 -125.69 3.43 7.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 71.41 109.592 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . 0.443 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 0.5 OUTLIER -81.34 -165.61 0.98 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 63.44 110.984 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 -133.82 149.68 51.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.102 . . . . 72.51 110.309 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . 0.42 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 4.9 ptpp? -64.48 124.06 20.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 63.4 109.273 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.65 HG23 ' HD2' ' A' ' 917' ' ' PRO . 36.2 mt -133.08 141.29 40.31 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 72.1 109.316 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.65 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.4 Cg_endo -74.98 141.1 26.29 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.494 1.786 . . . . 74.05 111.007 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 0.687 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 26.3 t80 -85.6 111.8 20.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.455 1.097 . . . . 73.41 110.972 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -83.32 125.21 74.83 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.488 1.118 . . . . 70.14 109.26 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . 0.463 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -75.03 -12.05 21.44 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.498 1.789 . . . . 71.42 110.997 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -72.49 -26.3 61.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.09 . . . . 65.41 109.322 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . 0.736 ' HB2' HD13 ' A' ' 834' ' ' LEU . 0.7 OUTLIER -81.8 -50.95 8.64 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 73.23 110.325 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . . . . . . . . . 25.4 ttm -38.73 -55.57 1.46 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.56 1.162 . . . . 75.31 111.008 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 5.0 p -84.18 172.16 12.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 55.51 109.933 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 28.9 ttmt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 74.51 109.333 -179.997 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.461 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.7 t-20 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.27 -0.641 . . . . 50.45 109.27 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.825 ' HD2' HG12 ' A' ' 894' ' ' VAL . 15.2 ttpt -141.81 152.83 44.07 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.508 1.13 . . . . 75.24 109.289 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.542 ' HG3' HD23 ' A' ' 816' ' ' LEU . 18.7 ttpt -96.56 149.46 21.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 40.04 109.309 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.67 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.5 mp -123.86 143.11 50.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 74.23 109.279 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 6.5 mp -121.61 170.67 9.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 72.02 109.292 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.455 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.8 t -104.66 112.69 25.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 55.23 108.302 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . 0.546 ' HB2' HD23 ' A' ' 904' ' ' LEU . 0.1 OUTLIER -48.22 -23.35 0.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 73.03 110.313 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.526 ' HG3' ' CE1' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -45.78 -77.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 75.14 109.352 179.948 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 4.0 t -119.16 22.2 11.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 64.3 108.267 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.3 mmmm 50.03 69.58 0.6 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 74.13 109.305 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . 0.401 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -136.82 144.6 43.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 64.54 109.312 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.719 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.5 tm? -39.88 137.46 0.93 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 61.43 109.345 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.56 ' N ' HD13 ' A' ' 816' ' ' LEU . . . -124.92 -48.9 1.74 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.503 1.127 . . . . 72.25 109.284 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.8 p -167.67 -173.33 2.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 41.44 108.288 -179.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 81.5 m-85 -131.32 146.87 52.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 71.32 110.989 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.741 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -63.79 -23.95 67.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 74.24 110.396 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . 0.451 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -76.05 -7.69 55.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.426 1.079 . . . . 54.42 109.268 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . 0.4 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 2.1 t0 -122.32 -2.53 9.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 70.32 109.299 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 0.668 HG23 HG23 ' A' ' 833' ' ' VAL . 0.5 OUTLIER -93.81 126.68 46.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 72.01 109.282 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . 0.533 HH11 HD13 ' A' ' 834' ' ' LEU . 9.8 mtt180 -142.82 119.93 11.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 72.15 110.266 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.553 HG21 ' HA ' ' A' ' 828' ' ' GLU . 10.0 p -80.16 156.22 4.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 62.44 109.278 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.547 HG21 ' CE2' ' A' ' 879' ' ' TYR . 7.1 mt -103.96 80.33 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 51.42 109.313 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 62.29 47.7 5.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 73.12 110.329 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . 0.553 ' HA ' HG21 ' A' ' 825' ' ' VAL . 9.4 mt-10 49.09 34.77 6.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 61.15 110.296 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . 0.544 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 61.2 m -102.18 -42.56 6.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 71.23 108.32 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 0.544 ' CG ' ' O ' ' A' ' 829' ' ' CYS . 17.9 m170 -165.88 137.05 3.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 54.52 109.585 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . 0.484 ' CD1' ' HB ' ' A' ' 825' ' ' VAL . 23.1 m-85 -85.71 130.67 34.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 65.05 111.021 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . 0.692 HG21 HD13 ' A' ' 884' ' ' ILE . 7.2 p -130.25 167.05 19.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.089 . . . . 73.33 110.39 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 0.668 HG23 HG23 ' A' ' 823' ' ' VAL . 9.1 t -131.88 143.31 40.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 71.51 109.285 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.726 HD22 ' HB2' ' A' ' 922' ' ' GLU . 3.2 mp -110.72 -179.71 3.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 63.53 109.317 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 98.23 113.93 3.31 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.517 1.136 . . . . 54.4 111.016 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -64.7 -15.66 61.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 0.776 . . . . 74.44 109.267 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -59.51 -42.07 91.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 72.01 109.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . 0.488 ' N ' ' CD1' ' A' ' 838' ' ' PHE . 2.3 m-30 -86.4 -11.8 50.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 75.44 111.0 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . 0.517 ' O ' ' CD1' ' A' ' 842' ' ' PHE . 52.2 mttt -66.02 -29.14 69.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 63.1 109.298 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -90.77 -14.05 32.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 75.01 110.33 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . 0.502 ' O ' ' HB3' ' A' ' 865' ' ' ALA . 35.9 m -73.77 -22.04 59.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 24.35 108.291 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.517 ' CD1' ' O ' ' A' ' 839' ' ' LYS . 1.6 p90 -118.16 -169.85 1.77 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 65.35 111.015 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.479 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 2.7 m -149.64 164.73 3.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 55.44 109.302 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.4 t -139.72 127.7 22.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 21.11 110.015 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 4.7 mmt180 -104.87 154.85 38.32 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 75.33 110.27 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.165 0 O-C-N 124.516 1.798 . . . . 74.25 111.013 179.986 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 9.4 m-30 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.525 0.203 . . . . 71.41 110.98 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -128.49 112.35 14.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 65.12 110.246 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . 0.712 ' H ' ' HZ3' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -66.65 146.12 54.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 71.5 109.297 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 36.9 mtp180 -123.76 18.98 9.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.15 . . . . 64.11 110.225 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . 0.518 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -168.34 136.77 2.26 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.109 . . . . 75.33 109.287 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 8.9 mptt -96.67 110.12 22.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 63.41 109.287 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.507 HD11 ' HB2' ' A' ' 873' ' ' TRP . 1.2 pp -89.49 135.82 25.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 73.05 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 78.5 m-85 -127.99 175.62 8.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 74.25 111.022 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 14.0 p -76.25 141.08 41.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 70.32 108.328 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . 0.502 ' HB3' ' O ' ' A' ' 841' ' ' CYS . . . -81.02 -15.42 56.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 65.11 109.336 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 19.1 mmm180 -54.0 -175.28 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 65.11 110.279 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 47.1 mt-30 -59.33 -60.29 4.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 71.01 110.279 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 6.2 t-20 -46.18 134.77 8.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.122 . . . . 74.22 109.306 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 51.2 m -108.25 -20.93 12.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 74.45 108.299 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 1.9 p -91.3 24.66 2.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.122 . . . . 63.21 109.991 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . 0.666 ' CE1' ' CD1' ' A' ' 873' ' ' TRP . 0.1 OUTLIER -121.44 104.36 9.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 71.41 109.608 179.952 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -101.67 154.49 18.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 74.12 109.251 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.666 ' CD1' ' CE1' ' A' ' 871' ' ' HIS . 26.6 m0 -99.85 -53.81 3.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 72.54 108.016 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -162.09 -137.27 2.16 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.458 1.099 . . . . 63.3 111.023 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.51 HD13 ' CG1' ' A' ' 877' ' ' VAL . 1.8 pp -142.74 163.41 17.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.491 0.759 . . . . 73.51 109.323 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.518 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 2.2 t60 -103.78 117.85 35.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 71.35 109.583 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.51 ' CG1' HD13 ' A' ' 875' ' ' ILE . 1.2 m -121.2 -175.99 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 55.33 109.294 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . 0.424 ' N ' HG23 ' A' ' 877' ' ' VAL . 50.5 tttp -137.84 146.81 43.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 74.25 109.31 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.547 ' CE2' HG21 ' A' ' 826' ' ' ILE . 5.8 t80 -132.82 149.93 52.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 74.12 110.969 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 25.7 mmtm -42.1 -29.7 0.25 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 73.21 109.254 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . 0.405 ' N ' ' C ' ' A' ' 879' ' ' TYR . 19.9 m -75.0 -74.96 0.18 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 64.43 110.42 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -148.29 173.6 12.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 73.15 111.05 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . 0.438 ' O ' HG23 ' A' ' 884' ' ' ILE . 6.3 pt-20 -100.7 117.1 34.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 71.32 110.317 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.809 HG23 ' HE2' ' A' ' 923' ' ' MET . 1.4 pp -155.16 157.03 31.73 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 63.11 109.271 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 134.89 18.36 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.539 1.81 . . . . 60.33 111.003 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 0.454 HG12 HG22 ' A' ' 877' ' ' VAL . 0.2 OUTLIER -110.16 141.68 24.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.412 1.07 . . . . 74.31 109.278 -179.954 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.7 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.2 mt -125.28 179.76 2.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 74.45 109.31 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.7 ' H ' HG22 ' A' ' 887' ' ' ILE . 49.8 mtmt -98.69 -176.1 3.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 73.01 109.303 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.522 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 3.7 tp -90.22 -35.49 7.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 72.34 109.335 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 2.0 pp20? -98.83 15.45 25.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 70.03 110.322 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . 0.516 ' CB ' HG22 ' A' ' 887' ' ' ILE . 2.8 t -75.87 -37.68 58.68 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 32.05 110.022 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.4 p90 -131.04 163.86 26.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 72.12 111.05 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.723 HG12 HD23 ' A' ' 904' ' ' LEU . 1.4 m -95.11 169.29 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 73.33 109.348 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.825 HG12 ' HD2' ' A' ' 806' ' ' LYS . 0.5 OUTLIER -126.32 105.98 15.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.519 1.137 . . . . 72.34 109.339 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . 0.434 ' N ' ' O ' ' A' ' 807' ' ' LYS . 11.2 tt0 -110.08 118.94 37.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 64.14 110.306 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.451 ' O ' ' N ' ' A' ' 900' ' ' GLY . 2.2 m-20 -69.92 142.98 52.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 72.32 109.317 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -87.65 -6.45 10.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 53.15 109.301 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -102.45 -13.36 17.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 53.41 109.277 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 9.9 p -129.23 -47.95 1.2 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 65.45 110.407 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.451 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 90.72 18.23 48.84 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.537 1.148 . . . . 21.0 110.99 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 25.0 t -87.95 109.54 19.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 0.772 . . . . 73.51 109.337 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -92.1 143.19 26.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 75.32 110.261 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 68.2 m -153.78 152.04 30.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 71.02 110.375 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . 0.723 HD23 HG12 ' A' ' 893' ' ' VAL . 0.2 OUTLIER -125.64 119.41 27.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 75.11 109.308 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 10.5 m-30 -74.14 -170.25 0.92 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 74.25 110.991 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 37.6 m -128.36 -44.43 1.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 75.35 110.051 179.94 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 2.5 tppt? -132.13 155.63 47.82 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.14 . . . . 75.43 109.304 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . 0.522 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 1.3 m-90 -64.75 -23.4 67.23 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.979 -1.119 . . . . 73.4 107.979 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 16.7 pttp -44.14 -27.4 0.39 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.534 1.146 . . . . 74.15 109.279 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . 0.415 ' N ' ' C ' ' A' ' 908' ' ' TRP . 46.9 m-20 -97.97 44.54 1.04 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 54.13 109.301 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . 0.461 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 50.7 p90 -77.84 130.55 36.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 61.45 110.954 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . 0.455 ' CG ' ' O ' ' A' ' 912' ' ' HIS . 71.7 t60 -116.59 21.18 13.64 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.423 1.077 . . . . 62.34 109.583 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 23.3 m-85 -123.32 -171.46 2.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 73.51 111.011 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 8.7 pt-20 -132.05 149.26 52.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 71.23 110.278 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . 0.503 ' HA ' HG13 ' A' ' 825' ' ' VAL . 0.7 OUTLIER -65.67 119.68 11.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 71.31 109.294 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.709 HG23 ' HD2' ' A' ' 917' ' ' PRO . 21.5 mt -122.38 142.36 36.91 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 74.2 109.316 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.709 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -74.98 115.85 4.41 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.537 1.809 . . . . 64.04 111.001 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . . . . . . . . . 5.3 t80 -50.21 116.09 1.71 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 64.32 110.965 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -88.08 125.95 62.54 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 74.04 109.256 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -14.68 21.05 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.448 1.762 . . . . 62.32 110.952 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -70.63 -27.2 63.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 73.41 109.274 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . 0.726 ' HB2' HD22 ' A' ' 834' ' ' LEU . 1.4 mt-10 -96.63 -21.43 17.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 72.51 110.319 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . 0.809 ' HE2' HG23 ' A' ' 884' ' ' ILE . 2.3 ttt -69.38 -45.14 70.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 74.14 111.006 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 16.5 m -98.09 172.22 7.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 74.12 110.02 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 30.6 ttmt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 70.54 109.279 -179.982 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.474 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 1.5 t-20 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.276 -0.639 . . . . 62.41 109.276 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.775 ' HD2' HG12 ' A' ' 894' ' ' VAL . 9.7 ttpt -134.38 152.64 51.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 73.32 109.322 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.635 ' HD3' HD23 ' A' ' 816' ' ' LEU . 25.9 ttmt -96.83 161.6 13.78 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.095 . . . . 72.34 109.294 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.704 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.1 mp -124.94 158.05 34.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 64.04 109.244 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . 0.652 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.4 mp -134.33 166.52 22.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 64.35 109.224 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.45 ' O ' ' N ' ' A' ' 812' ' ' LYS . 3.4 t -104.43 105.73 15.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 61.54 108.258 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . 0.605 ' HA ' ' HZ3' ' A' ' 814' ' ' LYS . 67.1 ttt180 -39.12 -29.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.452 1.095 . . . . 72.2 110.297 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 810' ' ' CYS . 0.2 OUTLIER -41.38 -78.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 72.04 109.322 179.955 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 96.0 m -117.2 19.81 13.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 53.4 108.307 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.667 ' HZ1' HG11 ' A' ' 893' ' ' VAL . 0.0 OUTLIER 50.8 65.25 1.53 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 63.44 109.332 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -128.55 146.45 50.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 72.44 109.237 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.726 ' C ' HD13 ' A' ' 816' ' ' LEU . 0.4 OUTLIER -39.88 134.71 1.4 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 70.14 109.337 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.595 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -117.36 -48.67 2.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 64.0 109.349 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . 0.798 ' SG ' HG11 ' A' ' 833' ' ' VAL . 0.6 OUTLIER -176.13 -167.57 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 75.2 108.255 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . 0.507 ' CZ ' ' HE2' ' A' ' 807' ' ' LYS . 37.7 m-85 -125.49 153.52 43.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.411 1.07 . . . . 64.32 111.039 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.745 HG22 ' H ' ' A' ' 806' ' ' LYS . 5.0 t -75.49 -18.73 59.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 45.22 110.369 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -77.38 -0.73 26.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 64.14 109.296 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -125.01 2.11 8.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 72.53 109.296 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 0.735 HG12 ' O ' ' A' ' 820' ' ' THR . 2.7 p -87.34 129.95 37.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 65.35 109.261 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . 0.497 ' CD ' ' O ' ' A' ' 823' ' ' VAL . 3.5 mmm180 -148.37 118.26 7.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 74.41 110.309 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.631 HG23 ' HA ' ' A' ' 915' ' ' LYS . 4.1 m -78.85 155.58 4.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 75.52 109.27 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.634 HG22 ' O ' ' A' ' 826' ' ' ILE . 4.9 mt -94.82 82.84 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 72.43 109.272 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 41.5 mm-40 52.29 36.07 18.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 64.25 110.322 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . 0.46 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 11.3 mt-10 67.09 45.66 1.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 54.51 110.312 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . 0.593 ' O ' ' CD2' ' A' ' 830' ' ' HIS . 81.6 m -114.09 -39.67 3.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 64.51 108.331 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 0.593 ' CD2' ' O ' ' A' ' 829' ' ' CYS . 25.7 m170 -157.72 158.42 35.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 74.14 109.556 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . 0.514 ' HA ' HG12 ' A' ' 825' ' ' VAL . 0.1 OUTLIER -108.34 99.13 8.57 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 70.3 110.989 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . 0.802 HG23 ' O ' ' A' ' 885' ' ' PRO . 2.6 m -114.74 -172.56 2.14 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 64.13 110.391 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 0.798 HG11 ' SG ' ' A' ' 818' ' ' CYS . 3.5 t -138.86 168.35 19.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 63.34 109.282 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.631 HD21 ' CZ ' ' A' ' 918' ' ' PHE . 6.1 mt -128.46 169.18 14.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 62.12 109.279 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . 0.597 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 95.48 132.89 7.15 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.475 1.109 . . . . 72.44 111.016 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 16.0 p-10 -65.31 -11.93 46.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 0.759 . . . . 73.1 109.305 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -52.4 -39.38 60.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 71.42 109.288 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . 0.597 ' CD1' ' C ' ' A' ' 838' ' ' PHE . 0.6 OUTLIER -85.77 -23.78 27.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 75.14 111.031 179.967 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 3.9 mtmp? -61.3 -24.39 66.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 73.41 109.31 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 18.5 pt-20 -100.93 -10.88 20.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 75.51 110.241 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 89.2 m -84.16 -32.55 24.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 74.31 108.297 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.549 ' CZ ' ' HG3' ' A' ' 885' ' ' PRO . 0.1 OUTLIER -121.69 -171.46 2.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 44.31 110.975 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.755 HG22 ' O ' ' A' ' 863' ' ' PHE . 5.5 m -148.24 163.87 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 64.51 109.328 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 7.3 p -137.52 127.65 26.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 70.15 110.007 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . 0.411 ' O ' ' HA ' ' A' ' 860' ' ' ALA . 5.3 mmm-85 -123.82 148.99 58.24 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 72.05 110.293 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.165 0 O-C-N 124.508 1.794 . . . . 74.14 111.033 179.971 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 . . . . . 0 N--CA 1.454 -0.259 0 CA-C-O 120.544 0.211 . . . . 74.1 110.995 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -134.11 95.35 3.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.086 . . . . 74.54 110.31 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . 0.555 ' CB ' HG12 ' A' ' 877' ' ' VAL . 0.0 OUTLIER -59.89 156.94 13.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 73.22 109.333 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 31.9 ttp85 -130.89 6.72 4.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 71.41 110.315 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . 0.48 ' O ' ' CB ' ' A' ' 876' ' ' HIS . . . -173.83 117.59 0.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 71.5 109.314 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . 0.643 ' HG3' HG22 ' A' ' 875' ' ' ILE . 12.4 mptt -67.32 165.69 15.86 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.508 1.13 . . . . 62.44 109.288 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.521 HG23 ' C ' ' A' ' 875' ' ' ILE . 1.2 pp -127.11 148.22 31.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 71.01 109.295 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . 0.755 ' O ' HG22 ' A' ' 843' ' ' VAL . 26.7 m-85 -149.12 153.73 38.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 75.31 111.029 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . 0.458 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 3.4 t -61.88 128.35 35.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 64.25 108.329 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . 0.493 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -68.61 -23.51 64.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 64.11 109.241 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 16.9 mmm180 -52.08 -178.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 63.34 110.283 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 16.5 tm0? -39.75 -44.23 1.53 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.5 1.125 . . . . 72.54 110.332 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . 0.406 ' HB3' ' ND1' ' A' ' 871' ' ' HIS . 69.4 m-80 -80.0 102.68 9.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 63.35 109.308 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 7.6 m -94.98 -19.19 20.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 53.33 108.302 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 77.2 p -94.57 25.67 3.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 61.35 109.966 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . 0.41 ' O ' ' HA ' ' A' ' 863' ' ' PHE . 7.6 m170 -110.7 97.74 7.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.155 . . . . 72.52 109.578 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . 0.48 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -93.61 129.0 40.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 71.43 109.297 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.565 ' CD1' ' N ' ' A' ' 873' ' ' TRP . 0.0 OUTLIER -120.36 1.66 10.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 70.41 108.015 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . 0.87 ' HA3' HD12 ' A' ' 887' ' ' ILE . . . -172.15 -156.97 12.96 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.539 1.149 . . . . 32.41 110.991 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.651 HD13 ' CG1' ' A' ' 877' ' ' VAL . 1.8 pp -148.35 176.5 1.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 72.05 109.325 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.48 ' CB ' ' O ' ' A' ' 860' ' ' ALA . 2.3 t-80 -122.63 105.06 9.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 72.23 109.622 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.651 ' CG1' HD13 ' A' ' 875' ' ' ILE . 1.2 m -109.36 -178.67 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 70.43 109.304 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 30.2 tttt -129.72 146.3 51.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 74.31 109.29 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.594 ' CE2' HG21 ' A' ' 826' ' ' ILE . 4.3 t80 -127.84 157.34 40.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 71.32 110.968 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 28.9 mmtp -47.25 -28.95 2.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 64.3 109.337 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 4.8 m -80.34 -73.03 0.38 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 52.35 110.405 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . 0.518 ' CE2' ' HB3' ' A' ' 920' ' ' PRO . 20.6 m-85 -150.84 172.1 16.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 73.41 110.994 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . 0.423 ' O ' HG23 ' A' ' 884' ' ' ILE . 3.1 mt-10 -102.52 126.17 49.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 72.12 110.286 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.554 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 0.9 OUTLIER -156.02 159.54 31.45 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 75.4 109.302 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . 0.802 ' O ' HG23 ' A' ' 832' ' ' THR . 18.4 Cg_endo -74.98 115.34 4.26 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.472 1.775 . . . . 62.3 110.986 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 0.784 ' C ' HD13 ' A' ' 887' ' ' ILE . 1.5 p -100.92 124.83 54.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 33.12 109.294 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.87 HD12 ' HA3' ' A' ' 874' ' ' GLY . 2.1 mm -118.37 178.7 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 75.21 109.284 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.64 ' H ' HG22 ' A' ' 887' ' ' ILE . 14.5 ptpt -93.47 179.64 5.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 62.33 109.313 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.503 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -85.05 -40.0 14.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 61.23 109.289 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -89.74 38.8 0.93 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.514 1.134 . . . . 72.33 110.283 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . 0.459 ' HB2' ' CG ' ' A' ' 888' ' ' LYS . 1.4 t -105.85 -38.23 6.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 72.15 109.968 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -129.56 171.86 12.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.571 1.17 . . . . 72.12 111.006 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.667 HG11 ' HZ1' ' A' ' 814' ' ' LYS . 1.0 OUTLIER -106.76 169.6 2.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 61.11 109.295 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.775 HG12 ' HD2' ' A' ' 806' ' ' LYS . 0.8 OUTLIER -126.15 109.78 22.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 73.34 109.296 179.958 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . 0.441 ' N ' ' O ' ' A' ' 807' ' ' LYS . 38.7 tt0 -113.26 122.19 46.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 60.01 110.281 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.448 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -72.19 143.79 48.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 64.44 109.263 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -88.12 -8.92 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.135 . . . . 64.11 109.266 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -105.85 -5.67 19.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 55.3 109.294 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 3.8 p -134.14 -47.93 0.78 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 71.34 110.352 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 87.94 16.51 59.48 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.493 1.12 . . . . 43.54 111.018 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 40.7 t -82.67 107.12 14.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.469 0.746 . . . . 73.41 109.29 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 7.9 pt20 -92.41 138.2 31.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.148 . . . . 63.51 110.268 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . 0.405 ' O ' ' HA ' ' A' ' 893' ' ' VAL . 21.4 m -152.97 158.81 42.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 71.34 110.414 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . 0.537 HD22 ' HD2' ' A' ' 811' ' ' ARG . 0.4 OUTLIER -130.88 112.29 12.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 34.41 109.294 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . 0.461 ' HB2' HD12 ' A' ' 889' ' ' ILE . 5.1 m-30 -73.83 -179.26 3.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 72.53 110.994 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 5.2 t -118.82 -38.98 3.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 71.35 110.032 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . 0.501 ' C ' HG21 ' A' ' 889' ' ' ILE . 0.1 OUTLIER -124.16 161.1 26.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 54.21 109.316 179.998 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . 0.597 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 1.1 m-90 -69.46 -14.67 63.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 73.35 107.969 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.55 -12.2 50.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 64.45 109.288 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 8.0 m-20 -88.15 -10.56 49.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.556 1.16 . . . . 63.22 109.32 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -62.4 156.51 22.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 72.34 111.027 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 12.2 m80 -125.94 36.53 4.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 61.4 109.568 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . 0.6 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 4.5 m-85 -128.05 -169.16 2.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 72.41 110.996 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 14.5 pt-20 -134.62 171.74 13.91 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.128 . . . . 73.24 110.291 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . 0.631 ' HA ' HG23 ' A' ' 825' ' ' VAL . 1.5 ptmt -72.0 127.76 33.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.127 . . . . 71.2 109.305 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.699 HG23 ' HD2' ' A' ' 917' ' ' PRO . 9.5 mt -133.52 142.15 42.93 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 75.14 109.27 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.699 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.0 119.47 5.67 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.502 1.79 . . . . 75.02 110.977 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 0.631 ' CZ ' HD21 ' A' ' 834' ' ' LEU . 3.8 t80 -52.71 94.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.108 . . . . 74.1 110.973 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -66.92 128.19 93.78 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 73.31 109.297 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . 0.518 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -74.95 -11.46 21.57 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.502 1.791 . . . . 73.33 111.028 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -72.35 -28.06 62.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 64.44 109.265 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -81.96 -50.36 9.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 64.34 110.29 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . 0.44 ' SD ' ' CD1' ' A' ' 882' ' ' PHE . 36.8 ttm -39.51 -47.64 1.9 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 73.12 111.006 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 58.9 m -169.06 164.96 11.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 73.53 110.026 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 11.5 ttmm . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 75.11 109.294 -179.997 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.606 ' ND2' ' H ' ' A' ' 806' ' ' LYS . 2.1 t-20 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.317 -0.623 . . . . 64.44 109.317 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.606 ' H ' ' ND2' ' A' ' 805' ' ' ASN . 1.3 ttpm? -136.22 147.1 47.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 71.21 109.326 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.415 ' N ' ' HG3' ' A' ' 806' ' ' LYS . 22.0 ttmt -96.72 148.47 22.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 74.32 109.314 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.402 ' HG ' HG12 ' A' ' 894' ' ' VAL . 4.8 mp -120.76 147.04 45.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 72.51 109.286 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . 0.541 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.8 mp -127.79 164.48 22.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 74.31 109.318 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 814' ' ' LYS . 4.8 t -102.28 105.59 16.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 1.169 . . . . 71.22 108.298 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . 0.431 ' O ' ' CD ' ' A' ' 814' ' ' LYS . 47.3 ttt180 -40.1 -28.54 0.06 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 74.31 110.279 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.429 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.0 OUTLIER -42.82 -77.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 74.04 109.33 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 13.8 t -116.72 21.12 13.62 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.494 1.121 . . . . 74.55 108.318 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.541 ' C ' HD23 ' A' ' 809' ' ' LEU . 3.7 mmmm 47.05 68.54 0.62 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 62.21 109.321 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -134.77 152.55 51.84 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 75.12 109.287 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.628 HD22 ' N ' ' A' ' 817' ' ' ALA . 1.4 tm? -40.14 134.83 1.5 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 75.5 109.289 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.628 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -121.54 -49.54 2.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.481 1.113 . . . . 72.35 109.298 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . 0.768 ' SG ' HG11 ' A' ' 833' ' ' VAL . 1.0 OUTLIER -175.32 -169.76 0.39 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 71.02 108.29 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 59.9 m-85 -126.36 152.77 45.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 65.34 111.04 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.727 ' O ' HG12 ' A' ' 823' ' ' VAL . 0.6 OUTLIER -77.11 -17.72 58.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.135 . . . . 71.11 110.411 179.958 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -76.85 -3.23 37.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.14 . . . . 74.12 109.301 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -128.63 8.72 5.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 52.22 109.293 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 0.727 HG12 ' O ' ' A' ' 820' ' ' THR . 3.4 p -91.9 130.15 41.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 74.34 109.28 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . 0.491 ' O ' HG23 ' A' ' 832' ' ' THR . 0.4 OUTLIER -146.67 120.29 9.16 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 1.105 . . . . 62.3 110.313 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.533 HG21 ' HA ' ' A' ' 828' ' ' GLU . 9.8 p -82.98 156.24 3.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 72.4 109.302 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.533 HG22 ' O ' ' A' ' 826' ' ' ILE . 6.2 mt -103.24 80.33 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 74.14 109.287 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 17.4 mt-10 60.87 47.83 7.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 73.02 110.287 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . 0.533 ' HA ' HG21 ' A' ' 825' ' ' VAL . 9.1 mt-10 50.53 34.36 9.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 71.31 110.26 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . 0.527 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 65.9 m -101.81 -43.56 5.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.123 . . . . 73.14 108.268 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 0.527 ' CG ' ' O ' ' A' ' 829' ' ' CYS . 19.7 m80 -165.23 137.55 4.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 60.31 109.581 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . . . . . . . . . 12.9 m-85 -86.84 131.13 34.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 74.53 110.978 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . 0.491 HG23 ' O ' ' A' ' 824' ' ' ARG . 0.0 OUTLIER -131.55 171.36 13.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 51.12 110.37 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 0.768 HG11 ' SG ' ' A' ' 818' ' ' CYS . 44.7 t -123.47 154.25 29.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 63.5 109.313 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.645 HD21 ' CE1' ' A' ' 918' ' ' PHE . 9.5 mt -118.92 166.11 13.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 71.24 109.308 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 103.73 129.38 6.58 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.51 1.131 . . . . 72.55 111.014 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . 0.408 ' HA ' ' CG ' ' A' ' 839' ' ' LYS . 19.8 p-10 -74.67 -13.93 60.69 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.509 0.77 . . . . 73.52 109.268 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -59.57 -45.04 92.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 64.12 109.289 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . 0.402 ' CG ' ' SG ' ' A' ' 818' ' ' CYS . 11.5 m-85 -80.78 -18.18 48.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 62.41 111.028 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . 0.408 ' CG ' ' HA ' ' A' ' 836' ' ' ASP . 55.9 mttm -60.75 -30.55 70.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 74.55 109.339 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.8 pt-20 -95.02 -10.25 31.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 74.34 110.275 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . 0.48 ' O ' ' HB3' ' A' ' 865' ' ' ALA . 7.6 t -75.5 -22.64 57.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 64.14 108.306 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.563 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.8 p90 -117.95 -169.89 1.77 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 75.14 111.021 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.563 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 9.8 m -152.17 157.33 5.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.132 . . . . 61.43 109.294 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -135.28 129.87 34.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 62.3 110.026 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 12.1 mmm180 -112.64 148.59 39.6 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 74.01 110.294 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.148 0 O-C-N 124.539 1.81 . . . . 45.33 111.023 179.989 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 3.8 m-30 . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.521 0.2 . . . . 53.24 110.987 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 -125.74 140.52 52.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 62.04 110.322 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 24.1 mttp -96.24 142.14 28.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 74.11 109.32 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 4.0 tpt180 -119.34 -6.19 10.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 64.2 110.337 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -171.1 136.47 1.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 72.15 109.314 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . 0.438 ' HA ' HG22 ' A' ' 875' ' ' ILE . 0.4 OUTLIER -86.77 144.08 27.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 63.23 109.336 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.669 HD11 ' HB2' ' A' ' 873' ' ' TRP . 1.0 OUTLIER -113.67 150.99 15.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 63.14 109.25 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 35.0 m-85 -145.11 177.1 9.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 62.03 111.045 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . 0.422 ' SG ' ' CG ' ' A' ' 866' ' ' ARG . 10.5 t -75.4 136.07 40.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 73.52 108.27 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . 0.517 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -79.4 -14.9 58.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 74.4 109.289 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . 0.422 ' CG ' ' SG ' ' A' ' 864' ' ' CYS . 39.7 mmm-85 -51.34 -176.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 61.23 110.279 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 8.8 mm-40 -58.89 -21.13 56.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 61.13 110.283 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 10.7 m120 -97.21 134.78 40.07 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.543 1.152 . . . . 73.32 109.298 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 17.3 m -107.22 -25.7 11.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.541 1.151 . . . . 65.23 108.261 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 21.0 p -66.15 -14.83 62.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 73.1 110.011 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 1.7 m-70 -71.25 112.32 7.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 74.01 109.606 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 16.8 p-10 -103.93 130.37 51.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.491 1.119 . . . . 73.31 109.307 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.669 ' HB2' HD11 ' A' ' 862' ' ' ILE . 40.0 m0 -101.48 -63.4 1.15 Allowed 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.005 -1.109 . . . . 71.35 108.005 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . 0.706 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -144.9 -130.28 2.25 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.503 1.127 . . . . 53.42 111.026 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.706 HG23 ' O ' ' A' ' 874' ' ' GLY . 0.9 OUTLIER -164.07 143.52 2.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.547 0.792 . . . . 62.21 109.313 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.46 ' N ' HG23 ' A' ' 862' ' ' ILE . 2.0 t60 -80.77 110.97 16.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 74.04 109.602 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.535 HG21 ' CG2' ' A' ' 886' ' ' VAL . 16.9 m -108.65 -174.95 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 73.35 109.269 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . 0.429 ' NZ ' ' O ' ' A' ' 879' ' ' TYR . 10.7 tptp -139.14 139.74 37.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 71.52 109.271 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.452 ' CD2' HG22 ' A' ' 881' ' ' THR . 5.0 t80 -149.33 164.86 33.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 74.44 110.982 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . 0.437 ' C ' ' O ' ' A' ' 879' ' ' TYR . 15.4 mmtm -37.08 -65.63 0.29 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 61.1 109.312 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . 0.633 HG23 ' H ' ' A' ' 882' ' ' PHE . 0.1 OUTLIER -41.61 -84.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 51.52 110.37 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . 0.633 ' H ' HG23 ' A' ' 881' ' ' THR . 20.2 m-85 -151.37 174.16 13.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 74.51 110.99 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -92.89 99.33 12.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 72.11 110.27 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.464 ' H ' HD12 ' A' ' 884' ' ' ILE . 1.0 OUTLIER -133.38 162.57 56.85 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 63.04 109.339 179.966 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . 0.456 ' HA ' ' O ' ' A' ' 875' ' ' ILE . 18.5 Cg_endo -74.96 127.29 10.59 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.553 1.817 . . . . 72.12 110.994 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 0.535 ' CG2' HG21 ' A' ' 877' ' ' VAL . 3.6 t -94.88 124.34 47.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 74.03 109.26 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.451 HG22 ' HB3' ' A' ' 891' ' ' SER . 2.7 mm -116.16 162.38 14.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 65.12 109.262 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.412 ' CG ' ' HB2' ' A' ' 891' ' ' SER . 41.1 pttt -112.76 179.09 4.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.14 . . . . 72.14 109.291 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.66 HD11 ' HD2' ' A' ' 905' ' ' TYR . 1.7 tp -78.12 -33.6 18.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 72.13 109.301 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -94.36 30.32 1.99 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 75.31 110.293 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . 0.451 ' HB3' HG22 ' A' ' 887' ' ' ILE . 2.9 t -103.33 -34.78 8.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 72.04 110.037 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -136.79 -177.18 4.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 73.31 110.968 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.857 HG12 HD23 ' A' ' 904' ' ' LEU . 1.3 m -118.11 164.32 14.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 74.14 109.319 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.402 HG12 ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -123.23 109.77 24.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 74.24 109.272 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -113.56 97.24 6.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 74.41 110.286 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.446 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -46.6 142.65 3.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 61.12 109.263 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . 0.406 HD11 ' C ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -88.14 -11.55 10.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 74.24 109.311 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -96.63 -15.94 21.26 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.42 1.075 . . . . 73.5 109.275 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 6.8 p -123.55 -47.7 1.96 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 73.32 110.411 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.97 14.04 59.83 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.522 1.139 . . . . 75.3 110.989 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 14.7 t -88.09 111.24 21.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.514 0.773 . . . . 75.44 109.27 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . 0.479 HE21 HG21 ' A' ' 893' ' ' VAL . 9.1 pt20 -91.0 136.64 32.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.52 1.137 . . . . 74.44 110.267 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.8 m -149.99 144.65 25.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 63.25 110.428 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . 0.857 HD23 HG12 ' A' ' 893' ' ' VAL . 0.4 OUTLIER -123.17 114.71 20.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 73.53 109.241 -179.939 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . 0.66 ' HD2' HD11 ' A' ' 889' ' ' ILE . 17.3 m-85 -70.59 -178.86 1.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 74.4 111.002 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 95.2 p -111.41 -54.84 2.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 72.21 109.977 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . 0.519 ' C ' HG21 ' A' ' 889' ' ' ILE . 0.0 OUTLIER -112.84 154.38 26.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 65.22 109.291 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . 0.446 ' N ' HG21 ' A' ' 889' ' ' ILE . 2.0 m-90 -66.18 -23.39 66.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 70.31 108.031 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.19 -26.01 0.7 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 61.33 109.324 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . 0.419 ' N ' ' C ' ' A' ' 908' ' ' TRP . 3.6 m-20 -91.94 37.68 0.98 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 54.44 109.282 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . 0.436 ' N ' ' O ' ' A' ' 908' ' ' TRP . 37.8 p90 -62.48 153.73 30.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 74.31 110.98 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . 0.481 ' ND1' ' N ' ' A' ' 912' ' ' HIS . 0.5 OUTLIER -123.11 7.29 9.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 75.34 109.579 -179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . 0.505 ' CE1' HG23 ' A' ' 820' ' ' THR . 2.6 m-85 -135.3 -167.63 2.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 64.05 111.038 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -128.09 173.24 10.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 43.31 110.317 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . 0.517 ' HA ' HG13 ' A' ' 825' ' ' VAL . 0.0 OUTLIER -74.49 120.35 19.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.147 . . . . 72.54 109.308 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.638 HG23 ' HD2' ' A' ' 917' ' ' PRO . 6.6 mt -126.12 141.21 39.0 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 65.4 109.24 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.638 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.0 123.83 8.18 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.476 1.777 . . . . 75.42 111.012 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 0.645 ' CE1' HD21 ' A' ' 834' ' ' LEU . 2.4 t80 -52.71 110.13 0.48 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 72.51 111.055 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -74.01 121.15 84.51 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 71.14 109.33 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -14.89 21.03 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.513 1.796 . . . . 73.52 110.958 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -66.5 -24.9 66.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 63.21 109.323 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -83.76 -46.77 11.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 64.45 110.302 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . 0.46 ' SD ' ' CG ' ' A' ' 882' ' ' PHE . 3.2 mtt -42.18 -53.52 4.01 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.5 1.125 . . . . 72.4 110.953 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 51.6 p -164.83 176.17 8.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 74.01 110.057 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 72.11 109.284 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.741 ' CB ' ' HB2' ' A' ' 821' ' ' ALA . 2.0 p-10 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.265 -0.643 . . . . 73.54 109.265 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.846 ' HD2' HG22 ' A' ' 894' ' ' VAL . 12.2 ttpt -120.67 153.97 36.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 71.11 109.283 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.536 ' HE2' ' CE2' ' A' ' 819' ' ' TYR . 30.7 ttmt -97.08 160.34 14.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.441 1.088 . . . . 71.54 109.35 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.799 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.4 mp -130.51 147.63 52.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.112 . . . . 51.01 109.313 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . 0.729 HD23 ' O ' ' A' ' 814' ' ' LYS . 6.4 mp -124.5 169.32 11.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 74.05 109.3 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.487 ' SG ' ' CE2' ' A' ' 873' ' ' TRP . 0.0 OUTLIER -104.47 110.16 22.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 72.24 108.28 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.07 -28.4 0.09 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 75.44 110.338 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.417 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.2 OUTLIER -42.65 -77.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 63.34 109.3 179.956 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 8.5 t -119.55 23.06 11.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 75.43 108.303 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.729 ' O ' HD23 ' A' ' 809' ' ' LEU . 3.2 mmmm 48.56 61.26 3.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 72.35 109.316 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -125.77 145.31 50.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 61.12 109.283 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.722 ' C ' HD13 ' A' ' 816' ' ' LEU . 0.7 OUTLIER -40.24 134.21 1.65 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 74.0 109.345 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.514 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -122.26 -43.17 2.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 65.14 109.265 -179.937 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 3.4 p -174.52 -173.2 0.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 65.25 108.263 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . 0.747 ' O ' HG23 ' A' ' 823' ' ' VAL . 71.2 m-85 -127.47 157.45 40.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 74.2 111.005 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.736 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -78.52 -8.69 58.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 73.5 110.428 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . 0.741 ' HB2' ' CB ' ' A' ' 805' ' ' ASN . . . -83.04 -11.26 58.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 54.5 109.297 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . 0.428 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 20.2 m-20 -113.35 -12.47 13.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 73.23 109.317 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 0.747 HG23 ' O ' ' A' ' 819' ' ' TYR . 59.2 t -73.03 132.57 33.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 61.13 109.281 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 47.4 mtt180 -154.42 117.37 4.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 64.13 110.278 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.529 HG23 ' C ' ' A' ' 830' ' ' HIS . 4.3 p -80.59 155.78 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 75.45 109.314 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.635 HG22 ' O ' ' A' ' 826' ' ' ILE . 4.6 mt -97.34 80.62 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 61.34 109.288 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 58.0 mm-40 55.08 43.35 29.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.133 . . . . 73.53 110.315 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . 0.43 ' H ' HG13 ' A' ' 825' ' ' VAL . 19.6 mt-10 66.54 23.85 10.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 71.33 110.336 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . 0.529 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 44.1 t -87.55 -54.0 4.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 74.14 108.364 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 0.563 ' HB3' HG13 ' A' ' 886' ' ' VAL . 33.5 m80 -165.1 145.62 7.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 72.2 109.634 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . 0.418 ' OH ' ' CB ' ' A' ' 911' ' ' PHE . 24.1 m-85 -78.57 105.86 10.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 74.23 111.043 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . 0.579 HG21 HD13 ' A' ' 884' ' ' ILE . 38.3 p -125.3 117.89 24.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.161 . . . . 70.42 110.411 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 0.641 ' CG1' HG22 ' A' ' 823' ' ' VAL . 1.0 OUTLIER -90.17 169.57 1.35 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 71.11 109.28 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.625 HD12 ' N ' ' A' ' 834' ' ' LEU . 0.0 OUTLIER -133.11 -177.97 4.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 71.53 109.29 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 107.01 138.81 9.05 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.498 1.124 . . . . 75.14 111.048 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -77.28 -16.78 58.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 0.788 . . . . 60.3 109.32 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -65.56 -34.41 78.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 41.32 109.286 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 51.9 t80 -83.4 -21.13 33.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 75.22 110.963 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 53.3 mttt -60.83 -34.23 74.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 75.32 109.345 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 3.4 pt-20 -87.14 -7.75 57.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 73.11 110.336 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 67.4 m -79.71 -29.27 40.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.58 1.175 . . . . 62.02 108.306 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.467 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.5 p90 -129.84 -170.19 2.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 63.33 110.957 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.467 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 2.0 m -151.61 172.97 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 71.11 109.297 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.0 t -146.18 131.02 18.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 75.43 109.954 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 15.3 mmm-85 -119.84 148.4 46.33 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 71.5 110.281 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.166 0 O-C-N 124.49 1.784 . . . . 54.45 111.008 -179.983 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 . . . . . 0 N--CA 1.453 -0.317 0 CA-C-O 120.489 0.185 . . . . 72.12 111.016 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -113.59 97.5 6.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 64.1 110.334 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . 0.522 ' HB3' HG12 ' A' ' 877' ' ' VAL . 12.9 pttt -82.08 131.52 35.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 74.33 109.275 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 57.1 mtp85 -128.44 18.05 6.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 64.42 110.316 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -164.84 122.28 1.61 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 53.05 109.288 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 1.1 mptm? -77.39 165.56 24.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 73.11 109.273 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.468 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.1 pp -136.09 135.95 49.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 75.11 109.297 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 53.4 m-85 -133.6 175.01 9.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 72.51 110.984 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 8.8 t -74.86 139.6 43.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 62.14 108.281 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . 0.421 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -77.03 -17.19 58.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 73.34 109.315 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 6.2 mmp_? -55.38 173.99 0.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 64.22 110.319 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 26.8 tt0 -47.28 -34.63 6.87 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.559 1.162 . . . . 72.52 110.288 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . 0.646 ' CB ' ' CD2' ' A' ' 871' ' ' HIS . 35.4 m120 -70.0 130.26 41.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 74.2 109.273 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 9.6 m -107.63 -22.33 12.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 63.41 108.269 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 7.2 t -92.11 32.94 1.1 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 54.22 109.998 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . 0.646 ' CD2' ' CB ' ' A' ' 868' ' ' ASN . 2.0 m-70 -112.14 108.69 18.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 73.3 109.57 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 4.9 p-10 -103.86 121.09 42.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 64.23 109.299 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.487 ' CE2' ' SG ' ' A' ' 810' ' ' CYS . 31.5 m0 -94.95 -31.82 13.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 73.13 107.998 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . 0.415 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -172.93 -135.28 1.95 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.499 1.124 . . . . 74.4 111.038 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.634 HD13 HG13 ' A' ' 877' ' ' VAL . 1.2 pp -150.84 171.06 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.448 0.734 . . . . 65.41 109.341 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.468 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -109.28 125.75 52.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 71.22 109.569 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.634 HG13 HD13 ' A' ' 875' ' ' ILE . 3.0 m -133.65 176.08 9.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 72.45 109.241 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 17.3 tttm -135.68 144.71 46.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 74.34 109.326 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.5 ' CE2' HG23 ' A' ' 881' ' ' THR . 5.7 t80 -136.71 152.29 50.2 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 73.11 110.97 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 5.5 mptp? -40.46 -32.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 70.21 109.27 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . 0.5 HG23 ' CE2' ' A' ' 879' ' ' TYR . 60.3 p -71.49 -76.01 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 63.21 110.405 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . 0.54 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 63.9 m-85 -150.86 173.71 13.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 63.14 110.95 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -104.16 110.35 22.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 74.41 110.283 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.764 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 0.8 OUTLIER -150.18 163.68 23.5 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 62.25 109.291 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 145.85 32.2 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.49 1.784 . . . . 71.02 111.022 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 0.563 HG13 ' HB3' ' A' ' 830' ' ' HIS . 78.3 t -112.99 116.09 51.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 21.03 109.285 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.549 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.2 mt -113.33 173.0 3.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 71.32 109.288 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.549 ' H ' HG22 ' A' ' 887' ' ' ILE . 0.0 OUTLIER -105.74 -175.23 2.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 73.13 109.295 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.618 HG21 ' O ' ' A' ' 907' ' ' LYS . 7.9 tt -95.47 -17.25 7.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 71.23 109.309 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 2.3 pp20? -105.81 11.51 31.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 73.04 110.299 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 4.2 t -83.34 -39.44 20.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 21.44 109.986 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -131.64 166.93 20.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 75.11 111.012 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.69 HG12 HD23 ' A' ' 904' ' ' LEU . 1.2 m -97.16 162.67 2.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 74.01 109.34 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.846 HG22 ' HD2' ' A' ' 806' ' ' LYS . 1.7 p -123.39 110.46 26.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 75.04 109.281 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.6 tt0 -114.73 122.27 45.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 70.32 110.316 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.449 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -72.0 142.76 49.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 75.33 109.276 -179.936 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -87.75 -9.31 10.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 75.32 109.346 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.98 -15.57 19.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 43.41 109.296 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 8.7 p -124.98 -47.75 1.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 75.21 110.411 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 91.02 14.44 57.7 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.544 1.153 . . . . 53.21 110.962 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 5.6 t -89.37 112.24 24.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.509 0.77 . . . . 55.51 109.304 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.3 pt20 -94.67 144.07 25.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 75.12 110.315 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.6 m -152.51 145.09 24.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 65.04 110.39 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . 0.69 HD23 HG12 ' A' ' 893' ' ' VAL . 0.4 OUTLIER -120.71 112.8 19.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 74.04 109.298 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 30.7 m-85 -77.22 172.55 13.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 73.22 111.005 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 77.2 p -115.64 -36.52 4.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 74.43 109.985 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . 0.618 ' O ' HG21 ' A' ' 889' ' ' ILE . 0.1 OUTLIER -116.79 160.7 20.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 73.1 109.264 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . 0.5 ' CZ3' ' HD3' ' A' ' 907' ' ' LYS . 3.9 m-90 -83.23 -32.8 26.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.137 . . . . 74.43 108.003 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 21.7 pttt -45.31 -27.67 0.7 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 74.23 109.282 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . 0.401 ' N ' ' C ' ' A' ' 908' ' ' TRP . 7.5 t70 -92.55 40.05 1.04 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.463 1.102 . . . . 74.25 109.317 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 908' ' ' TRP . 6.5 p90 -78.76 156.68 28.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 60.12 111.03 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 13.0 t-160 -121.07 12.7 11.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 55.25 109.616 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . 0.575 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 2.5 m-85 -117.02 -174.44 2.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.522 1.139 . . . . 75.33 111.015 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -135.43 166.61 22.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 75.1 110.255 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 4.8 ptpp? -66.64 120.9 14.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 74.11 109.256 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.715 HG23 ' HD2' ' A' ' 917' ' ' PRO . 47.0 mt -131.64 142.33 44.9 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 72.31 109.339 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.715 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.04 125.4 9.27 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.479 1.778 . . . . 70.35 111.01 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 0.764 ' HZ ' HG21 ' A' ' 884' ' ' ILE . 7.5 t80 -64.93 108.83 1.9 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 74.13 111.022 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 21.5 m-20 -80.08 129.99 68.02 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 71.21 109.308 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . 0.54 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -74.99 -17.72 19.33 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.497 1.788 . . . . 75.02 111.009 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.58 -22.03 66.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 74.24 109.325 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . 0.49 ' HB2' HD22 ' A' ' 834' ' ' LEU . 1.7 mt-10 -88.31 -37.58 15.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.152 . . . . 72.33 110.273 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . 0.579 ' HE2' HG23 ' A' ' 884' ' ' ILE . 34.7 ttm -51.11 -52.0 48.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 74.23 110.987 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 5.1 m -158.43 177.91 10.73 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 71.01 109.982 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.484 1.115 . . . . 71.4 109.287 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.458 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 1.7 t-20 . . . . . 0 N--CA 1.452 -0.338 0 N-CA-C 109.355 -0.609 . . . . 71.21 109.355 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.653 ' H ' HG22 ' A' ' 820' ' ' THR . 15.6 ttpt -124.86 147.36 48.82 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 74.23 109.337 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 895' ' ' GLU . 25.6 ttmt -96.52 153.9 17.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 74.33 109.321 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.522 ' HG ' HG12 ' A' ' 894' ' ' VAL . 5.4 mp -122.73 156.4 34.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.1 . . . . 74.11 109.264 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . 0.53 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.2 mp -134.1 167.99 19.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 74.33 109.287 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.526 ' SG ' ' CG ' ' A' ' 873' ' ' TRP . 0.5 OUTLIER -104.57 107.55 18.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.098 . . . . 71.3 108.32 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . 0.61 ' HD2' HD22 ' A' ' 904' ' ' LEU . 31.3 ttt85 -42.58 -26.44 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 72.43 110.327 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.453 ' CE ' ' HB3' ' A' ' 873' ' ' TRP . 0.0 OUTLIER -44.16 -79.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 42.01 109.315 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 6.4 t -115.14 19.72 15.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 73.45 108.292 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.53 ' C ' HD23 ' A' ' 809' ' ' LEU . 0.0 OUTLIER 50.35 68.47 0.76 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.145 . . . . 72.04 109.334 -179.966 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . 0.408 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -133.43 150.1 51.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 33.25 109.329 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.573 HD22 ' H ' ' A' ' 817' ' ' ALA . 1.6 tm? -39.91 134.44 1.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 73.05 109.266 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.573 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -118.2 -48.98 2.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 32.43 109.296 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . 0.777 ' HB2' HG11 ' A' ' 833' ' ' VAL . 1.8 p -177.34 -173.35 0.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 65.42 108.258 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 58.0 m-85 -121.92 145.4 48.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 74.24 110.97 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.653 HG22 ' H ' ' A' ' 806' ' ' LYS . 1.1 t -63.03 -24.37 67.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 70.55 110.41 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -74.99 -3.39 32.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 74.13 109.297 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . 0.4 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 72.5 m-20 -127.38 4.57 6.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.447 1.092 . . . . 53.11 109.307 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 1.088 HG23 HG22 ' A' ' 833' ' ' VAL . 0.9 OUTLIER -100.49 124.16 53.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 74.41 109.29 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . 0.455 ' CD ' ' O ' ' A' ' 823' ' ' VAL . 2.4 mmm-85 -144.6 126.42 15.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 65.53 110.309 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.441 HG23 ' HA ' ' A' ' 915' ' ' LYS . 4.5 m -79.52 146.12 8.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 72.43 109.308 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.665 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.3 mt -91.1 82.89 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 74.23 109.283 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 45.4 mt-10 66.14 35.45 6.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 73.52 110.288 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 53.84 40.81 31.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 71.32 110.311 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 19.5 m -112.06 -36.75 5.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 43.32 108.304 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 0.657 ' HB2' HG13 ' A' ' 886' ' ' VAL . 0.3 OUTLIER -162.72 155.28 19.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 74.12 109.62 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . 0.514 ' CD2' ' CZ2' ' A' ' 908' ' ' TRP . 10.7 m-85 -88.6 130.37 35.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 72.52 110.998 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . 0.599 HG21 ' CD1' ' A' ' 826' ' ' ILE . 3.3 p -138.83 118.77 13.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.45 1.094 . . . . 75.44 110.378 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 1.088 HG22 HG23 ' A' ' 823' ' ' VAL . 21.9 t -99.41 145.55 10.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.105 . . . . 53.41 109.282 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.66 HD22 ' HB2' ' A' ' 922' ' ' GLU . 0.5 OUTLIER -117.59 165.23 13.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 62.04 109.296 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . 0.59 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 110.86 122.26 4.3 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.522 1.139 . . . . 63.55 111.001 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . 0.46 ' HA ' ' CG ' ' A' ' 839' ' ' LYS . 7.4 p-10 -65.86 -11.8 49.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 0.772 . . . . 64.32 109.346 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -57.12 -47.64 80.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 34.42 109.318 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . 0.59 ' CD2' ' O ' ' A' ' 835' ' ' GLY . 1.4 p90 -82.55 -19.05 39.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 71.34 111.013 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . 0.5 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 57.3 mttt -60.26 -34.69 74.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 53.52 109.265 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -85.05 -9.34 58.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.436 1.085 . . . . 72.14 110.295 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 72.9 m -86.48 -33.86 20.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.424 1.078 . . . . 65.22 108.275 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.5 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.2 OUTLIER -110.9 -170.4 1.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 74.41 111.006 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.779 HG22 ' O ' ' A' ' 863' ' ' PHE . 4.2 m -151.89 160.92 3.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.532 1.145 . . . . 64.31 109.31 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 6.8 p -133.0 123.99 26.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 63.11 110.03 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . 0.66 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 2.5 mmt180 -102.69 133.99 20.14 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 74.43 110.286 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.146 0 O-C-N 124.448 1.762 . . . . 74.15 110.985 -179.976 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 23.9 m-85 . . . . . 0 N--CA 1.454 -0.272 0 CA-C-O 120.513 0.197 . . . . 72.12 110.973 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -111.64 94.64 5.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 75.12 110.3 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . 0.766 ' HA ' HG12 ' A' ' 877' ' ' VAL . 9.3 tttm -88.13 125.64 34.7 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 73.43 109.26 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 15.9 mmm180 -117.36 7.4 12.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 75.53 110.315 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . 0.828 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -173.58 163.08 4.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 53.52 109.268 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . 0.454 ' HG3' ' CE ' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -110.85 167.1 10.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 53.45 109.332 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.422 ' C ' ' CG ' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -129.68 147.93 33.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 71.34 109.298 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . 0.779 ' O ' HG22 ' A' ' 843' ' ' VAL . 27.8 m-85 -156.1 154.95 31.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 55.44 110.991 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . 0.58 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 30.6 p -57.08 132.49 53.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 54.2 108.345 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . 0.602 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -71.02 -15.29 62.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 63.24 109.351 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 15.7 mmm180 -58.47 -175.77 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 74.34 110.294 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 56.1 tt0 -45.23 -63.22 0.98 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.434 1.084 . . . . 71.03 110.284 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 62.9 m-80 -49.06 125.96 11.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 52.43 109.322 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 5.8 m -108.6 -19.91 13.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 74.0 108.299 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 4.3 t -97.01 34.57 1.71 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.124 . . . . 74.33 110.023 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 5.1 m170 -119.62 97.59 5.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 70.11 109.585 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . 0.538 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 0.8 OUTLIER -104.1 133.73 48.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 75.33 109.313 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.58 ' HE1' ' N ' ' A' ' 864' ' ' CYS . 0.0 OUTLIER -124.71 9.51 8.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 75.35 108.044 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -173.58 -163.75 27.67 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.476 1.11 . . . . 71.42 111.039 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.478 ' O ' HD12 ' A' ' 875' ' ' ILE . 1.0 OUTLIER -152.29 155.68 6.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.48 0.753 . . . . 72.43 109.273 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.828 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.7 t60 -99.13 110.87 23.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 72.41 109.563 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.766 HG12 ' HA ' ' A' ' 858' ' ' LYS . 6.3 m -125.51 -173.21 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 65.03 109.271 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 63.8 tttt -133.84 144.5 48.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 71.12 109.299 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.447 ' C ' ' N ' ' A' ' 881' ' ' THR . 6.9 t80 -127.71 146.47 50.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 73.41 111.008 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 34.7 mmtt -40.51 -29.69 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 61.43 109.283 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . 0.447 ' N ' ' C ' ' A' ' 879' ' ' TYR . 2.7 m -80.95 -70.35 0.54 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.135 . . . . 71.41 110.394 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . 0.566 ' CE2' ' HB3' ' A' ' 920' ' ' PRO . 56.9 m-85 -150.86 173.91 13.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.116 . . . . 73.14 110.981 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -104.35 120.6 41.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 53.14 110.317 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.573 HG12 ' CE2' ' A' ' 918' ' ' PHE . 0.9 OUTLIER -154.52 165.63 17.67 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 64.21 109.301 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 135.73 19.39 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.547 1.814 . . . . 51.31 110.998 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 0.657 HG13 ' HB2' ' A' ' 830' ' ' HIS . 97.6 t -102.21 140.74 19.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 71.33 109.299 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.727 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.0 mt -133.06 -177.94 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 73.24 109.329 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.727 ' H ' HG22 ' A' ' 887' ' ' ILE . 1.3 ptpm? -135.24 -175.22 3.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 33.43 109.291 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.434 ' CD1' ' HA ' ' A' ' 908' ' ' TRP . 7.3 tt -86.73 -38.21 12.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 73.23 109.261 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 -92.2 37.7 0.99 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 72.25 110.33 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . 0.456 ' OG ' HG22 ' A' ' 887' ' ' ILE . 1.2 p -116.39 -51.47 2.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.586 1.179 . . . . 62.21 109.972 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . 0.46 ' CD2' HG21 ' A' ' 887' ' ' ILE . 1.0 OUTLIER -114.76 -177.9 3.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 72.31 111.032 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.56 HG21 HE21 ' A' ' 902' ' ' GLN . 1.0 OUTLIER -121.17 169.72 12.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 43.24 109.277 -179.99 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.522 HG12 ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -123.92 109.45 23.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 72.3 109.33 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . 0.472 ' CG ' ' HG2' ' A' ' 902' ' ' GLN . 26.6 tt0 -106.47 96.96 6.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 54.1 110.291 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.442 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -50.34 138.61 16.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 75.33 109.266 -179.96 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.85 -13.96 9.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 72.23 109.268 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -92.79 -16.06 25.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 73.32 109.318 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . 0.722 ' OG1' HG12 ' A' ' 901' ' ' VAL . 30.3 p -123.67 -47.64 1.95 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 54.14 110.365 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.442 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.74 23.02 34.47 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.509 1.13 . . . . 61.23 111.017 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . 0.722 HG12 ' OG1' ' A' ' 899' ' ' THR . 1.3 p -104.14 123.44 57.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.465 0.744 . . . . 74.33 109.304 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . 0.56 HE21 HG21 ' A' ' 893' ' ' VAL . 18.0 mt-30 -80.99 154.13 27.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 70.2 110.297 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . 0.424 ' HB ' HG23 ' A' ' 894' ' ' VAL . 3.0 m -154.08 133.8 12.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 64.32 110.413 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . 0.61 HD22 ' HD2' ' A' ' 811' ' ' ARG . 0.4 OUTLIER -130.55 116.98 18.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 63.13 109.319 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . 0.525 ' CD1' ' CG ' ' A' ' 910' ' ' ASP . 13.3 m-85 -85.62 -176.55 6.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 73.15 110.99 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 9.9 p -118.5 -53.85 2.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 54.32 109.997 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 7.9 tppt? -106.05 156.94 17.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 73.21 109.276 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . 0.514 ' CZ2' ' CD2' ' A' ' 831' ' ' TYR . 5.3 m0 -61.33 -22.58 65.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 70.32 107.992 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 9.6 ptmm? -46.05 -26.22 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 51.31 109.287 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . 0.525 ' CG ' ' CD1' ' A' ' 905' ' ' TYR . 5.0 t0 -91.92 37.77 0.98 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 70.44 109.328 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 908' ' ' TRP . 15.9 p90 -66.59 156.92 33.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 54.22 111.07 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . 0.537 ' O ' ' CD1' ' A' ' 913' ' ' PHE . 3.3 m170 -129.33 12.18 5.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 73.52 109.619 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . 0.537 ' CD1' ' O ' ' A' ' 912' ' ' HIS . 9.1 m-85 -153.37 -178.75 7.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.09 . . . . 64.53 111.024 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -121.79 179.5 4.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 74.43 110.284 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . 0.441 ' HA ' HG23 ' A' ' 825' ' ' VAL . 1.9 ptmt -66.39 123.98 21.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 72.02 109.288 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.719 HG23 ' HD2' ' A' ' 917' ' ' PRO . 8.6 mt -134.25 142.39 42.89 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 70.52 109.29 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.719 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.1 Cg_endo -75.03 134.08 17.32 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.496 1.788 . . . . 75.41 110.995 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 0.573 ' CE2' HG12 ' A' ' 884' ' ' ILE . 2.7 t80 -73.79 128.91 36.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.548 1.155 . . . . 74.43 110.969 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -98.03 127.68 36.15 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 71.24 109.29 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . 0.566 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.04 -11.29 21.41 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.471 1.774 . . . . 72.34 110.995 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -76.15 -19.28 58.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 72.35 109.292 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . 0.66 ' HB2' HD22 ' A' ' 834' ' ' LEU . 2.6 mt-10 -83.14 -48.18 10.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 72.44 110.293 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . 0.45 ' HG3' ' N ' ' A' ' 924' ' ' SER . 4.0 ptp -65.2 -37.9 88.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 71.21 111.006 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . 0.45 ' N ' ' HG3' ' A' ' 923' ' ' MET . 9.6 m -94.53 167.15 11.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 75.14 110.031 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 12.6 ttmm . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 72.32 109.326 179.981 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.589 ' ND2' ' HB2' ' A' ' 821' ' ' ALA . 3.0 t-20 . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 109.239 -0.652 . . . . 74.25 109.239 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.857 ' HD2' HG22 ' A' ' 894' ' ' VAL . 17.6 ttpt -138.56 150.86 46.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 73.43 109.313 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.436 ' HG3' HD23 ' A' ' 816' ' ' LEU . 31.0 ttpt -97.96 156.56 16.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 64.25 109.259 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.414 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 5.1 mp -125.95 154.39 42.9 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 71.32 109.298 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . 0.501 HD23 ' C ' ' A' ' 814' ' ' LYS . 3.1 mp -134.08 166.87 21.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 73.33 109.288 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.5 OUTLIER -104.36 107.91 19.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 61.22 108.301 -179.989 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 1.2 tmt_? -44.6 -25.98 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 72.45 110.306 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.494 ' HD2' ' CE1' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -42.84 -76.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 75.4 109.35 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 5.9 t -118.65 19.78 13.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 74.24 108.295 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.501 ' C ' HD23 ' A' ' 809' ' ' LEU . 5.5 mmmm 51.52 70.4 0.55 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 73.53 109.333 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . 0.401 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -136.9 144.64 43.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 43.41 109.291 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.705 ' C ' HD13 ' A' ' 816' ' ' LEU . 0.8 OUTLIER -40.2 133.84 1.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 74.11 109.264 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.516 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -118.37 -48.24 2.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 32.14 109.299 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 3.4 p -170.89 -173.07 1.25 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.481 1.113 . . . . 73.34 108.307 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . 0.446 ' O ' HG23 ' A' ' 823' ' ' VAL . 94.4 m-85 -131.75 142.39 49.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 75.15 111.008 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.739 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.8 OUTLIER -58.78 -27.08 64.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.431 1.082 . . . . 61.31 110.403 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . 0.589 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -60.7 -18.89 56.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 64.44 109.274 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . 0.416 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 0.9 OUTLIER -125.29 35.15 4.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 62.45 109.309 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 0.57 HG22 ' CG2' ' A' ' 833' ' ' VAL . 4.9 t -110.14 129.62 64.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 74.34 109.298 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . 0.673 ' HD2' HD11 ' A' ' 834' ' ' LEU . 9.8 mtt180 -145.23 133.59 21.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 73.44 110.305 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.692 HG12 ' O ' ' A' ' 830' ' ' HIS . 1.9 m -101.7 155.91 4.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 72.2 109.322 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.515 HG22 ' O ' ' A' ' 826' ' ' ILE . 9.1 mt -105.62 86.63 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 71.11 109.258 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 69.32 30.4 4.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.105 . . . . 64.35 110.252 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 27.0 mt-10 54.26 39.91 31.25 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 1.141 . . . . 50.42 110.306 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 33.2 m -114.25 -38.81 4.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 72.44 108.307 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 0.754 ' HB3' HG13 ' A' ' 886' ' ' VAL . 2.6 m80 -134.28 163.33 29.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.158 . . . . 72.31 109.579 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . 0.426 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 10.4 m-85 -125.18 108.41 11.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 61.42 111.009 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . 0.719 HG23 ' O ' ' A' ' 885' ' ' PRO . 7.1 m -118.62 -174.81 2.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 74.13 110.397 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 0.707 ' H ' HG22 ' A' ' 832' ' ' THR . 2.7 t -144.32 162.45 14.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 73.53 109.3 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.673 HD11 ' HD2' ' A' ' 824' ' ' ARG . 3.1 mt -125.63 171.1 10.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 51.04 109.326 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 108.58 104.47 2.92 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.481 1.113 . . . . 72.12 111.02 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . 0.458 ' HA ' ' CG ' ' A' ' 839' ' ' LYS . 7.1 t70 -49.91 -25.56 3.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 0.784 . . . . 65.43 109.341 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -50.63 -41.98 55.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 74.14 109.327 179.944 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 13.3 m-85 -85.44 -21.62 28.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 71.32 110.999 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . 0.473 ' O ' ' CD1' ' A' ' 842' ' ' PHE . 61.9 mttt -57.64 -31.67 66.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 74.51 109.282 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 -94.01 -15.45 24.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 71.32 110.3 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 8.5 t -71.69 -21.84 61.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 71.13 108.274 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.473 ' CD1' ' O ' ' A' ' 839' ' ' LYS . 1.5 p90 -118.62 -169.9 1.8 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 71.02 111.002 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.458 ' O ' ' CD2' ' A' ' 842' ' ' PHE . 3.4 m -150.55 175.49 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 73.55 109.264 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.1 t -134.86 141.74 46.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.155 . . . . 51.32 110.011 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . 0.499 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 5.7 mmm-85 -133.23 156.26 80.07 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.135 . . . . 64.52 110.27 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.361 1.197 0 O-C-N 124.468 1.773 . . . . 73.43 110.999 179.998 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . 0.538 ' CZ ' ' NE2' ' A' ' 830' ' ' HIS . 3.8 m-30 . . . . . 0 N--CA 1.453 -0.275 0 CA-C-O 120.535 0.207 . . . . 73.51 111.031 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -134.31 94.62 3.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 73.42 110.277 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . 0.413 ' HE3' ' N ' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -61.72 168.13 3.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 65.34 109.292 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 12.3 mmt85 -132.98 8.09 4.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.115 . . . . 73.55 110.3 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . 0.499 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -167.02 137.59 3.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 61.4 109.319 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . 0.531 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 4.0 mptt -93.71 119.41 32.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.425 1.078 . . . . 65.4 109.324 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.477 HD11 ' HB2' ' A' ' 873' ' ' TRP . 1.4 pp -98.1 149.71 5.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 54.42 109.311 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . 0.531 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 47.9 m-85 -145.51 175.42 10.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 74.02 110.969 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . 0.434 ' HB3' ' CD2' ' A' ' 871' ' ' HIS . 14.1 p -74.02 139.46 44.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 71.15 108.358 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -74.3 -12.81 60.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 62.24 109.324 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 12.2 mmm180 -52.67 -173.6 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 75.5 110.298 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 70.6 mt-30 -66.34 -42.71 87.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.468 1.105 . . . . 75.41 110.27 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 34.1 m120 -44.23 141.59 1.76 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 73.14 109.294 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 61.6 m -111.19 -36.57 5.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 73.34 108.302 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 5.7 t -93.25 34.32 1.15 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 60.44 110.019 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . 0.494 ' CE1' ' HD2' ' A' ' 812' ' ' LYS . 2.3 t-160 -115.84 98.33 6.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 74.11 109.596 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . 0.439 ' HB2' ' CE2' ' A' ' 863' ' ' PHE . 36.5 t0 -103.89 134.03 47.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 75.35 109.305 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.493 ' CD1' ' NE2' ' A' ' 871' ' ' HIS . 24.9 m0 -83.06 -49.07 9.91 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.133 . . . . 75.54 107.983 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . 0.737 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -164.32 -121.03 0.54 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.501 1.125 . . . . 71.12 110.951 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.737 HG23 ' O ' ' A' ' 874' ' ' GLY . 1.2 pp -163.82 144.24 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.5 0.764 . . . . 75.44 109.283 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.463 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 3.0 t60 -81.73 108.02 14.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 73.53 109.622 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.704 HG13 HD13 ' A' ' 875' ' ' ILE . 24.9 m -105.59 176.61 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 65.54 109.326 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.3 134.27 43.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 74.54 109.28 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.573 ' CE2' ' OG1' ' A' ' 881' ' ' THR . 9.5 t80 -134.09 148.08 50.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 73.33 110.993 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.39 -31.66 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 75.43 109.302 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . 0.573 ' OG1' ' CE2' ' A' ' 879' ' ' TYR . 21.6 m -69.37 -74.33 0.13 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 73.22 110.412 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . 0.551 ' CZ ' ' HB3' ' A' ' 920' ' ' PRO . 6.1 m-85 -150.57 172.45 15.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 64.45 110.969 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 4.7 pm0 -102.72 102.34 12.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.127 . . . . 75.44 110.294 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.632 HG21 ' CZ ' ' A' ' 918' ' ' PHE . 1.1 pp -145.51 162.33 37.17 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 74.54 109.291 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . 0.719 ' O ' HG23 ' A' ' 832' ' ' THR . 18.3 Cg_endo -75.0 138.03 22.49 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.481 1.779 . . . . 64.31 110.985 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 0.754 HG13 ' HB3' ' A' ' 830' ' ' HIS . 20.1 t -110.41 130.35 63.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.155 . . . . 72.32 109.267 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 13.7 mt -130.09 161.59 39.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 54.43 109.297 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.417 ' O ' ' CZ ' ' A' ' 892' ' ' PHE . 0.6 OUTLIER -88.94 -174.89 4.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 63.24 109.322 179.969 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.461 HD12 ' HA ' ' A' ' 908' ' ' TRP . 6.1 tt -91.16 -36.75 8.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 64.21 109.332 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -82.62 -5.46 58.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 64.23 110.309 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -64.24 -38.0 89.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 64.12 110.018 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . 0.417 ' CZ ' ' O ' ' A' ' 888' ' ' LYS . 0.5 OUTLIER -129.77 167.24 18.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 74.2 111.007 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.571 HG21 HE21 ' A' ' 902' ' ' GLN . 1.0 OUTLIER -99.63 163.7 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.107 . . . . 63.41 109.332 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.857 HG22 ' HD2' ' A' ' 806' ' ' LYS . 1.2 p -118.81 109.31 26.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 74.25 109.318 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . 0.425 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.3 tt0 -110.1 115.7 30.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 73.24 110.317 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.417 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -73.46 143.4 46.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 63.03 109.347 179.989 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -89.71 -16.07 8.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 63.02 109.312 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -91.3 -19.42 22.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 62.22 109.24 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . 0.982 ' OG1' HG12 ' A' ' 901' ' ' VAL . 5.0 p -117.6 -29.45 5.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 55.01 110.415 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.417 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 67.56 25.43 73.88 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.484 1.115 . . . . 62.01 111.007 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . 0.982 HG12 ' OG1' ' A' ' 899' ' ' THR . 7.2 p -111.55 133.37 57.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.456 0.739 . . . . 62.31 109.313 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . 0.571 HE21 HG21 ' A' ' 893' ' ' VAL . 8.2 pt20 -103.64 149.72 24.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 55.43 110.3 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . 0.405 ' OG1' ' C ' ' A' ' 902' ' ' GLN . 2.4 m -154.01 141.46 19.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 74.42 110.387 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -117.55 130.15 56.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 54.23 109.276 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 57.7 m-85 -98.45 -166.93 1.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 64.0 111.018 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 13.2 m -128.0 -50.87 1.33 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 51.14 109.956 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . 0.454 ' HD3' ' CZ3' ' A' ' 908' ' ' TRP . 0.2 OUTLIER -105.28 159.39 15.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 64.11 109.312 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . 0.461 ' HA ' HD12 ' A' ' 889' ' ' ILE . 0.8 OUTLIER -77.13 -15.87 59.38 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.988 -1.116 . . . . 51.41 107.988 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.52 -23.58 1.67 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.145 . . . . 72.41 109.309 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -91.99 35.55 0.98 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 63.33 109.268 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 51.5 p90 -68.81 157.01 37.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 65.02 111.014 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 1.1 t60 -128.86 18.65 6.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.132 . . . . 74.53 109.638 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . 0.543 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 4.7 m-85 -143.59 -177.24 5.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 60.24 111.021 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 21.4 pt-20 -128.02 168.15 15.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 74.32 110.283 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . 0.654 ' HA ' HG23 ' A' ' 825' ' ' VAL . 0.0 OUTLIER -62.81 126.63 27.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 74.33 109.317 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.701 HG23 ' HD2' ' A' ' 917' ' ' PRO . 11.6 mt -134.82 142.34 41.95 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 73.43 109.308 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.701 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.0 118.55 5.31 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.547 1.814 . . . . 60.23 111.023 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 0.653 ' CE1' HD21 ' A' ' 834' ' ' LEU . 3.5 t80 -52.57 99.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.554 1.159 . . . . 75.22 111.061 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -64.94 125.8 89.83 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 45.25 109.337 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . 0.551 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.02 -19.55 17.69 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.524 1.802 . . . . 72.13 110.981 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.11 -15.73 62.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 60.11 109.317 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . 0.485 ' OE1' ' CZ ' ' A' ' 824' ' ' ARG . 1.4 mt-10 -102.52 -21.64 14.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 74.44 110.327 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . 0.47 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 20.9 tpp -73.77 -32.56 63.85 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.578 1.174 . . . . 73.43 110.992 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 1.7 p -148.43 152.01 36.22 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.474 1.109 . . . . 72.03 110.033 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 21.8 ttpp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.152 . . . . 70.44 109.329 179.997 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.622 ' OD1' ' HB2' ' A' ' 821' ' ' ALA . 7.0 t30 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 109.318 -0.623 . . . . 72.24 109.318 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.749 ' HD2' HG22 ' A' ' 894' ' ' VAL . 0.9 OUTLIER -133.7 150.64 51.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 62.54 109.295 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 895' ' ' GLU . 27.5 ttmt -97.1 155.55 16.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 71.21 109.326 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.57 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.9 mp -123.1 149.16 44.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 72.44 109.299 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . 0.686 HD22 ' NE2' ' A' ' 902' ' ' GLN . 6.1 mp -129.66 170.37 13.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 54.13 109.311 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.444 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.6 OUTLIER -104.8 108.17 19.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 72.52 108.294 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 70.9 ttt180 -41.0 -28.09 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 75.34 110.302 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.514 ' CE ' ' N ' ' A' ' 812' ' ' LYS . 3.7 mmpt? -43.65 -78.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 73.14 109.328 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 3.7 t -116.57 22.8 12.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 55.25 108.287 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.613 ' C ' HD23 ' A' ' 809' ' ' LEU . 5.7 mmmm 47.01 65.66 1.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.43 1.081 . . . . 72.5 109.3 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -130.37 149.28 52.12 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.137 . . . . 64.45 109.296 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.562 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.5 tm? -40.12 132.04 1.95 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 74.41 109.295 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.558 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -120.2 -41.33 2.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.14 . . . . 74.15 109.304 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . 0.498 ' SG ' ' CD1' ' A' ' 838' ' ' PHE . 1.0 OUTLIER -176.4 -169.68 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 61.24 108.294 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . 0.972 ' O ' HG23 ' A' ' 823' ' ' VAL . 83.7 m-85 -131.11 147.65 52.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 75.54 110.982 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.476 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.5 OUTLIER -70.1 -16.43 63.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 70.44 110.404 179.95 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . 0.622 ' HB2' ' OD1' ' A' ' 805' ' ' ASN . . . -83.43 -16.19 46.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 62.0 109.275 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -108.27 -6.68 16.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 73.33 109.299 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 0.972 HG23 ' O ' ' A' ' 819' ' ' TYR . 77.4 t -82.08 138.63 19.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.128 . . . . 72.34 109.296 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -147.65 139.03 23.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 60.51 110.304 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.703 HG12 ' HA ' ' A' ' 831' ' ' TYR . 0.8 OUTLIER -105.41 149.51 8.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.467 1.104 . . . . 75.41 109.295 -179.988 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.614 HG22 ' O ' ' A' ' 826' ' ' ILE . 4.0 mt -96.53 83.13 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 71.32 109.281 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 13.1 mt-10 76.98 25.55 0.81 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 73.01 110.255 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . 0.47 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 16.5 mt-10 57.41 31.83 20.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.104 . . . . 75.21 110.266 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 4.7 m -114.02 -38.59 4.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 73.11 108.268 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 1.165 ' CD2' HG13 ' A' ' 886' ' ' VAL . 1.4 t-160 -131.23 135.01 47.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.108 . . . . 75.34 109.63 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . 0.928 ' CE2' HG11 ' A' ' 823' ' ' VAL . 0.9 OUTLIER -94.52 130.87 40.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 65.2 110.989 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . 0.562 HG22 ' H ' ' A' ' 833' ' ' VAL . 2.6 m -141.68 -176.27 4.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 74.53 110.399 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 0.78 HG22 HG22 ' A' ' 823' ' ' VAL . 13.6 t -151.02 156.58 6.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 61.11 109.341 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.47 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 0.7 OUTLIER -125.26 -176.54 3.61 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.548 1.155 . . . . 75.44 109.307 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 96.78 135.68 8.65 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.48 1.113 . . . . 70.51 111.045 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -64.17 -27.19 68.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 0.794 . . . . 72.43 109.279 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -60.17 -31.32 70.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 55.35 109.33 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . 0.498 ' CD1' ' SG ' ' A' ' 818' ' ' CYS . 2.3 t80 -80.79 -32.66 35.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 74.21 111.001 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 26.2 mtmt -59.39 -42.12 91.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 70.13 109.29 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -84.58 -8.1 59.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 62.12 110.298 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 4.1 t -78.67 -27.02 45.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.463 1.102 . . . . 73.34 108.3 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.479 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.4 OUTLIER -133.76 -170.42 2.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 72.3 110.995 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.789 HG22 ' O ' ' A' ' 863' ' ' PHE . 4.0 m -152.26 161.8 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.105 . . . . 72.4 109.296 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.8 p -135.3 136.02 41.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 73.43 109.976 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . 0.615 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 4.7 mmm-85 -128.26 152.3 77.71 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 72.1 110.294 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.183 0 O-C-N 124.493 1.786 . . . . 73.11 111.027 179.998 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . 0.427 ' CD2' ' CE1' ' A' ' 879' ' ' TYR . 21.5 m-85 . . . . . 0 N--CA 1.453 -0.305 0 CA-C-O 120.522 0.201 . . . . 74.34 110.999 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -99.52 135.4 40.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 45.13 110.276 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 11.8 ptpt -122.85 130.59 53.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 72.15 109.296 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 40.6 mtt180 -131.65 15.63 4.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 74.41 110.293 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . 0.817 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -156.83 140.03 15.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 63.54 109.274 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . 0.558 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 0.0 OUTLIER -99.31 139.53 34.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 73.2 109.327 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.473 HG21 ' HB3' ' A' ' 885' ' ' PRO . 1.0 OUTLIER -102.42 139.6 23.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 74.34 109.339 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . 0.789 ' O ' HG22 ' A' ' 843' ' ' VAL . 27.3 m-85 -141.55 152.7 44.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 73.23 110.957 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . 0.575 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 1.6 m -60.15 138.61 57.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 74.23 108.33 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -74.94 -15.26 60.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 73.41 109.272 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 16.1 mmm180 -65.01 -173.27 0.11 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 73.3 110.29 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 17.4 tt0 -46.19 -43.87 15.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 73.25 110.287 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 10.1 m120 -74.11 102.21 4.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.117 . . . . 54.41 109.289 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 17.6 m -108.34 -20.52 13.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 72.41 108.297 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 19.8 m -90.93 22.41 3.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 71.23 109.96 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 2.6 t-80 -127.99 116.64 20.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 74.12 109.624 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . 0.563 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 1.9 p-10 -103.92 139.77 38.63 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.473 1.108 . . . . 61.45 109.316 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.575 ' HE1' ' N ' ' A' ' 864' ' ' CYS . 0.0 OUTLIER -120.6 0.47 10.45 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.509 1.131 . . . . 75.41 108.013 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . 0.748 ' HA3' HD13 ' A' ' 887' ' ' ILE . . . -160.81 -165.43 17.57 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.475 1.109 . . . . 54.33 110.975 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.61 ' O ' HD12 ' A' ' 875' ' ' ILE . 1.4 pp -146.34 140.37 20.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 0.747 . . . . 70.34 109.305 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.817 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 2.1 t60 -81.79 116.14 21.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 64.54 109.555 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.445 HG22 ' O ' ' A' ' 884' ' ' ILE . 2.9 m -119.1 -173.44 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.433 1.083 . . . . 63.01 109.33 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 1.3 tmtm? -156.0 132.91 10.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 65.14 109.304 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.523 ' CE2' HD11 ' A' ' 884' ' ' ILE . 11.4 m-85 -113.73 164.3 13.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 72.33 110.976 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 18.2 mmmt -65.9 -11.48 47.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 75.03 109.282 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . 0.432 ' OG1' ' N ' ' A' ' 882' ' ' PHE . 19.2 p -99.5 -59.76 1.66 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 74.54 110.342 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . 0.552 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 44.0 m-85 -144.4 164.27 31.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 70.43 111.024 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . 0.475 ' O ' HG23 ' A' ' 884' ' ' ILE . 10.5 pt-20 -113.86 115.9 28.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 75.34 110.312 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.714 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 1.2 pp -156.8 161.54 29.33 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 72.41 109.263 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . 0.473 ' HB3' HG21 ' A' ' 862' ' ' ILE . 18.2 Cg_endo -75.0 158.29 42.28 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.491 1.785 . . . . 75.11 111.002 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 1.165 HG13 ' CD2' ' A' ' 830' ' ' HIS . 2.7 t -116.24 129.35 72.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.095 . . . . 71.34 109.256 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.754 HG21 ' CE2' ' A' ' 892' ' ' PHE . 4.7 mm -123.77 167.37 17.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 71.54 109.26 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.471 ' N ' HG22 ' A' ' 887' ' ' ILE . 0.0 OUTLIER -120.51 178.16 4.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 63.35 109.298 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.565 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 0.9 OUTLIER -78.84 -29.28 14.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 72.51 109.275 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -90.98 30.58 1.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.158 . . . . 72.25 110.284 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . 0.483 ' OG ' ' CG2' ' A' ' 887' ' ' ILE . 1.2 p -106.17 -47.95 3.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 74.41 109.99 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . 0.754 ' CE2' HG21 ' A' ' 887' ' ' ILE . 0.3 OUTLIER -130.93 166.13 21.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.133 . . . . 73.14 110.983 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.44 HG21 ' NE2' ' A' ' 902' ' ' GLN . 1.0 OUTLIER -95.02 169.78 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.107 . . . . 65.44 109.321 179.967 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.749 HG22 ' HD2' ' A' ' 806' ' ' LYS . 1.2 p -121.56 109.07 23.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 73.53 109.311 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . 0.67 ' CB ' HD13 ' A' ' 809' ' ' LEU . 1.7 tm-20 -106.51 115.82 30.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 63.51 110.278 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.438 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -72.51 143.21 48.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.56 1.162 . . . . 55.51 109.281 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -89.72 -15.27 8.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.151 . . . . 72.02 109.319 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -92.16 -19.08 22.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 53.1 109.301 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . 1.004 ' OG1' HG12 ' A' ' 901' ' ' VAL . 4.5 p -118.38 -29.53 5.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 64.02 110.401 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.438 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 67.56 24.89 73.95 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.454 1.097 . . . . 73.13 111.012 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . 1.004 HG12 ' OG1' ' A' ' 899' ' ' THR . 7.3 p -111.75 138.56 39.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 73.22 109.327 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . 0.686 ' NE2' HD22 ' A' ' 809' ' ' LEU . 11.9 mt-30 -92.22 154.02 18.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 63.12 110.322 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 10.4 m -154.3 133.07 12.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 75.4 110.431 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -110.23 103.65 12.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 44.45 109.333 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . 0.526 ' CB ' ' CD1' ' A' ' 889' ' ' ILE . 22.4 m-85 -66.44 -168.26 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 75.25 111.005 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 6.3 t -124.42 -52.24 1.73 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 55.43 109.991 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . 0.478 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -134.56 152.71 51.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 73.45 109.286 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . 0.565 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 4.0 m-90 -53.78 -24.98 16.98 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.003 -1.11 . . . . 75.51 108.003 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 7.7 ptpt -56.39 -38.45 71.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.582 1.176 . . . . 62.3 109.324 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 18.7 t0 -67.9 -22.15 65.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 64.31 109.315 179.94 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.88 155.62 37.29 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 74.3 111.016 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 5.3 t60 -125.3 32.12 5.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 74.32 109.605 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -67.42 -165.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.513 1.133 . . . . 45.55 111.014 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -142.94 169.82 16.84 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 62.01 110.328 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . 0.47 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 1.2 ptmm? -87.11 127.08 35.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 73.54 109.299 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.473 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 17.0 mt -135.14 139.96 33.34 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 73.33 109.286 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.473 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.03 121.13 6.38 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.525 1.803 . . . . 73.13 110.987 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 0.714 ' HZ ' HG21 ' A' ' 884' ' ' ILE . 3.9 t80 -66.06 95.23 0.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 71.34 110.962 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -73.78 133.93 78.99 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 74.1 109.287 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . 0.552 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -74.97 -19.2 18.15 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.428 1.752 . . . . 74.53 111.032 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.72 -20.67 66.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.084 . . . . 65.41 109.33 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -86.46 -34.97 19.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 72.33 110.305 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . 0.464 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 5.6 ttm -65.68 -36.17 82.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 55.4 111.031 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 1.3 p -97.41 166.75 11.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 61.1 109.989 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 6.2 ttpp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 74.41 109.276 -179.976 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.585 ' ND2' ' HB2' ' A' ' 821' ' ' ALA . 2.6 t-20 . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 109.282 -0.636 . . . . 71.12 109.282 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.744 ' H ' HG22 ' A' ' 820' ' ' THR . 16.2 ttpt -134.47 150.94 50.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 74.35 109.331 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.53 ' HG3' HD23 ' A' ' 816' ' ' LEU . 24.4 ttpt -96.67 156.32 16.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 74.22 109.31 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.877 ' HG ' HG13 ' A' ' 894' ' ' VAL . 5.8 mp -127.53 145.41 50.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 72.12 109.332 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . 0.412 ' HG ' ' N ' ' A' ' 816' ' ' LEU . 6.7 mp -124.13 168.74 12.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 65.4 109.293 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.442 ' O ' ' N ' ' A' ' 814' ' ' LYS . 3.9 t -103.98 118.75 37.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 73.21 108.308 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . 0.52 ' HG3' HD22 ' A' ' 904' ' ' LEU . 1.2 tmt_? -56.42 -15.72 4.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 74.3 110.3 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.461 ' HB2' ' CE1' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -54.91 -74.22 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 75.41 109.293 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . 0.403 ' N ' ' HG3' ' A' ' 812' ' ' LYS . 63.7 m -119.22 23.18 11.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 73.31 108.3 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 810' ' ' CYS . 1.9 mmmm 46.23 71.47 0.29 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 73.45 109.274 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -141.21 146.68 37.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 65.32 109.306 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.709 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.0 OUTLIER -40.2 138.87 0.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 73.11 109.292 179.96 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.565 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -125.95 -48.08 1.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 73.34 109.276 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -167.77 -174.34 2.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.149 . . . . 61.41 108.312 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . 0.97 ' O ' HG23 ' A' ' 823' ' ' VAL . 90.0 m-85 -131.55 143.35 50.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 73.1 111.018 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.744 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -60.36 -26.22 66.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 64.21 110.382 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . 0.585 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -66.94 -17.18 64.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 61.22 109.268 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 66.3 m-20 -110.22 -26.79 9.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 74.1 109.359 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 0.97 HG23 ' O ' ' A' ' 819' ' ' TYR . 15.0 t -73.44 110.54 7.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 51.12 109.292 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . 0.453 ' CZ ' HD13 ' A' ' 916' ' ' ILE . 9.4 mmt180 -125.32 136.71 53.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 73.53 110.291 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.728 HG12 ' O ' ' A' ' 830' ' ' HIS . 2.1 m -101.78 143.01 15.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 73.52 109.344 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.633 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.7 mt -80.34 85.29 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.135 . . . . 75.21 109.331 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 54.44 27.71 8.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 62.5 110.291 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 23.3 mt-10 73.16 44.31 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 65.33 110.268 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 3.1 t -115.68 -40.98 3.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 72.43 108.34 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 0.728 ' O ' HG12 ' A' ' 825' ' ' VAL . 5.4 m170 -138.3 164.09 30.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 71.14 109.611 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . 0.594 ' OH ' ' CD1' ' A' ' 913' ' ' PHE . 0.1 OUTLIER -124.92 101.98 7.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.417 1.073 . . . . 70.4 110.972 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . 0.699 HG21 ' HE2' ' A' ' 918' ' ' PHE . 10.3 t -130.26 -172.0 2.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 74.24 110.33 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 0.799 HG22 HG22 ' A' ' 823' ' ' VAL . 22.6 t -141.72 151.59 19.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 74.22 109.272 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.847 HD22 ' CE1' ' A' ' 918' ' ' PHE . 4.7 mt -101.93 -176.1 3.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 65.01 109.313 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 80.36 136.02 1.58 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.515 1.135 . . . . 63.23 111.0 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -67.22 -18.65 65.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 0.774 . . . . 63.52 109.329 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -61.94 -32.44 72.86 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.468 1.105 . . . . 74.4 109.255 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . 0.449 ' CD2' ' HB ' ' A' ' 833' ' ' VAL . 5.9 t80 -82.7 -23.28 34.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 74.42 111.011 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . 0.427 ' NZ ' ' O ' ' A' ' 924' ' ' SER . 48.4 mttt -64.18 -38.45 91.11 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.492 1.12 . . . . 73.34 109.275 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -83.91 -8.66 59.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 72.14 110.309 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 33.1 m -76.93 -24.76 52.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 63.15 108.31 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.548 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.7 p90 -128.39 -170.18 2.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.123 . . . . 74.23 111.015 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.548 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 4.5 m -152.46 162.28 2.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 72.23 109.277 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 11.1 p -138.79 126.05 21.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 73.21 110.015 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 9.6 mmm-85 -115.33 148.74 41.48 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 72.22 110.28 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.361 1.186 0 O-C-N 124.515 1.797 . . . . 75.55 110.98 179.999 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . 0.447 ' CE2' ' CE1' ' A' ' 830' ' ' HIS . 10.5 m-85 . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.479 0.181 . . . . 63.44 111.037 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -120.12 121.97 40.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 62.03 110.298 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . 0.441 ' CB ' HG12 ' A' ' 877' ' ' VAL . 0.0 OUTLIER -110.22 132.05 54.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 55.41 109.284 180.0 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 38.8 ttp85 -132.16 21.94 4.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 72.42 110.317 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . 0.594 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -170.55 148.44 3.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 71.24 109.283 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . 0.673 ' HG3' HG22 ' A' ' 875' ' ' ILE . 2.3 mppt? -109.38 128.8 55.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 75.41 109.301 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.467 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.1 pp -99.28 148.22 6.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.508 1.13 . . . . 72.14 109.357 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . 0.515 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 28.6 m-85 -142.71 171.64 13.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 72.13 111.036 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . 0.488 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 4.5 t -69.55 148.4 49.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 74.4 108.327 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -89.69 -23.65 21.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 72.41 109.301 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 9.0 mmt180 -55.32 -176.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 75.41 110.26 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 60.9 tt0 -54.57 -19.22 5.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 70.13 110.253 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . 0.412 ' HB3' ' CB ' ' A' ' 871' ' ' HIS . 3.2 m120 -63.24 121.14 12.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 62.32 109.339 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 7.2 p -109.24 -45.8 3.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 65.15 108.301 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 4.4 m -91.39 34.4 0.96 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 71.14 109.968 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . 0.461 ' CE1' ' HB2' ' A' ' 812' ' ' LYS . 7.9 t-80 -125.18 111.26 15.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 71.43 109.611 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -103.78 127.77 51.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 63.2 109.28 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.527 ' CH2' ' HB1' ' A' ' 817' ' ' ALA . 30.1 m0 -81.81 -53.59 6.06 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.01 -1.107 . . . . 73.3 108.01 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -155.17 -149.7 5.37 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.496 1.123 . . . . 55.41 110.98 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.673 HG22 ' HG3' ' A' ' 861' ' ' LYS . 1.6 pp -126.7 171.95 14.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.528 0.781 . . . . 62.51 109.337 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.594 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.8 t60 -107.25 128.42 54.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 73.42 109.581 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.52 HG22 HG12 ' A' ' 886' ' ' VAL . 1.4 m -149.56 -179.19 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 65.12 109.302 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 3.2 ttpm? -139.05 159.3 42.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 72.22 109.289 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.559 ' CE2' HG21 ' A' ' 826' ' ' ILE . 6.0 t80 -131.75 153.41 50.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 73.23 111.018 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 28.2 mmtp -40.51 -35.74 0.49 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 64.31 109.257 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . 0.453 HG23 ' CE2' ' A' ' 879' ' ' TYR . 66.8 p -70.15 -75.03 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 71.12 110.401 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . 0.542 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 98.4 m-85 -142.35 173.11 11.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 64.54 111.007 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . 0.461 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 6.3 pt-20 -99.26 108.68 21.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.132 . . . . 73.22 110.302 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.476 HG21 ' HE2' ' A' ' 923' ' ' MET . 1.2 pp -149.37 154.89 39.19 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 73.23 109.291 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 150.35 37.96 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.491 1.785 . . . . 75.11 111.02 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 0.52 HG12 HG22 ' A' ' 877' ' ' VAL . 0.2 OUTLIER -115.18 126.43 72.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.532 1.145 . . . . 64.45 109.248 -179.929 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.594 ' CG2' ' CB ' ' A' ' 891' ' ' SER . 29.6 mt -111.67 168.7 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.545 1.153 . . . . 62.34 109.257 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.523 ' N ' HG22 ' A' ' 887' ' ' ILE . 4.4 pttm -106.93 -172.1 2.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 72.32 109.329 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.477 ' CD1' ' O ' ' A' ' 907' ' ' LYS . 2.2 tt -85.06 -32.64 7.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.156 . . . . 74.53 109.306 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -90.63 35.01 0.88 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 74.43 110.303 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . 0.594 ' CB ' ' CG2' ' A' ' 887' ' ' ILE . 1.5 t -102.14 -31.15 10.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.112 . . . . 73.23 110.036 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . 0.44 ' CD1' HD23 ' A' ' 808' ' ' LEU . 2.1 p90 -157.06 166.7 32.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 70.41 111.022 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.75 ' CG1' HD23 ' A' ' 904' ' ' LEU . 1.2 m -95.49 166.8 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 62.05 109.323 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.877 HG13 ' HG ' ' A' ' 808' ' ' LEU . 1.3 t -126.23 113.76 35.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 64.33 109.35 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -115.81 123.09 47.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 74.01 110.321 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.469 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -71.0 142.6 50.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.1 . . . . 71.3 109.283 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.64 -6.58 10.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.579 1.175 . . . . 73.21 109.293 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -96.75 -6.58 35.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 74.34 109.335 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . 0.488 ' OG1' HG23 ' A' ' 901' ' ' VAL . 1.8 p -141.55 -47.42 0.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 61.14 110.431 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 95.12 15.52 44.49 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.492 1.12 . . . . 53.3 110.988 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . 0.488 HG23 ' OG1' ' A' ' 899' ' ' THR . 22.4 t -84.46 110.73 19.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.509 0.77 . . . . 65.42 109.296 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 13.6 pt20 -91.35 149.76 21.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 75.45 110.298 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . 0.413 ' CG2' ' CE1' ' A' ' 905' ' ' TYR . 18.5 m -152.13 153.55 34.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 65.24 110.383 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . 0.75 HD23 ' CG1' ' A' ' 893' ' ' VAL . 0.3 OUTLIER -136.11 120.1 17.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 65.22 109.294 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . 0.413 ' CE1' ' CG2' ' A' ' 903' ' ' THR . 24.0 m-85 -103.69 172.82 6.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.584 1.177 . . . . 73.21 110.984 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -137.3 26.87 2.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 64.25 110.034 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . 0.479 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.2 OUTLIER -158.29 130.01 6.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 75.24 109.296 179.955 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . 0.589 ' HA ' ' CE1' ' A' ' 911' ' ' PHE . 4.1 m-90 -59.88 -24.22 64.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 74.42 108.033 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 18.8 pttt -56.31 -19.06 12.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 54.45 109.254 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 12.5 m-20 -94.8 23.68 5.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 1.09 . . . . 70.42 109.319 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . 0.589 ' CE1' ' HA ' ' A' ' 908' ' ' TRP . 2.5 m-30 -74.27 136.09 42.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 75.01 110.979 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 42.1 t60 -131.23 13.08 5.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.543 1.152 . . . . 74.5 109.595 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . 0.594 ' CD1' ' OH ' ' A' ' 831' ' ' TYR . 6.0 m-85 -86.31 -172.51 4.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 71.32 110.981 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -133.99 141.97 47.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 73.05 110.306 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 9.6 ptpt -64.48 110.84 2.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 75.04 109.319 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.659 HG23 ' HD2' ' A' ' 917' ' ' PRO . 40.1 mt -120.54 141.44 32.17 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 71.04 109.266 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.659 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.02 140.65 25.64 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.545 1.813 . . . . 70.43 111.018 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 0.847 ' CE1' HD22 ' A' ' 834' ' ' LEU . 0.3 OUTLIER -86.36 114.85 23.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 75.5 111.004 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -86.5 134.07 38.79 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 73.21 109.274 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . 0.542 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.2 Cg_endo -75.01 -11.57 21.46 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.487 1.783 . . . . 72.23 110.993 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -73.21 -27.23 61.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 73.13 109.326 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . 0.443 ' OE2' HD12 ' A' ' 834' ' ' LEU . 0.3 OUTLIER -83.21 -50.15 8.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 75.01 110.277 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . 0.528 ' CG ' ' CE1' ' A' ' 918' ' ' PHE . 8.4 mtt -40.44 -46.73 2.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 73.33 110.998 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . 0.427 ' O ' ' NZ ' ' A' ' 839' ' ' LYS . 66.7 m -42.27 162.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 65.43 109.98 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 18.5 ttmm . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 63.12 109.307 179.965 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.452 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.8 t-20 . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.278 -0.638 . . . . 72.42 109.278 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.724 ' H ' HG22 ' A' ' 820' ' ' THR . 1.4 ttpm? -136.28 150.36 48.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 74.23 109.332 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.815 ' HG3' HD23 ' A' ' 816' ' ' LEU . 16.0 ttpt -98.13 150.4 21.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 73.31 109.292 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.796 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.4 mp -123.11 150.71 42.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.097 . . . . 74.4 109.301 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . 0.422 HD13 ' CB ' ' A' ' 895' ' ' GLU . 6.1 mp -127.12 163.67 23.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 72.21 109.282 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 814' ' ' LYS . 4.1 t -104.42 111.66 24.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 61.2 108.322 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . 0.592 ' CD ' ' CD2' ' A' ' 904' ' ' LEU . 2.9 tpt180 -45.93 -24.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.137 . . . . 72.14 110.342 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.427 ' HE2' ' CD2' ' A' ' 871' ' ' HIS . 12.9 mmmt -44.4 -78.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.437 1.086 . . . . 74.31 109.281 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 3.9 m -114.65 19.35 16.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 74.52 108.333 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 810' ' ' CYS . 5.3 mmmm 49.35 71.13 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 65.54 109.283 179.952 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -142.89 148.71 37.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 42.13 109.3 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.815 HD23 ' HG3' ' A' ' 807' ' ' LYS . 1.5 tm? -40.2 130.36 2.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 70.14 109.308 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -115.17 -40.81 3.4 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 75.13 109.321 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -174.12 -173.62 0.82 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 74.23 108.328 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 81.0 m-85 -131.31 147.86 52.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 62.54 111.014 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.935 ' O ' HG12 ' A' ' 823' ' ' VAL . 0.7 OUTLIER -66.42 -22.62 66.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 51.41 110.375 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . 0.403 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -73.59 -4.46 34.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 30.01 109.26 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -122.47 1.97 9.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 64.11 109.254 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 0.935 HG12 ' O ' ' A' ' 820' ' ' THR . 4.8 p -83.74 141.98 14.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.482 1.114 . . . . 74.31 109.335 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . 0.483 ' HG3' HD11 ' A' ' 834' ' ' LEU . 22.0 mmt85 -151.61 117.52 5.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 73.11 110.291 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.586 HG12 ' O ' ' A' ' 830' ' ' HIS . 4.1 m -91.91 145.66 7.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 74.3 109.297 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.662 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.3 mt -91.04 83.13 2.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 64.12 109.29 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 53.8 mt-10 64.62 33.67 10.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 70.2 110.311 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 12.0 mt-10 58.36 41.47 23.0 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.13 . . . . 61.13 110.298 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 6.7 t -112.29 -37.8 4.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 75.24 108.321 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 0.586 ' O ' HG12 ' A' ' 825' ' ' VAL . 0.2 OUTLIER -141.59 163.6 32.48 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 54.21 109.599 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . 0.911 ' CE2' HG21 ' A' ' 823' ' ' VAL . 2.0 t80 -119.22 106.47 12.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 75.54 111.005 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . 0.45 ' OG1' ' N ' ' A' ' 833' ' ' VAL . 0.2 OUTLIER -125.63 172.47 9.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 73.22 110.4 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 0.45 ' N ' ' OG1' ' A' ' 832' ' ' THR . 3.2 t -127.43 161.93 33.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 61.24 109.246 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.662 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 13.2 mt -122.99 -176.04 3.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 73.31 109.268 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 79.87 139.93 2.15 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 74.11 110.988 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . 0.411 ' O ' ' HG2' ' A' ' 839' ' ' LYS . 0.7 OUTLIER -66.27 -11.56 51.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 0.788 . . . . 73.04 109.299 -180.0 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -68.7 -27.11 65.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 63.42 109.352 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 20.7 t80 -88.4 -36.38 16.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 72.21 111.025 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . 0.411 ' HG2' ' O ' ' A' ' 836' ' ' ASP . 0.0 OUTLIER -68.24 -38.45 81.86 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 54.51 109.298 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -75.41 -7.9 55.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.465 1.103 . . . . 62.41 110.294 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 2.0 m -85.27 -25.11 27.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 71.43 108.285 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.503 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.2 OUTLIER -131.79 -170.36 2.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 73.32 110.988 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.503 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 2.6 m -144.13 173.04 5.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 75.41 109.323 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 52.1 p -138.65 134.21 33.38 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.554 1.159 . . . . 70.04 110.014 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . 0.997 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 7.7 mmm180 -122.55 161.15 45.24 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 74.02 110.233 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.361 1.19 0 O-C-N 124.519 1.8 . . . . 72.32 110.972 -179.953 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . 0.785 ' CZ ' ' CE1' ' A' ' 879' ' ' TYR . 3.1 m-85 . . . . . 0 N--CA 1.453 -0.318 0 CA-C-O 120.491 0.186 . . . . 73.54 110.968 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.5 pt-20 -95.85 106.44 18.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 71.31 110.293 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . 0.833 ' HD3' HG21 ' A' ' 875' ' ' ILE . 11.4 pttm -81.18 108.3 14.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 73.35 109.253 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . 0.417 ' O ' ' HB2' ' A' ' 860' ' ' ALA . 55.7 mtm180 -92.55 13.05 20.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 64.41 110.286 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . 0.997 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -179.95 139.26 0.13 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 62.25 109.306 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . 0.402 ' HZ2' ' HD2' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -96.01 129.22 43.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 75.22 109.283 -179.954 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.592 ' O ' ' CD1' ' A' ' 863' ' ' PHE . 1.5 pt -89.31 171.24 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 75.32 109.271 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . 0.592 ' CD1' ' O ' ' A' ' 862' ' ' ILE . 57.1 m-85 -158.26 175.17 14.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 64.24 111.05 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . 0.416 ' HB3' ' NE1' ' A' ' 873' ' ' TRP . 14.1 p -77.48 145.37 37.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 63.03 108.316 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -84.66 -16.88 40.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 45.43 109.267 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 11.4 mmt180 -57.9 -174.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 60.13 110.331 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 27.8 mm-40 -54.84 -62.06 1.9 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 75.43 110.294 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . 0.654 ' CB ' ' CD2' ' A' ' 871' ' ' HIS . 29.3 m120 -40.75 132.0 2.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 71.11 109.27 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 2.2 t -108.08 -28.28 9.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 50.24 108.282 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 50.5 m -91.37 34.61 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 72.44 109.997 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . 0.654 ' CD2' ' CB ' ' A' ' 868' ' ' ASN . 2.5 m-70 -122.42 107.47 12.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.085 . . . . 43.44 109.588 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 -103.58 148.31 26.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 72.35 109.295 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.416 ' NE1' ' HB3' ' A' ' 864' ' ' CYS . 43.0 m0 -110.86 -52.5 2.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 70.42 107.996 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -148.49 -152.29 5.67 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.438 1.086 . . . . 25.03 110.987 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.833 HG21 ' HD3' ' A' ' 858' ' ' LYS . 1.6 pp -129.19 176.28 8.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.521 0.777 . . . . 75.01 109.282 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -112.33 117.74 33.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 64.11 109.597 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.671 HG13 HD13 ' A' ' 875' ' ' ILE . 27.5 m -125.9 169.36 17.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.538 1.149 . . . . 75.51 109.278 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . 0.4 ' HG2' ' N ' ' A' ' 879' ' ' TYR . 0.1 OUTLIER -139.07 145.15 39.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 73.52 109.247 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.785 ' CE1' ' CZ ' ' A' ' 856' ' ' PHE . 14.7 m-30 -120.4 164.04 16.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 61.22 111.011 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 26.4 mmtm -58.25 -17.55 20.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 64.34 109.3 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 7.2 m -91.31 -70.18 0.7 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.455 1.097 . . . . 74.24 110.439 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . 0.549 ' CZ ' ' HB3' ' A' ' 920' ' ' PRO . 20.5 m-85 -141.27 173.64 11.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 74.34 111.035 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . 0.416 ' O ' HG23 ' A' ' 884' ' ' ILE . 22.5 tt0 -112.48 118.92 36.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 75.43 110.304 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.556 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 1.1 pp -153.86 156.1 31.82 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 65.54 109.332 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 155.6 43.13 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.543 1.812 . . . . 73.22 111.025 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 0.65 HG23 ' CG2' ' A' ' 877' ' ' VAL . 56.6 t -120.98 126.3 75.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.436 1.085 . . . . 74.24 109.282 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.67 HG21 ' CE2' ' A' ' 892' ' ' PHE . 39.8 mt -111.16 167.44 5.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.133 . . . . 65.53 109.291 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.51 ' N ' HG22 ' A' ' 887' ' ' ILE . 0.0 OUTLIER -104.92 165.05 11.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 54.11 109.367 179.943 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.556 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 7.4 tp -76.37 -17.2 15.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 75.32 109.288 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -108.05 9.2 28.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 63.43 110.274 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . 0.403 ' HB2' HG22 ' A' ' 887' ' ' ILE . 6.1 m -78.31 -39.0 41.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.12 . . . . 74.43 109.983 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . 0.67 ' CE2' HG21 ' A' ' 887' ' ' ILE . 1.4 p90 -135.03 165.33 25.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 73.33 110.994 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.779 HG12 HD23 ' A' ' 904' ' ' LEU . 1.0 OUTLIER -96.99 168.08 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 75.32 109.306 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.796 HG23 ' HG ' ' A' ' 808' ' ' LEU . 0.6 OUTLIER -123.35 112.36 33.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 75.24 109.265 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 807' ' ' LYS . 27.3 tt0 -111.82 107.66 16.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 62.13 110.266 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.407 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -62.03 144.25 55.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 52.51 109.298 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -89.91 -17.35 8.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 75.21 109.282 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -90.36 -18.98 24.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 74.33 109.255 -179.972 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . 1.003 ' OG1' HG12 ' A' ' 901' ' ' VAL . 4.2 p -117.95 -29.69 5.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.11 . . . . 70.31 110.422 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 66.24 26.68 72.61 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.492 1.12 . . . . 70.44 110.967 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . 1.003 HG12 ' OG1' ' A' ' 899' ' ' THR . 7.2 p -111.55 130.77 64.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.516 0.774 . . . . 74.14 109.313 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -88.97 151.52 22.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.57 1.169 . . . . 61.14 110.284 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 87.0 m -154.15 136.71 15.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 71.23 110.39 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . 0.779 HD23 HG12 ' A' ' 893' ' ' VAL . 0.0 OUTLIER -114.6 108.72 17.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 45.21 109.325 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . 0.552 ' CD2' ' HB3' ' A' ' 910' ' ' ASP . 5.0 m-30 -68.35 -170.29 0.19 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 60.22 111.021 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 20.6 p -129.68 -47.7 1.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.13 . . . . 61.23 109.992 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . 0.417 ' HE2' ' CZ3' ' A' ' 908' ' ' TRP . 0.0 OUTLIER -129.89 155.31 46.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 75.23 109.273 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . 0.591 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 13.0 m-90 -65.41 -14.12 60.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 71.31 108.02 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 6.5 ptmm? -65.84 -13.03 58.77 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 73.43 109.292 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . 0.552 ' HB3' ' CD2' ' A' ' 905' ' ' TYR . 30.7 t0 -91.43 -1.2 57.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 71.22 109.286 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . 0.591 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -75.18 156.39 35.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 75.43 110.959 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 9.8 t60 -135.16 10.76 3.55 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 74.31 109.587 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . 0.581 ' CZ ' ' CG1' ' A' ' 823' ' ' VAL . 0.9 OUTLIER -71.29 -165.46 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 62.04 111.05 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 7.5 pt-20 -139.38 152.93 47.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 74.24 110.347 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . 0.452 ' HA ' HG23 ' A' ' 825' ' ' VAL . 5.0 ptmt -69.07 131.54 45.17 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 52.45 109.267 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.603 HG23 ' HD2' ' A' ' 917' ' ' PRO . 35.2 mt -136.41 141.03 34.28 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 73.23 109.309 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.603 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.0 116.13 4.49 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.492 1.785 . . . . 65.24 111.009 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 0.662 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 2.6 t80 -53.82 111.76 0.8 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 74.52 111.031 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -85.17 132.65 44.74 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 61.44 109.259 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . 0.549 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -75.01 -18.21 18.88 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.505 1.792 . . . . 60.2 111.0 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -66.71 -18.68 65.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 61.3 109.272 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -91.5 -30.65 16.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 55.42 110.313 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . 0.466 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 30.6 ttm -54.22 -55.31 29.28 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.132 . . . . 72.42 110.991 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -164.11 176.75 8.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 63.34 109.973 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 27.0 ttmt . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.136 . . . . 73.4 109.305 179.987 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.461 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 1.5 t-20 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.338 -0.615 . . . . 72.12 109.338 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.655 ' H ' HG22 ' A' ' 820' ' ' THR . 1.9 ttpm? -136.34 150.58 48.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 75.2 109.276 -179.927 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.463 ' O ' ' N ' ' A' ' 895' ' ' GLU . 30.7 ttmt -96.85 149.84 21.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 64.31 109.295 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.682 ' O ' HD12 ' A' ' 809' ' ' LEU . 5.6 mp -123.6 162.89 22.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 74.1 109.239 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . 0.682 HD12 ' O ' ' A' ' 808' ' ' LEU . 6.3 mp -137.99 168.02 20.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.127 . . . . 55.45 109.307 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.438 ' O ' ' N ' ' A' ' 814' ' ' LYS . 8.0 t -104.49 107.7 18.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 74.4 108.304 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . 0.452 ' HD2' HD22 ' A' ' 904' ' ' LEU . 57.8 ttt180 -42.74 -26.98 0.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 64.12 110.303 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.523 ' HD3' ' CD2' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -43.76 -78.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 73.04 109.277 -179.977 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 18.6 t -115.91 21.34 13.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 62.03 108.326 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.8 mmmm 47.05 69.62 0.48 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 73.42 109.269 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -137.74 150.95 47.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.126 . . . . 41.15 109.281 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.616 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.9 tm? -40.04 132.0 1.91 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 71.55 109.263 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.416 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -117.88 -48.12 2.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 70.42 109.283 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . 0.446 ' HB2' HG11 ' A' ' 833' ' ' VAL . 1.6 p -174.52 -173.39 0.75 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.13 . . . . 74.44 108.31 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 84.8 m-85 -124.94 145.3 49.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 74.01 111.029 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.655 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -60.95 -25.83 67.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 74.23 110.436 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -68.43 -10.67 56.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 74.41 109.279 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . 0.42 ' HB2' ' CG1' ' A' ' 833' ' ' VAL . 0.5 OUTLIER -114.42 -24.59 8.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 65.21 109.265 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 0.929 HG23 HG22 ' A' ' 833' ' ' VAL . 0.5 OUTLIER -72.93 116.67 15.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 75.45 109.297 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -133.67 142.46 48.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 74.02 110.292 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.554 HG12 ' O ' ' A' ' 830' ' ' HIS . 0.9 OUTLIER -105.08 141.55 20.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 71.44 109.318 179.954 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.551 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.4 mt -80.22 87.98 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 64.21 109.291 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 55.74 25.36 8.22 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 1.14 . . . . 74.04 110.317 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . 0.451 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 14.8 mt-10 71.0 44.72 0.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.542 1.151 . . . . 73.23 110.3 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 58.8 m -113.32 -38.36 4.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 63.31 108.341 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 0.665 ' HB3' HG13 ' A' ' 886' ' ' VAL . 20.2 m80 -151.04 164.11 37.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 71.33 109.594 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . . . . . . . . . 20.3 m-85 -107.88 124.42 50.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 70.34 111.029 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . 0.445 ' OG1' ' N ' ' A' ' 833' ' ' VAL . 0.0 OUTLIER -141.65 170.96 14.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 70.04 110.423 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 0.929 HG22 HG23 ' A' ' 823' ' ' VAL . 2.4 t -139.8 148.76 22.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 74.34 109.329 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.743 HD22 ' CE1' ' A' ' 918' ' ' PHE . 1.7 mt -107.52 -176.7 3.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 71.22 109.329 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 86.81 117.71 1.09 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.484 1.115 . . . . 40.23 111.065 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 9.3 p-10 -53.74 -22.06 8.5 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 0.791 . . . . 73.22 109.293 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -57.28 -42.4 81.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 75.15 109.28 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . 0.567 ' CD2' ' HB ' ' A' ' 833' ' ' VAL . 18.1 t80 -86.33 -9.56 56.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 64.34 111.019 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . 0.415 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 35.1 mttm -83.66 -16.15 46.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 74.21 109.293 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -100.62 -21.01 15.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 75.42 110.32 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . 0.45 ' O ' ' HB3' ' A' ' 865' ' ' ALA . 13.7 p -68.52 -30.28 69.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 1.08 . . . . 61.35 108.235 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.461 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 1.1 p90 -107.47 -170.01 1.63 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 74.52 110.996 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.55 HG22 ' O ' ' A' ' 863' ' ' PHE . 9.0 m -150.38 160.81 4.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.145 . . . . 45.54 109.272 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.1 p -141.35 123.01 15.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 63.35 109.968 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . 0.405 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 10.4 mmm180 -114.22 155.01 46.19 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 64.1 110.32 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo . . . . . 0 C--N 1.359 1.12 0 O-C-N 124.478 1.778 . . . . 75.54 111.046 179.949 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . 0.68 ' CE2' ' CE1' ' A' ' 879' ' ' TYR . 1.9 m-85 . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.499 0.19 . . . . 75.43 111.012 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -104.87 129.62 53.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 53.13 110.316 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . 0.757 ' HB3' HG12 ' A' ' 877' ' ' VAL . 17.6 pttm -132.3 126.48 33.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 71.02 109.329 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 13.8 mtp85 -132.13 26.26 4.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 73.12 110.308 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . 0.527 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -158.67 152.23 23.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.123 . . . . 51.21 109.269 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . 0.574 ' HG3' HG22 ' A' ' 875' ' ' ILE . 3.3 mppt? -119.23 119.81 35.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 71.35 109.329 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.468 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.2 pp -86.89 139.02 17.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.565 1.165 . . . . 64.5 109.28 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . 0.55 ' O ' HG22 ' A' ' 843' ' ' VAL . 32.8 m-85 -133.36 175.48 9.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 61.52 110.968 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . 0.4 ' HB3' ' NE1' ' A' ' 873' ' ' TRP . 14.4 p -77.99 142.65 38.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.57 1.169 . . . . 70.32 108.267 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . 0.45 ' HB3' ' O ' ' A' ' 841' ' ' CYS . . . -80.21 -15.55 56.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 62.54 109.317 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 14.9 mmt180 -52.77 -178.29 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.576 1.172 . . . . 71.13 110.272 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 61.3 tt0 -53.36 -56.81 13.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 70.21 110.293 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . 0.477 ' CB ' ' CD2' ' A' ' 871' ' ' HIS . 31.9 m-80 -53.95 129.23 33.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 70.52 109.319 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 32.0 m -107.83 -22.13 12.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 35.44 108.303 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 31.0 t -91.39 34.64 0.95 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 75.31 109.994 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . 0.523 ' CD2' ' HD3' ' A' ' 812' ' ' LYS . 5.1 m-70 -129.17 102.13 6.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 72.12 109.592 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 1.1 p-10 -98.77 150.03 22.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 74.22 109.301 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.4 ' NE1' ' HB3' ' A' ' 864' ' ' CYS . 51.8 m0 -106.8 -53.17 2.66 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.979 -1.119 . . . . 72.11 107.979 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -143.03 -145.48 4.44 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.473 1.108 . . . . 71.14 111.032 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.574 HG22 ' HG3' ' A' ' 861' ' ' LYS . 2.3 pp -141.06 158.76 23.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 62.31 109.265 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.527 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.6 t60 -96.46 126.69 41.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.16 . . . . 74.01 109.578 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.757 HG12 ' HB3' ' A' ' 858' ' ' LYS . 10.6 m -133.87 -178.5 2.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 72.52 109.329 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . 0.451 ' HG3' ' CG ' ' A' ' 883' ' ' GLU . 11.2 ttmt -143.14 133.05 24.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.56 1.163 . . . . 75.23 109.285 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.68 ' CE1' ' CE2' ' A' ' 856' ' ' PHE . 14.9 m-30 -110.53 163.22 13.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 72.44 111.032 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 3.4 mppt? -62.8 -14.03 40.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.575 1.172 . . . . 74.34 109.307 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . 0.581 ' O ' ' CD1' ' A' ' 882' ' ' PHE . 51.7 m -89.36 -66.54 0.91 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 73.22 110.396 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . 0.581 ' CD1' ' O ' ' A' ' 881' ' ' THR . 22.3 m-85 -150.63 173.74 13.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.155 . . . . 73.15 110.977 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . 0.451 ' CG ' ' HG3' ' A' ' 878' ' ' LYS . 29.5 tt0 -101.74 111.4 23.64 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 75.33 110.262 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.806 HG21 ' CZ ' ' A' ' 918' ' ' PHE . 1.2 pp -149.69 154.68 38.06 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.489 1.118 . . . . 75.33 109.312 179.924 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 163.84 34.56 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.472 1.775 . . . . 73.25 110.978 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 0.983 ' O ' HD13 ' A' ' 887' ' ' ILE . 2.6 t -116.27 145.72 21.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 70.35 109.281 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.983 HD13 ' O ' ' A' ' 886' ' ' VAL . 2.9 mm -136.45 178.87 4.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 71.12 109.327 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.69 ' H ' HG22 ' A' ' 887' ' ' ILE . 13.0 ptpt -131.68 -175.1 3.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.113 . . . . 55.33 109.28 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.554 HD12 ' HA ' ' A' ' 908' ' ' TRP . 7.4 tt -87.97 -35.35 8.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 75.44 109.301 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -91.02 33.77 0.94 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 74.03 110.365 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . 0.498 ' OG ' HG22 ' A' ' 887' ' ' ILE . 6.4 p -106.43 -36.45 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.136 . . . . 70.32 110.003 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -137.93 -179.57 5.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 75.03 111.0 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.45 HG21 HE21 ' A' ' 902' ' ' GLN . 1.1 m -116.4 164.03 13.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 75.33 109.327 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -117.52 106.59 20.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 73.23 109.284 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . 0.463 ' N ' ' O ' ' A' ' 807' ' ' LYS . 21.7 tt0 -103.29 98.65 8.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 64.43 110.309 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.402 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -55.48 141.35 37.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 73.22 109.31 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . 0.447 ' CD1' ' HA ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -89.42 -13.93 9.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 63.31 109.317 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -91.19 -22.75 20.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 34.33 109.313 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . 0.982 ' OG1' HG12 ' A' ' 901' ' ' VAL . 10.2 p -115.76 -29.04 6.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 63.55 110.385 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.402 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 69.33 20.24 75.02 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.503 1.127 . . . . 62.45 111.014 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . 0.982 HG12 ' OG1' ' A' ' 899' ' ' THR . 7.3 p -105.87 136.51 39.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.485 0.756 . . . . 75.42 109.313 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . 0.45 HE21 HG21 ' A' ' 893' ' ' VAL . 6.9 pt20 -99.79 148.74 24.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 73.04 110.299 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . 0.407 ' OG1' ' C ' ' A' ' 902' ' ' GLN . 2.3 m -153.77 139.09 17.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 75.22 110.346 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . 0.452 HD22 ' HD2' ' A' ' 811' ' ' ARG . 0.3 OUTLIER -120.66 123.72 43.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 75.11 109.31 179.942 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . 0.46 ' CD2' HD11 ' A' ' 889' ' ' ILE . 32.0 m-85 -78.07 -173.53 3.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 72.11 111.041 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 3.6 m -116.43 -53.35 2.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 74.31 109.996 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . 0.615 ' HZ3' ' HA ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -127.28 154.56 44.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 74.33 109.296 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . 0.554 ' HA ' HD12 ' A' ' 889' ' ' ILE . 1.3 m-90 -56.07 -27.55 53.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 72.22 108.016 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . 0.438 ' N ' ' HD2' ' A' ' 909' ' ' LYS . 15.2 mmmt -41.8 -49.66 4.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 64.32 109.29 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -88.56 44.23 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 65.02 109.335 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . 0.452 ' N ' ' O ' ' A' ' 908' ' ' TRP . 2.5 p90 -62.11 157.11 19.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 35.33 111.013 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . 0.421 ' CB ' ' OH ' ' A' ' 905' ' ' TYR . 1.5 t-80 -132.37 23.65 4.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 74.44 109.569 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . 0.497 ' HE1' ' HG1' ' A' ' 820' ' ' THR . 49.8 m-85 -125.57 -174.36 3.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.153 . . . . 74.04 111.021 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -135.8 161.97 34.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 65.42 110.284 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . 0.469 ' HA ' HG23 ' A' ' 825' ' ' VAL . 1.0 OUTLIER -74.41 126.2 30.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 73.4 109.271 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.622 HG23 ' HD2' ' A' ' 917' ' ' PRO . 39.0 mt -135.09 141.05 36.68 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 74.33 109.368 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.622 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.4 Cg_endo -74.96 119.27 5.59 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.516 1.798 . . . . 72.12 111.038 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 0.806 ' CZ ' HG21 ' A' ' 884' ' ' ILE . 1.1 t80 -61.92 132.37 52.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 75.5 111.007 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -102.47 126.01 34.38 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 74.44 109.319 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . 0.518 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.2 Cg_endo -74.99 -11.27 21.49 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.495 1.787 . . . . 65.31 111.027 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -73.27 -22.28 60.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.125 . . . . 54.52 109.284 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . 0.482 ' HG3' HD13 ' A' ' 834' ' ' LEU . 1.5 mt-10 -80.56 -47.83 13.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 65.25 110.273 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . 0.447 ' HG3' ' N ' ' A' ' 924' ' ' SER . 5.7 ptp -68.7 -38.43 80.28 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.508 1.13 . . . . 71.25 110.973 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . 0.447 ' N ' ' HG3' ' A' ' 923' ' ' MET . 12.9 t -96.62 171.98 8.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 71.11 109.975 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 24.1 ttpt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 71.21 109.287 -179.993 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.604 ' ND2' ' H ' ' A' ' 806' ' ' LYS . 3.1 t-20 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.321 -0.622 . . . . 72.02 109.321 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.604 ' H ' ' ND2' ' A' ' 805' ' ' ASN . 25.7 ttpt -155.35 150.44 26.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 64.22 109.292 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . . . . . . . . . 31.4 ttmt -96.83 145.94 25.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 74.13 109.289 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.648 HD23 ' CD1' ' A' ' 892' ' ' PHE . 5.2 mp -122.75 150.45 42.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 64.52 109.306 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . 0.675 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.8 mp -131.66 167.88 18.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.563 1.164 . . . . 74.21 109.258 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.444 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.7 OUTLIER -102.13 107.81 19.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 64.34 108.3 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -41.22 -28.05 0.09 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 75.54 110.295 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.502 ' HG2' ' CG ' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -41.87 -77.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 73.24 109.305 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 49.3 t -120.46 21.67 11.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 73.25 108.365 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.675 ' C ' HD23 ' A' ' 809' ' ' LEU . 0.0 OUTLIER 50.79 66.48 1.16 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.479 1.112 . . . . 64.32 109.31 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . 0.408 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -128.3 145.4 51.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 1.099 . . . . 52.22 109.316 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.628 HD22 ' N ' ' A' ' 817' ' ' ALA . 1.2 tm? -40.18 134.69 1.54 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 62.31 109.322 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.628 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -119.91 -48.38 2.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.466 1.104 . . . . 71.41 109.298 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 9.3 p -175.95 -171.84 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 52.24 108.296 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . 0.99 ' O ' HG23 ' A' ' 823' ' ' VAL . 85.6 m-85 -124.79 142.03 51.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 74.12 111.041 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -61.99 -24.34 66.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.148 . . . . 74.45 110.357 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . 0.505 ' HB2' HD22 ' A' ' 805' ' ' ASN . . . -66.97 -17.27 64.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 43.52 109.32 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . 0.552 ' O ' HD12 ' A' ' 834' ' ' LEU . 9.3 m-20 -110.92 -28.27 8.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 70.42 109.325 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 0.99 HG23 ' O ' ' A' ' 819' ' ' TYR . 12.5 t -73.12 117.96 17.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 74.12 109.281 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 77.3 mtt180 -135.81 146.26 47.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 63.03 110.31 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.659 HG12 ' O ' ' A' ' 830' ' ' HIS . 1.9 m -101.91 148.52 7.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 60.23 109.281 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.582 HD13 ' OH ' ' A' ' 879' ' ' TYR . 3.5 mt -96.57 88.76 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 55.33 109.287 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 63.73 28.09 14.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 73.01 110.31 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . 0.466 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 14.4 mt-10 61.27 41.56 13.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.088 . . . . 72.42 110.316 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 45.8 t -113.52 -38.52 4.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 73.34 108.336 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 0.659 ' O ' HG12 ' A' ' 825' ' ' VAL . 35.7 m80 -140.37 163.19 33.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 70.25 109.568 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . 0.896 ' CE1' HG12 ' A' ' 823' ' ' VAL . 0.2 OUTLIER -127.19 105.31 8.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 70.35 111.016 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . 0.508 ' CG2' ' CE1' ' A' ' 918' ' ' PHE . 12.6 t -128.66 -174.15 3.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 74.12 110.38 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 0.783 HG22 HG22 ' A' ' 823' ' ' VAL . 12.8 t -138.16 152.05 25.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 74.33 109.239 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.633 HD22 ' HB2' ' A' ' 922' ' ' GLU . 1.5 mp -115.39 163.56 15.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 72.35 109.269 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 103.47 126.97 5.96 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.5 1.125 . . . . 71.33 111.019 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 15.5 t0 -52.49 -36.9 56.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 0.757 . . . . 71.53 109.267 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -48.66 -38.78 22.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.486 1.116 . . . . 73.54 109.287 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . 0.557 ' CE2' ' HB ' ' A' ' 833' ' ' VAL . 11.9 t80 -85.04 -22.91 28.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.11 . . . . 75.54 110.987 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . 0.41 ' NZ ' ' HB3' ' A' ' 839' ' ' LYS . 3.9 mtmp? -70.71 -28.24 64.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 74.02 109.276 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 19.2 pt-20 -95.12 -7.63 38.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.144 . . . . 73.24 110.265 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 7.6 m -80.91 -23.55 38.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 74.52 108.295 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.458 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.8 OUTLIER -122.13 -170.18 2.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 64.04 111.063 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.705 HG22 ' O ' ' A' ' 863' ' ' PHE . 12.2 m -153.66 171.53 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 64.44 109.288 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 54.2 p -149.01 131.34 15.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.138 . . . . 74.12 110.004 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 8.1 mmm180 -120.0 146.57 42.45 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 55.03 110.329 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo . . . . . 0 C--N 1.36 1.139 0 O-C-N 124.514 1.797 . . . . 62.53 111.022 179.999 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . 0.739 ' CZ ' ' CG ' ' A' ' 879' ' ' TYR . 6.3 m-85 . . . . . 0 N--CA 1.453 -0.306 0 CA-C-O 120.464 0.173 . . . . 71.02 111.025 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -101.46 97.31 7.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 65.15 110.326 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.23 126.0 30.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 71.23 109.31 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 39.4 mmm-85 -122.94 19.81 10.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 64.44 110.282 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -173.63 155.81 2.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 72.33 109.265 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . 0.599 ' HG3' HG22 ' A' ' 875' ' ' ILE . 1.8 mppt? -106.3 163.94 12.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 74.45 109.313 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.465 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.3 pp -129.52 146.83 33.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 71.34 109.314 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . 0.705 ' O ' HG22 ' A' ' 843' ' ' VAL . 23.6 m-85 -147.08 167.81 23.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 65.12 111.0 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . 0.427 ' HB3' ' CZ2' ' A' ' 873' ' ' TRP . 16.2 p -67.57 141.61 56.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 74.43 108.289 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . 0.543 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -78.24 -14.1 59.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 64.41 109.288 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 867' ' ' GLN . 24.5 mmt-85 -62.09 166.53 4.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 74.24 110.287 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . 0.405 ' C ' ' O ' ' A' ' 866' ' ' ARG . 0.0 OUTLIER -38.06 -46.6 1.03 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 73.43 110.35 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . 0.458 ' HB3' ' CG ' ' A' ' 871' ' ' HIS . 14.0 m120 -52.52 122.77 9.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 74.45 109.294 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 5.0 t -107.77 -24.66 11.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 62.53 108.337 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 29.1 p -95.27 34.66 1.39 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 71.02 110.001 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . 0.502 ' CG ' ' HG2' ' A' ' 812' ' ' LYS . 1.0 OUTLIER -119.63 97.9 5.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.494 1.121 . . . . 71.35 109.604 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -103.65 129.93 51.03 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 71.21 109.301 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.442 ' NE1' ' SG ' ' A' ' 810' ' ' CYS . 20.3 m0 -94.62 -52.42 4.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 71.03 107.991 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -146.17 -140.18 3.44 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.522 1.139 . . . . 64.32 110.993 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.599 HG22 ' HG3' ' A' ' 861' ' ' LYS . 1.5 pp -137.18 176.46 7.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.454 0.738 . . . . 64.41 109.316 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.465 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.4 t60 -111.24 123.36 50.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.12 . . . . 73.32 109.592 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.538 HG22 HG12 ' A' ' 886' ' ' VAL . 1.0 OUTLIER -132.28 163.92 36.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 70.25 109.292 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . 0.465 ' HD2' ' CB ' ' A' ' 883' ' ' GLU . 5.4 tttt -156.36 144.52 19.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 73.53 109.289 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.739 ' CG ' ' CZ ' ' A' ' 856' ' ' PHE . 0.5 OUTLIER -146.09 164.52 31.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 75.14 110.975 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . 0.427 ' O ' ' C ' ' A' ' 881' ' ' THR . 9.4 mptt -39.18 -64.1 0.49 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 75.51 109.315 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . 0.49 ' HB ' ' CE2' ' A' ' 879' ' ' TYR . 1.4 m -36.82 -74.44 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 71.31 110.427 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . . . . . . . . . 30.2 m-85 -141.23 168.06 20.68 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 71.25 110.988 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . 0.508 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 4.9 pt-20 -125.27 104.05 8.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 64.12 110.301 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.635 HD12 ' N ' ' A' ' 884' ' ' ILE . 0.3 OUTLIER -159.38 162.52 25.48 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 61.33 109.351 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 147.35 33.85 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.447 1.762 . . . . 72.04 111.019 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 0.606 HG21 ' CD2' ' A' ' 830' ' ' HIS . 0.2 OUTLIER -113.98 133.41 60.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 72.21 109.238 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.713 HG22 ' H ' ' A' ' 888' ' ' LYS . 1.2 mt -119.06 -176.38 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 54.42 109.276 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.713 ' H ' HG22 ' A' ' 887' ' ' ILE . 9.9 ptpt -120.88 -174.78 2.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 63.54 109.311 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -86.66 -31.74 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 74.21 109.322 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -92.85 26.0 2.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 74.42 110.306 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . 0.554 ' CB ' HG22 ' A' ' 887' ' ' ILE . 1.0 OUTLIER -92.91 -34.52 13.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.462 1.101 . . . . 72.03 110.03 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . 0.648 ' CD1' HD23 ' A' ' 808' ' ' LEU . 0.6 OUTLIER -144.21 165.75 26.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 74.52 111.015 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.705 HG12 ' HB3' ' A' ' 904' ' ' LEU . 1.2 m -97.15 164.77 2.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 73.12 109.306 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.418 HG12 ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -122.12 110.31 26.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 65.11 109.247 -179.949 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 61.8 tt0 -110.5 97.16 6.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 74.53 110.312 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -48.33 140.2 7.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 74.43 109.292 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . 0.429 ' CD1' ' HA ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -88.69 -8.93 10.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 71.4 109.266 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -91.73 -11.69 36.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 70.42 109.276 -179.957 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . 0.645 ' OG1' HG23 ' A' ' 901' ' ' VAL . 2.4 p -135.8 -47.16 0.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.586 1.179 . . . . 55.42 110.406 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.459 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 94.46 18.96 33.94 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.467 1.104 . . . . 44.21 111.001 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . 0.645 HG23 ' OG1' ' A' ' 899' ' ' THR . 4.7 t -90.48 114.94 28.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.517 0.775 . . . . 63.15 109.292 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . 0.427 HE22 ' NZ ' ' A' ' 814' ' ' LYS . 0.7 OUTLIER -90.04 147.74 23.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 74.5 110.28 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.4 m -152.97 148.57 27.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 72.33 110.399 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . 0.705 ' HB3' HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -137.48 116.74 12.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 60.32 109.245 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . 0.568 ' CD1' ' HB3' ' A' ' 910' ' ' ASP . 5.0 m-85 -100.45 169.08 9.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 73.11 111.022 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 36.9 m -112.3 -17.96 12.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 73.21 109.993 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -111.18 155.17 23.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 65.34 109.313 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . 0.588 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 5.8 m95 -78.98 -21.67 46.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.125 . . . . 74.13 107.979 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.08 -17.42 64.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 73.34 109.273 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . 0.568 ' HB3' ' CD1' ' A' ' 905' ' ' TYR . 12.1 m-20 -82.76 -11.44 58.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 73.32 109.303 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . 0.588 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -62.6 157.06 21.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 75.45 111.017 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 5.0 m-70 -132.08 43.14 3.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 74.52 109.585 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . 0.566 ' CD2' ' OH ' ' A' ' 831' ' ' TYR . 2.7 m-85 -120.63 -161.46 0.89 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 75.45 111.02 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -152.89 165.48 35.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.453 1.096 . . . . 64.35 110.319 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . 0.466 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 0.0 OUTLIER -69.84 127.04 31.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 63.15 109.349 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.713 HG23 ' HD2' ' A' ' 917' ' ' PRO . 14.1 mt -133.44 142.3 43.6 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.15 . . . . 70.0 109.263 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.713 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.4 Cg_endo -75.0 116.27 4.54 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.508 1.794 . . . . 43.33 110.984 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 0.561 ' CE2' HG12 ' A' ' 884' ' ' ILE . 7.4 t80 -55.99 104.92 0.15 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 72.42 110.954 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -73.83 122.08 86.71 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 73.54 109.278 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -15.07 20.99 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.454 1.765 . . . . 70.31 110.99 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -69.2 -27.19 65.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 74.52 109.291 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . 0.633 ' HB2' HD22 ' A' ' 834' ' ' LEU . 2.3 mt-10 -82.99 -49.71 9.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 70.33 110.307 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . . . . . . . . . 3.1 ttm -40.73 -46.58 2.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 71.01 110.971 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 8.3 t -151.0 176.33 11.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 63.4 109.975 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 1.6 ttpm? . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.113 . . . . 44.24 109.337 179.97 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.46 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.3 t-20 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.331 -0.618 . . . . 62.21 109.331 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.812 ' HD2' HG22 ' A' ' 894' ' ' VAL . 16.7 ttpt -126.49 151.83 47.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 71.33 109.288 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.612 ' HG3' HD23 ' A' ' 816' ' ' LEU . 22.8 ttmt -96.5 159.21 15.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.15 . . . . 75.32 109.348 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.56 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.3 mp -129.35 146.96 51.14 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 72.41 109.284 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . 0.574 HD23 ' C ' ' A' ' 814' ' ' LYS . 5.9 mp -127.41 163.29 24.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 64.44 109.301 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.488 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 1.6 t -102.87 112.17 24.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 54.4 108.295 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . 0.554 ' HD2' HD22 ' A' ' 904' ' ' LEU . 28.5 ttt-85 -43.74 -26.49 0.25 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 74.14 110.307 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.513 ' HD2' ' CG ' ' A' ' 871' ' ' HIS . 0.1 OUTLIER -40.85 -74.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 72.3 109.271 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 19.7 p -123.7 21.06 9.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 71.23 108.286 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.574 ' C ' HD23 ' A' ' 809' ' ' LEU . 2.7 mmmm 51.7 65.42 1.5 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.527 1.142 . . . . 54.05 109.307 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . 0.406 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -131.64 146.0 51.96 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.464 1.103 . . . . 74.24 109.345 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.708 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.4 tm? -40.0 137.58 0.94 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 71.14 109.293 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.509 ' N ' HD13 ' A' ' 816' ' ' LEU . . . -123.06 -44.3 2.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 51.35 109.277 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -174.98 -173.99 0.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 54.52 108.303 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 49.6 m-85 -123.19 157.61 32.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 75.14 110.978 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.613 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -79.56 -12.94 59.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 71.53 110.395 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -76.85 -7.95 56.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 75.21 109.296 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . 0.421 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 66.0 m-20 -123.82 -0.86 8.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 73.4 109.315 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 1.03 HG23 HG12 ' A' ' 833' ' ' VAL . 1.0 OUTLIER -92.04 122.1 43.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.148 . . . . 71.22 109.282 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . 0.55 ' HD3' HG22 ' A' ' 916' ' ' ILE . 29.6 mtt180 -140.39 117.5 11.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 75.41 110.337 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.615 HG12 ' O ' ' A' ' 830' ' ' HIS . 5.7 m -78.88 142.34 14.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 70.22 109.324 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.663 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.4 mt -85.56 83.19 2.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 75.01 109.298 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 16.6 mt-10 73.23 19.66 3.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.558 1.162 . . . . 73.55 110.349 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . 0.468 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 18.1 mt-10 66.08 33.65 7.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 71.13 110.279 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . 0.565 ' HB3' ' CD2' ' A' ' 830' ' ' HIS . 43.5 t -109.38 -27.56 9.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 74.44 108.31 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 0.615 ' O ' HG12 ' A' ' 825' ' ' VAL . 0.0 OUTLIER -143.59 164.35 30.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 62.32 109.615 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . 0.614 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 8.5 m-85 -118.91 104.85 10.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 75.03 110.997 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . 0.708 HG22 ' HA ' ' A' ' 886' ' ' VAL . 9.8 p -135.42 164.75 27.06 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.495 1.122 . . . . 65.04 110.422 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 1.03 HG12 HG23 ' A' ' 823' ' ' VAL . 1.0 OUTLIER -135.26 165.93 29.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.45 1.094 . . . . 74.13 109.275 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.715 HD22 ' HB2' ' A' ' 922' ' ' GLU . 0.3 OUTLIER -121.83 168.58 11.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 63.33 109.313 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . 0.598 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 102.54 145.45 15.86 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.473 1.108 . . . . 70.24 111.002 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 8.0 p-10 -80.22 -11.77 59.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.446 0.733 . . . . 61.12 109.311 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . 0.422 ' O ' ' CG ' ' A' ' 840' ' ' GLU . . . -57.49 -41.01 79.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 61.11 109.314 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . 0.598 ' CD2' ' O ' ' A' ' 835' ' ' GLY . 0.6 OUTLIER -86.47 -22.57 26.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 55.14 111.013 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . 0.602 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 21.3 mtmt -59.89 -23.94 63.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 63.3 109.267 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . 0.422 ' CG ' ' O ' ' A' ' 837' ' ' ALA . 9.3 pt-20 -91.77 -12.05 34.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 70.14 110.298 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 79.3 m -88.51 -20.57 24.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 74.44 108.281 -179.937 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.602 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.1 OUTLIER -124.46 -172.77 2.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 41.44 111.017 179.949 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.587 HG13 ' HB2' ' A' ' 865' ' ' ALA . 7.8 m -152.23 167.18 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 64.21 109.296 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . 0.412 ' HA ' ' O ' ' A' ' 861' ' ' LYS . 0.0 OUTLIER -135.29 116.2 14.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 61.22 110.022 -179.957 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . 0.507 ' HG2' ' CD1' ' A' ' 863' ' ' PHE . 6.2 mmm-85 -126.55 101.79 26.95 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 75.43 110.294 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.164 0 O-C-N 124.482 1.78 . . . . 64.43 110.979 -179.974 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . 0.674 ' CZ ' ' CE2' ' A' ' 879' ' ' TYR . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.284 0 CA-C-O 120.489 0.185 . . . . 64.44 110.992 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -104.45 94.84 5.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 71.33 110.326 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . 0.867 ' NZ ' HG21 ' A' ' 875' ' ' ILE . 9.1 mtmt -77.18 101.49 6.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 71.04 109.29 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 14.7 ttt180 -96.58 1.99 51.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 63.31 110.285 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -178.93 143.44 0.22 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 72.04 109.295 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . 0.929 ' HG3' HG22 ' A' ' 875' ' ' ILE . 0.0 OUTLIER -97.99 160.95 13.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 73.31 109.315 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.557 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.1 pp -125.47 152.27 32.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 73.12 109.281 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . 0.557 ' CD1' ' C ' ' A' ' 862' ' ' ILE . 1.6 m-85 -150.63 177.1 10.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 74.24 110.969 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 14.1 p -73.71 127.32 32.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 71.3 108.289 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . 0.587 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -67.77 -13.09 61.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.087 . . . . 71.45 109.316 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -62.37 -175.44 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 75.14 110.303 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 14.2 tp60 -55.71 -51.97 65.5 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 72.33 110.282 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 3.5 m-20 -42.68 119.85 1.56 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.497 1.123 . . . . 62.03 109.291 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 3.6 t -108.37 -21.46 12.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 70.45 108.307 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 16.1 p -96.9 34.51 1.7 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 74.43 110.028 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . 0.513 ' CG ' ' HD2' ' A' ' 812' ' ' LYS . 63.1 t60 -125.89 111.92 15.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 75.14 109.621 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 8.0 p-10 -100.86 117.46 34.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.142 . . . . 75.4 109.35 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.488 ' CZ2' ' SG ' ' A' ' 810' ' ' CYS . 24.1 m0 -75.15 -58.33 3.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 75.14 108.001 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -153.25 -134.89 2.07 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.511 1.132 . . . . 72.33 111.006 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.929 HG22 ' HG3' ' A' ' 861' ' ' LYS . 1.5 pp -149.69 156.69 6.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.496 0.762 . . . . 72.44 109.269 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.463 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 5.9 t-80 -106.94 107.76 18.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 70.35 109.579 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.427 HG12 ' HG2' ' A' ' 858' ' ' LYS . 19.0 m -103.6 -170.67 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 71.43 109.306 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 10.5 tmtt? -145.59 129.22 17.1 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 71.32 109.312 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.674 ' CE2' ' CZ ' ' A' ' 856' ' ' PHE . 6.9 m-85 -101.64 165.19 11.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 64.31 111.036 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 2.3 mptp? -74.3 -1.69 21.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 73.31 109.293 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -109.39 -49.27 3.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 71.31 110.391 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . 0.606 ' CD1' ' HE3' ' A' ' 923' ' ' MET . 6.0 m-85 -151.47 174.2 13.67 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.53 1.144 . . . . 70.12 110.966 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . 0.504 ' O ' HG23 ' A' ' 884' ' ' ILE . 3.1 pt-20 -121.95 113.72 19.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 64.5 110.261 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.56 HG12 ' CZ ' ' A' ' 918' ' ' PHE . 0.8 OUTLIER -156.45 160.87 30.46 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.47 1.106 . . . . 72.21 109.273 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . 0.444 ' HA ' ' HA ' ' A' ' 876' ' ' HIS . 18.2 Cg_endo -75.0 164.55 33.13 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.521 1.801 . . . . 75.12 111.002 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 0.708 ' HA ' HG22 ' A' ' 832' ' ' THR . 16.0 t -134.4 135.1 54.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.087 . . . . 72.14 109.272 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.691 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.7 mm -123.89 179.83 2.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 73.1 109.339 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.691 ' H ' HG22 ' A' ' 887' ' ' ILE . 0.6 OUTLIER -109.24 -170.61 1.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 62.35 109.294 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.516 HD12 ' HB2' ' A' ' 905' ' ' TYR . 0.0 OUTLIER -96.69 -30.45 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 75.23 109.319 179.969 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -93.26 6.22 48.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 70.22 110.284 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . 0.405 ' CB ' HG22 ' A' ' 887' ' ' ILE . 41.2 t -72.25 -36.62 69.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 75.31 110.032 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -141.96 169.05 18.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 73.25 111.011 179.928 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.603 HG21 HE21 ' A' ' 902' ' ' GLN . 1.2 m -95.56 164.67 2.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 75.31 109.299 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.812 HG22 ' HD2' ' A' ' 806' ' ' LYS . 1.2 p -120.9 111.49 31.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 74.31 109.298 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . 0.434 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.9 tt0 -110.98 119.74 40.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 70.44 110.283 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -75.95 141.41 42.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.11 . . . . 70.54 109.289 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -89.29 -6.62 10.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 61.25 109.334 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.53 -25.22 14.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 70.15 109.338 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . 0.96 ' OG1' HG12 ' A' ' 901' ' ' VAL . 15.3 p -114.71 -29.19 6.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 64.21 110.355 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . . . . . . . . . . . 68.85 27.29 74.0 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.483 1.115 . . . . 65.52 111.0 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . 0.96 HG12 ' OG1' ' A' ' 899' ' ' THR . 6.1 p -111.6 126.23 68.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.445 0.732 . . . . 73.53 109.294 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . 0.603 HE21 HG21 ' A' ' 893' ' ' VAL . 9.1 pt20 -96.93 149.59 21.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 71.33 110.305 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.3 m -153.87 141.9 20.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 65.34 110.411 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . 0.554 HD22 ' HD2' ' A' ' 811' ' ' ARG . 0.4 OUTLIER -121.32 129.6 53.19 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 64.21 109.294 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . 0.516 ' HB2' HD12 ' A' ' 889' ' ' ILE . 7.1 m-85 -104.82 -170.98 1.84 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 75.54 111.021 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 11.9 t -127.74 -53.11 1.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.455 1.097 . . . . 75.33 109.978 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.7 159.76 15.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 73.14 109.329 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . 0.597 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 49.5 m0 -72.07 -27.44 62.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 72.31 108.003 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 4.9 ptpt -69.37 -16.05 63.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 72.05 109.28 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . 0.431 ' CB ' ' HB3' ' A' ' 905' ' ' TYR . 1.7 m-20 -86.29 -9.72 55.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 70.12 109.247 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -62.42 156.89 21.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.437 1.086 . . . . 63.33 110.979 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . 0.485 ' CG ' ' O ' ' A' ' 912' ' ' HIS . 43.1 t-80 -121.24 25.17 9.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 72.42 109.581 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 33.0 m-85 -99.86 -169.24 1.71 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.103 . . . . 74.45 111.026 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -135.73 164.51 27.72 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 64.54 110.309 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . 0.468 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 3.3 ptpp? -81.06 126.71 31.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 75.22 109.295 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.55 HG22 ' HD3' ' A' ' 824' ' ' ARG . 20.9 mt -135.73 134.78 20.99 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.123 . . . . 62.03 109.343 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.431 ' HD3' ' HA ' ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.02 113.92 3.91 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.55 1.816 . . . . 64.03 110.995 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 0.56 ' CZ ' HG12 ' A' ' 884' ' ' ILE . 11.2 t80 -41.92 100.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.429 1.081 . . . . 74.13 111.008 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 9.8 m-20 -75.53 128.3 84.31 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 65.43 109.262 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . 0.523 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -74.99 -18.29 18.87 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.484 1.781 . . . . 72.13 111.011 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -64.37 -25.02 67.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 74.2 109.287 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . 0.715 ' HB2' HD22 ' A' ' 834' ' ' LEU . 2.2 mt-10 -82.84 -32.04 27.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 72.22 110.27 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . 0.606 ' HE3' ' CD1' ' A' ' 882' ' ' PHE . 18.5 tpp -57.93 -63.0 1.41 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.147 . . . . 70.45 111.014 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.2 m -144.4 159.21 43.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 74.32 109.958 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 21.2 ttpp . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.105 . . . . 73.32 109.289 179.999 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.683 ' ND2' ' HB2' ' A' ' 821' ' ' ALA . 1.4 t-20 . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 109.293 -0.632 . . . . 73.51 109.293 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.732 ' HZ1' ' CD2' ' A' ' 912' ' ' HIS . 12.4 ttpt -124.98 151.37 45.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 71.33 109.342 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.474 ' C ' HD12 ' A' ' 808' ' ' LEU . 20.3 ttpt -96.74 163.08 13.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 70.4 109.294 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.726 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.5 mp -129.41 153.1 48.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 61.11 109.268 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . 0.674 HD23 ' C ' ' A' ' 814' ' ' LYS . 2.9 mp -129.95 164.36 24.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 34.34 109.338 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.403 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.7 t -100.75 107.56 19.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 60.42 108.267 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . 0.692 ' HD2' HD22 ' A' ' 904' ' ' LEU . 57.0 ttt180 -42.15 -27.57 0.14 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 74.34 110.3 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.494 ' HG3' ' CG ' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -40.4 -74.61 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 64.4 109.256 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 2.3 t -125.04 22.62 7.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 53.41 108.324 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.674 ' C ' HD23 ' A' ' 809' ' ' LEU . 0.9 OUTLIER 51.03 69.19 0.68 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 74.13 109.258 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . 0.402 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -132.02 144.37 50.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 75.43 109.251 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.599 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.3 tm? -40.12 127.89 2.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 63.22 109.281 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.498 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -113.14 -49.17 2.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 71.13 109.287 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.4 p -176.29 -175.58 0.7 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 75.42 108.295 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . 0.796 ' O ' HG23 ' A' ' 823' ' ' VAL . 96.4 m-85 -123.22 146.2 48.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 75.02 110.956 -179.947 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.611 HG21 ' HE1' ' A' ' 913' ' ' PHE . 0.7 OUTLIER -72.59 -4.13 28.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 72.33 110.415 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . 0.683 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -71.19 -20.94 62.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 72.1 109.336 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . 0.606 ' CG ' ' CZ ' ' A' ' 838' ' ' PHE . 0.9 OUTLIER -111.0 -24.73 10.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 62.22 109.293 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 0.796 HG23 ' O ' ' A' ' 819' ' ' TYR . 12.4 t -72.74 113.67 10.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 61.43 109.287 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . 0.442 ' NH1' ' OE2' ' A' ' 922' ' ' GLU . 0.2 OUTLIER -129.94 123.57 31.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 74.12 110.251 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.799 HG23 ' HA ' ' A' ' 915' ' ' LYS . 3.8 m -75.91 142.46 14.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.135 . . . . 75.2 109.307 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.643 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.7 mt -92.64 82.79 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 72.51 109.315 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 36.3 mm-40 67.76 38.25 2.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 73.2 110.303 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 50.65 42.76 27.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 74.32 110.345 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 12.5 m -115.09 -39.37 3.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 72.44 108.309 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . . . . . . . . . 5.4 m80 -161.47 147.83 14.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 75.33 109.626 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . 0.559 ' HD1' HG12 ' A' ' 823' ' ' VAL . 21.3 m-85 -87.85 142.83 27.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 72.23 111.025 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . 0.504 HG23 ' O ' ' A' ' 831' ' ' TYR . 23.3 p -156.96 126.23 6.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 52.53 110.388 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 0.581 HG21 ' CD2' ' A' ' 838' ' ' PHE . 0.2 OUTLIER -111.34 157.45 12.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 73.41 109.334 179.962 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 1.015 HD22 ' CZ ' ' A' ' 918' ' ' PHE . 0.2 OUTLIER -140.27 167.49 22.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 72.1 109.315 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 133.15 126.82 2.73 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.536 1.148 . . . . 75.03 111.038 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -55.86 -30.28 61.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 0.763 . . . . 71.23 109.312 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -66.67 -28.33 68.37 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.12 . . . . 45.33 109.279 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . 0.606 ' CZ ' ' CG ' ' A' ' 822' ' ' ASP . 6.2 m-85 -86.51 -22.84 26.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 74.2 111.01 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . 0.454 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 63.9 mttm -61.87 -29.18 70.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 73.3 109.281 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 1.5 pt-20 -95.8 -7.77 36.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.43 1.081 . . . . 62.21 110.292 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 96.0 m -87.62 -10.11 52.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 70.22 108.309 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.518 ' C ' ' HB2' ' A' ' 865' ' ' ALA . 0.2 OUTLIER -137.12 -171.66 3.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 74.4 110.987 -179.939 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.562 HG22 ' O ' ' A' ' 863' ' ' PHE . 19.2 m -142.92 168.83 13.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 62.25 109.296 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . 0.492 ' O ' ' CZ ' ' A' ' 845' ' ' ARG . 60.0 p -133.89 120.36 20.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 71.33 109.959 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . 0.566 ' HG3' ' CE1' ' A' ' 863' ' ' PHE . 1.4 mmp_? -105.79 133.42 20.2 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.128 . . . . 74.11 110.312 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.157 0 O-C-N 124.494 1.787 . . . . 54.23 110.966 -179.978 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 . . . . . 0 N--CA 1.453 -0.285 0 CA-C-O 120.51 0.195 . . . . 75.21 111.028 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -90.02 94.73 9.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 71.3 110.25 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 12.2 pttm -98.86 124.58 43.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.147 . . . . 62.12 109.327 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 1.5 mpt_? -116.0 -0.79 12.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 52.12 110.283 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . 0.504 ' O ' ' CB ' ' A' ' 876' ' ' HIS . . . -164.1 121.33 1.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 63.1 109.241 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . 0.783 ' HG3' HG22 ' A' ' 875' ' ' ILE . 9.4 mptt -76.5 176.51 8.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 71.14 109.299 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.576 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.6 pp -153.77 148.26 13.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.124 . . . . 73.14 109.247 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . 0.576 ' CD1' ' C ' ' A' ' 862' ' ' ILE . 4.5 m-85 -144.7 177.59 8.59 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.47 1.106 . . . . 64.53 110.997 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 7.3 m -62.09 145.05 54.38 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.115 . . . . 53.15 108.283 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . 0.518 ' HB2' ' C ' ' A' ' 842' ' ' PHE . . . -92.69 -11.69 33.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 74.02 109.313 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -60.61 -170.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 74.12 110.29 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 49.0 mt-30 -66.47 -9.79 37.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 74.12 110.271 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 11.7 m-80 -98.93 129.59 45.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 63.02 109.275 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 36.4 t -110.36 -34.21 6.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 54.11 108.31 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 2.1 p -59.76 -15.58 21.27 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.435 1.085 . . . . 60.32 110.003 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . 0.494 ' CG ' ' HG3' ' A' ' 812' ' ' LYS . 3.4 m-70 -85.48 102.95 13.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 75.33 109.626 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . 0.483 ' CB ' ' CD2' ' A' ' 863' ' ' PHE . 1.1 p-10 -104.02 133.4 49.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 71.12 109.313 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.64 ' O ' HG23 ' A' ' 887' ' ' ILE . 33.4 m0 -77.91 -62.18 1.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 72.24 108.006 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . 0.82 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -164.71 -103.16 0.17 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.448 1.093 . . . . 42.41 110.997 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.82 HG23 ' O ' ' A' ' 874' ' ' GLY . 0.7 OUTLIER -163.82 175.92 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.495 0.762 . . . . 75.02 109.244 -180.0 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.504 ' CB ' ' O ' ' A' ' 860' ' ' ALA . 1.8 t60 -111.42 111.42 22.44 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.493 1.12 . . . . 71.42 109.591 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.75 HG13 HD13 ' A' ' 875' ' ' ILE . 28.5 m -107.75 -170.23 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 72.04 109.292 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 57.3 tttp -141.58 152.72 44.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 73.54 109.29 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . . . . . . . . . 3.1 t80 -134.72 163.39 29.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 73.41 111.016 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.89 -16.19 27.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 62.51 109.284 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . 0.816 HG22 ' CE1' ' A' ' 882' ' ' PHE . 2.3 m -94.73 -67.88 0.83 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.533 1.146 . . . . 75.23 110.399 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . 0.816 ' CE1' HG22 ' A' ' 881' ' ' THR . 21.1 m-85 -148.37 173.0 13.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 63.43 110.955 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . 0.476 ' C ' HD13 ' A' ' 884' ' ' ILE . 10.0 pt-20 -102.49 113.02 26.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 53.12 110.317 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.856 HG21 ' CZ ' ' A' ' 918' ' ' PHE . 0.1 OUTLIER -139.54 160.19 62.51 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.509 1.131 . . . . 63.51 109.296 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . 0.402 ' HA ' ' HA ' ' A' ' 876' ' ' HIS . 18.2 Cg_endo -75.08 135.33 18.79 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.494 1.787 . . . . 61.21 110.992 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 0.482 ' CG2' HG21 ' A' ' 877' ' ' VAL . 2.7 t -110.86 108.36 25.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.461 1.1 . . . . 74.23 109.334 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.64 HG23 ' O ' ' A' ' 873' ' ' TRP . 2.8 mm -104.87 172.52 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.155 . . . . 73.44 109.307 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.527 ' H ' HG22 ' A' ' 887' ' ' ILE . 9.2 ptpp? -94.01 -178.5 4.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 75.52 109.282 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.652 HD13 ' O ' ' A' ' 889' ' ' ILE . 0.3 OUTLIER -96.28 -26.64 4.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 74.31 109.288 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . 0.416 ' CG ' ' HD3' ' A' ' 888' ' ' LYS . 8.8 pt-20 -95.59 33.86 1.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 73.53 110.319 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . 0.492 ' OG ' ' CG ' ' A' ' 888' ' ' LYS . 0.6 OUTLIER -100.78 -60.9 1.44 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.448 1.092 . . . . 74.23 110.004 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.1 p90 -117.63 169.75 9.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.142 . . . . 75.33 111.001 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.725 HG12 HD23 ' A' ' 904' ' ' LEU . 1.4 m -95.59 169.72 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 44.12 109.277 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.726 HG13 ' HG ' ' A' ' 808' ' ' LEU . 0.3 OUTLIER -124.34 110.45 25.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 65.15 109.319 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . 0.452 ' N ' ' O ' ' A' ' 807' ' ' LYS . 32.3 tt0 -112.82 120.56 41.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.551 1.157 . . . . 74.41 110.357 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.477 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -70.74 141.8 51.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 74.44 109.318 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -88.52 -4.6 10.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 74.3 109.26 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.14 -11.75 22.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 42.52 109.288 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . 0.676 ' OG1' HG23 ' A' ' 901' ' ' VAL . 1.9 p -136.16 -45.27 0.63 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 63.41 110.395 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.477 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 92.83 17.23 45.16 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.464 1.102 . . . . 71.41 110.966 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . 0.676 HG23 ' OG1' ' A' ' 899' ' ' THR . 6.9 t -87.53 112.7 23.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.503 0.766 . . . . 70.12 109.328 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -94.91 146.47 24.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 73.44 110.294 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 18.9 m -153.75 157.71 39.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 72.25 110.436 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . 0.725 HD23 HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -132.6 114.7 14.54 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 73.24 109.332 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . 0.618 ' HB2' HD12 ' A' ' 889' ' ' ILE . 9.6 m-30 -72.2 -169.32 0.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 75.32 110.979 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 45.7 p -121.35 -50.73 2.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 64.44 109.984 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . 0.492 ' HG3' ' CE3' ' A' ' 908' ' ' TRP . 0.0 OUTLIER -124.95 152.76 43.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 74.12 109.269 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . 0.542 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 2.7 m-90 -54.93 -43.37 73.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.11 . . . . 70.34 108.014 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . 0.467 ' CG ' ' HB3' ' A' ' 907' ' ' LYS . 0.2 OUTLIER -43.96 -26.94 0.32 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 64.31 109.286 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . 0.591 ' O ' ' CD2' ' A' ' 905' ' ' TYR . 24.9 t0 -91.33 39.23 0.99 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 70.4 109.296 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . 0.467 ' N ' ' O ' ' A' ' 908' ' ' TRP . 6.8 p90 -82.75 157.22 23.34 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.115 . . . . 74.11 110.973 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . 0.732 ' CD2' ' HZ1' ' A' ' 806' ' ' LYS . 0.0 OUTLIER -121.62 9.39 10.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 72.21 109.578 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . 0.645 ' CE1' ' NE2' ' A' ' 912' ' ' HIS . 61.7 m-85 -111.56 -175.08 2.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.46 1.1 . . . . 74.54 111.007 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 7.3 pt-20 -129.7 156.51 44.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 70.44 110.274 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . 0.799 ' HA ' HG23 ' A' ' 825' ' ' VAL . 0.0 OUTLIER -65.38 120.66 13.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.532 1.145 . . . . 73.42 109.298 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.664 HG23 ' HD2' ' A' ' 917' ' ' PRO . 10.3 mt -122.22 140.86 33.26 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 74.21 109.314 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.664 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.4 Cg_endo -74.99 110.73 3.17 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.548 1.815 . . . . 74.33 111.031 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 1.015 ' CZ ' HD22 ' A' ' 834' ' ' LEU . 2.0 t80 -43.78 116.05 0.91 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 73.41 110.988 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -93.82 128.95 39.62 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 65.21 109.293 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . 0.571 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.2 Cg_endo -74.99 -10.51 21.26 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.49 1.784 . . . . 72.22 110.963 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -71.8 -29.5 64.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 51.25 109.305 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . 0.473 ' HB2' ' CD1' ' A' ' 834' ' ' LEU . 3.5 mt-10 -79.28 -22.36 44.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.113 . . . . 74.41 110.283 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . 0.444 ' HB2' ' CD1' ' A' ' 834' ' ' LEU . 6.0 ttp -102.3 -67.41 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 74.31 111.013 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 920' ' ' PRO . 3.8 m -39.13 153.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 74.01 110.025 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 19.5 ttmm . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 70.41 109.276 -179.999 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.505 ' OD1' ' HB2' ' A' ' 821' ' ' ALA . 7.7 t30 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.304 -0.628 . . . . 75.42 109.304 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.707 ' HD2' HG22 ' A' ' 894' ' ' VAL . 14.9 ttpt -129.55 149.65 51.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 72.34 109.32 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.424 ' N ' ' HG3' ' A' ' 806' ' ' LYS . 30.9 ttmt -97.1 157.06 16.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 65.43 109.301 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.819 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.2 mp -127.96 139.93 52.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 74.21 109.312 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . 0.56 HD23 ' C ' ' A' ' 814' ' ' LYS . 7.4 mp -118.72 167.55 11.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 65.35 109.325 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.437 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.4 t -104.12 113.82 27.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 55.33 108.353 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . 0.508 ' HD2' HD22 ' A' ' 904' ' ' LEU . 73.3 ttt-85 -44.7 -25.97 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 74.24 110.327 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -41.9 -74.99 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 72.23 109.307 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 4.0 m -124.46 22.17 8.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 73.44 108.307 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.56 ' C ' HD23 ' A' ' 809' ' ' LEU . 1.0 OUTLIER 50.63 67.56 0.91 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 71.41 109.297 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -134.72 151.23 50.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.152 . . . . 73.52 109.283 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.616 HD22 ' N ' ' A' ' 817' ' ' ALA . 1.7 tm? -41.27 134.64 2.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 65.35 109.306 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.616 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -125.5 -44.21 1.86 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 71.0 109.305 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . 0.841 ' SG ' HG11 ' A' ' 833' ' ' VAL . 1.0 OUTLIER -169.46 -169.64 0.96 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 44.32 108.312 179.957 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 87.9 m-85 -134.42 154.42 51.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 63.13 110.959 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.571 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -74.79 -15.36 60.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 65.24 110.406 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . 0.505 ' HB2' ' OD1' ' A' ' 805' ' ' ASN . . . -79.56 -7.29 58.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 73.24 109.311 179.927 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . 0.4 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 1.8 m-20 -127.43 4.71 6.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 52.13 109.278 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 0.514 ' O ' HG13 ' A' ' 823' ' ' VAL . 1.4 p -93.33 112.05 25.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 72.3 109.304 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . 0.588 ' HD2' HG21 ' A' ' 916' ' ' ILE . 26.3 mmt180 -116.46 118.41 32.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 75.34 110.303 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.49 ' CG1' ' CD1' ' A' ' 831' ' ' TYR . 4.7 m -87.74 135.7 24.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 72.1 109.294 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.655 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.2 mt -80.2 83.58 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.125 . . . . 71.14 109.289 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 65.7 27.94 11.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.584 1.178 . . . . 73.31 110.339 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . 0.568 ' HB3' ' CD2' ' A' ' 911' ' ' PHE . 13.6 mt-10 62.97 42.6 7.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 75.25 110.322 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . 0.505 ' SG ' ' CE1' ' A' ' 830' ' ' HIS . 8.6 t -113.35 -38.03 4.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 74.43 108.299 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 0.505 ' CE1' ' SG ' ' A' ' 829' ' ' CYS . 1.2 m80 -143.77 164.29 30.91 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 63.21 109.587 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . 0.49 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 8.6 m-85 -113.58 114.45 26.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 71.14 110.997 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . 0.509 HG23 ' O ' ' A' ' 824' ' ' ARG . 0.0 OUTLIER -128.34 162.05 27.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 65.41 110.388 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 0.841 HG11 ' SG ' ' A' ' 818' ' ' CYS . 4.6 t -122.14 151.51 25.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 74.45 109.288 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.694 HD21 ' CZ ' ' A' ' 918' ' ' PHE . 13.2 mt -116.99 -176.17 2.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 73.31 109.317 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 79.04 138.89 1.61 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.478 1.111 . . . . 73.5 110.985 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . 0.438 ' O ' ' N ' ' A' ' 839' ' ' LYS . 13.8 t70 -69.05 -29.54 67.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 0.766 . . . . 71.24 109.305 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -49.7 -26.2 3.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 62.34 109.255 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . 0.59 ' CD1' ' O ' ' A' ' 838' ' ' PHE . 0.6 OUTLIER -86.25 -27.77 24.22 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 72.24 111.032 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 836' ' ' ASP . 83.5 mttt -59.64 -29.54 68.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 73.23 109.308 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -84.42 -9.41 58.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 73.4 110.301 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 1.2 t -84.7 -32.77 23.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 61.52 108.312 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.48 ' CD2' ' O ' ' A' ' 843' ' ' VAL . 1.4 p90 -130.22 -170.05 2.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 73.13 110.997 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.696 HG22 ' O ' ' A' ' 863' ' ' PHE . 2.5 m -144.42 163.9 13.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.127 . . . . 75.13 109.314 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 10.3 p -131.73 122.3 25.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 64.34 109.988 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . 0.825 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 24.3 mmm-85 -94.17 119.48 66.6 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.509 1.13 . . . . 74.13 110.277 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.154 0 O-C-N 124.516 1.798 . . . . 75.52 110.997 -179.994 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 7.3 m-85 . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.463 0.173 . . . . 73.33 111.019 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -90.1 103.77 16.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 72.31 110.298 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 16.7 pttp -105.24 101.98 11.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.107 . . . . 64.44 109.318 179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 69.6 mtp180 -105.43 28.59 7.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 65.23 110.333 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . 0.825 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -177.89 154.8 0.94 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 74.41 109.278 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . 0.546 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 2.9 mptt -116.7 146.16 42.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.505 1.128 . . . . 54.54 109.328 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.611 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.2 pp -104.64 151.62 7.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 74.22 109.304 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . 0.696 ' O ' HG22 ' A' ' 843' ' ' VAL . 18.6 m-85 -150.38 152.54 34.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 72.25 110.989 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . 0.577 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 2.4 m -61.85 138.67 58.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 63.31 108.294 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -77.33 -11.96 59.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.45 1.094 . . . . 74.54 109.303 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 11.3 mmm180 -61.28 -170.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 74.1 110.288 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 42.1 tt0 -53.83 -27.35 29.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 72.45 110.275 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 8.3 m120 -97.33 100.85 12.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 74.04 109.279 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 4.4 m -109.54 -17.24 13.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 74.13 108.291 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 39.3 m -82.09 5.59 19.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 70.15 109.979 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 23.8 m-70 -114.84 116.35 28.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.091 . . . . 64.12 109.633 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . 0.574 ' HB3' ' CE2' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -102.35 139.68 37.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 64.55 109.277 -179.952 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.577 ' HE1' ' N ' ' A' ' 864' ' ' CYS . 0.0 OUTLIER -119.78 -0.14 10.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 75.55 107.979 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . 0.55 ' HA3' HD12 ' A' ' 887' ' ' ILE . . . -162.72 -163.8 16.24 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.47 1.106 . . . . 40.43 111.022 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.501 ' C ' HG23 ' A' ' 862' ' ' ILE . 0.0 OUTLIER -147.73 175.49 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.425 0.72 . . . . 74.3 109.334 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.706 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.5 t60 -114.47 103.76 11.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 71.51 109.603 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.401 ' CG1' HG12 ' A' ' 875' ' ' ILE . 1.3 m -113.63 178.07 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 61.04 109.258 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 5.0 ttpm? -124.54 139.19 54.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 73.31 109.303 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.45 ' CZ ' HG21 ' A' ' 826' ' ' ILE . 1.9 t80 -119.03 162.28 18.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 63.2 111.035 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . 0.42 ' N ' ' CE ' ' A' ' 880' ' ' LYS . 5.5 mmpt? -51.8 -22.41 3.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 71.31 109.306 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 32.2 m -87.76 -74.21 0.46 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 62.2 110.395 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . 0.588 ' CD2' ' SD ' ' A' ' 923' ' ' MET . 7.7 m-85 -150.26 173.78 13.58 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.491 1.119 . . . . 73.4 110.983 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . 0.422 ' HG2' ' CD2' ' A' ' 876' ' ' HIS . 26.7 tt0 -93.87 111.36 23.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 73.4 110.257 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.702 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 1.0 OUTLIER -141.95 155.21 65.8 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 74.25 109.284 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . 0.45 ' HB3' HG21 ' A' ' 862' ' ' ILE . 18.2 Cg_endo -74.99 108.07 2.63 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.501 1.79 . . . . 74.34 111.039 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 0.45 ' CG1' ' HB3' ' A' ' 830' ' ' HIS . 22.5 t -91.89 118.18 36.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 65.52 109.31 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.641 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.9 mm -105.1 176.69 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 74.34 109.31 -179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.641 ' H ' HG22 ' A' ' 887' ' ' ILE . 13.5 ptpt -109.12 167.79 9.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.541 1.151 . . . . 60.12 109.344 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.532 HD11 ' CD2' ' A' ' 905' ' ' TYR . 4.1 tt -77.69 -21.06 13.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.108 . . . . 74.52 109.271 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . 0.446 ' CG ' ' HD3' ' A' ' 888' ' ' LYS . 4.5 pt-20 -96.09 14.3 24.32 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 73.54 110.325 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . 0.484 ' CB ' HG22 ' A' ' 887' ' ' ILE . 0.7 OUTLIER -91.77 -48.14 6.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.589 1.18 . . . . 73.14 109.997 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.2 p90 -125.06 162.85 23.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 42.02 111.009 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.747 HG12 HD23 ' A' ' 904' ' ' LEU . 1.3 m -95.78 163.13 2.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 71.32 109.319 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.819 HG23 ' HG ' ' A' ' 808' ' ' LEU . 1.4 p -122.92 111.39 29.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 74.14 109.297 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 26.7 tt0 -116.07 122.61 45.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 72.23 110.321 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.457 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -71.24 143.05 50.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 62.11 109.328 179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -87.85 -9.36 10.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 72.02 109.307 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -99.59 -14.55 18.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 74.04 109.33 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 10.1 p -125.91 -47.82 1.64 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.459 1.099 . . . . 64.21 110.382 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 90.33 16.68 55.07 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.553 1.158 . . . . 75.12 110.985 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 8.8 t -90.42 111.8 23.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 0.743 . . . . 71.31 109.284 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.4 pt20 -93.05 143.84 25.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 74.12 110.241 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.8 m -153.77 144.09 22.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 75.24 110.4 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . 0.747 HD23 HG12 ' A' ' 893' ' ' VAL . 0.4 OUTLIER -119.83 112.81 19.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.155 . . . . 74.11 109.331 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . 0.532 ' CD2' HD11 ' A' ' 889' ' ' ILE . 26.3 m-85 -73.54 -172.77 1.27 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 71.42 111.019 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 66.5 m -123.15 -54.34 1.81 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 73.2 110.033 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . 0.629 ' HZ3' ' HA ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -108.93 151.53 26.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 73.05 109.337 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . 0.549 ' O ' ' CG ' ' A' ' 911' ' ' PHE . 0.3 OUTLIER -75.9 -11.29 59.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.559 1.162 . . . . 64.22 107.998 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . 0.499 ' O ' ' CE1' ' A' ' 911' ' ' PHE . 0.0 OUTLIER -61.17 -14.84 28.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 73.32 109.296 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -86.58 10.73 14.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 73.42 109.309 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . 0.604 ' CD1' ' N ' ' A' ' 911' ' ' PHE . 0.0 OUTLIER -60.47 89.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 75.53 111.028 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 55.8 t60 -109.82 37.03 2.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 72.33 109.588 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . 0.407 ' HE2' ' HG1' ' A' ' 820' ' ' THR . 32.9 m-85 -102.96 -89.8 0.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 75.01 110.952 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . 0.432 ' HG3' ' CG1' ' A' ' 916' ' ' ILE . 12.1 pt-20 -170.98 147.61 2.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 75.14 110.342 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 7.8 ptpt -85.98 122.8 30.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 71.12 109.346 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.588 HG21 ' HD2' ' A' ' 824' ' ' ARG . 2.2 mt -130.89 113.95 16.38 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 71.33 109.301 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 110.44 3.12 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.539 1.81 . . . . 75.13 111.022 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 0.702 ' HZ ' HG21 ' A' ' 884' ' ' ILE . 1.3 t80 -38.46 123.95 1.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 44.31 111.033 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -106.48 140.09 20.97 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 71.44 109.285 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . 0.463 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -75.01 -11.27 21.45 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.529 1.805 . . . . 72.32 111.0 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -77.18 -25.61 52.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 72.51 109.324 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -81.07 -52.5 7.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 74.31 110.312 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . 0.588 ' SD ' ' CD2' ' A' ' 882' ' ' PHE . 25.3 ttm -41.38 -58.72 1.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 73.01 111.006 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.5 p -79.34 141.82 36.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.091 . . . . 72.21 110.012 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . 0.403 ' HB3' ' NZ ' ' A' ' 925' ' ' LYS . 1.1 ttpm? . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 74.43 109.316 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.846 ' HB2' ' HB2' ' A' ' 821' ' ' ALA . 2.0 p-10 . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 109.298 -0.631 . . . . 75.04 109.298 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.688 ' H ' HG22 ' A' ' 820' ' ' THR . 21.1 ttpt -122.64 149.18 44.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.434 1.084 . . . . 64.12 109.322 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.552 ' HG3' ' CE1' ' A' ' 819' ' ' TYR . 25.8 ttpt -96.75 148.32 23.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 73.21 109.288 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.46 ' O ' HD12 ' A' ' 809' ' ' LEU . 5.3 mp -117.07 157.35 26.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 73.5 109.334 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . 0.539 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.2 mp -134.86 167.49 20.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.475 1.109 . . . . 40.23 109.266 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.458 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 10.0 t -103.93 109.74 21.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.14 . . . . 71.34 108.333 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 34.0 ttt-85 -44.15 -26.05 0.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 70.52 110.251 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.541 ' HD3' ' CD2' ' A' ' 871' ' ' HIS . 3.3 mmmt -42.36 -78.52 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 63.24 109.285 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 71.7 m -119.03 19.92 12.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 73.54 108.341 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.614 ' NZ ' HE22 ' A' ' 902' ' ' GLN . 0.0 OUTLIER 52.08 70.9 0.5 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 74.51 109.302 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -138.0 148.31 45.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 73.44 109.28 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.581 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.6 tm? -40.44 134.0 1.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 54.33 109.293 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.757 ' HB1' ' CH2' ' A' ' 873' ' ' TRP . . . -126.24 -44.57 1.73 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.125 . . . . 72.3 109.283 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . 0.536 ' HB2' HG11 ' A' ' 833' ' ' VAL . 2.6 p -170.18 -173.02 1.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 50.4 108.309 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . 0.552 ' CE1' ' HG3' ' A' ' 807' ' ' LYS . 90.5 m-85 -136.2 147.72 47.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 73.54 111.003 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.688 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -65.32 -14.02 59.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 61.24 110.367 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . 0.846 ' HB2' ' HB2' ' A' ' 805' ' ' ASN . . . -81.15 -8.11 59.7 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.49 1.119 . . . . 73.04 109.264 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 83.0 m-20 -123.74 1.12 8.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 73.24 109.296 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 0.803 HG23 HG22 ' A' ' 833' ' ' VAL . 0.9 OUTLIER -95.04 130.04 44.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 72.02 109.31 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 1.3 mpt_? -145.87 117.56 8.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 74.21 110.301 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.608 HG23 ' C ' ' A' ' 830' ' ' HIS . 5.3 p -79.29 153.7 4.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 33.44 109.299 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.583 HG22 ' O ' ' A' ' 826' ' ' ILE . 5.1 mt -89.76 82.05 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 75.24 109.33 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . 0.545 ' CG ' ' O ' ' A' ' 826' ' ' ILE . 4.8 pt-20 50.64 35.4 11.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 72.02 110.327 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . 0.457 ' H ' HG13 ' A' ' 825' ' ' VAL . 20.8 mt-10 76.18 28.45 0.81 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 75.23 110.279 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . 0.436 ' O ' ' ND1' ' A' ' 830' ' ' HIS . 35.2 t -93.94 -45.98 7.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 65.41 108.284 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 0.62 ' CD2' ' CG2' ' A' ' 886' ' ' VAL . 1.6 m80 -170.37 138.69 1.59 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 71.15 109.624 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . 0.527 ' CD1' ' HB ' ' A' ' 825' ' ' VAL . 19.3 m-85 -79.33 123.75 27.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 75.22 111.015 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . 0.587 HG22 ' HA ' ' A' ' 886' ' ' VAL . 21.3 p -129.26 169.33 14.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 73.42 110.41 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 0.803 HG22 HG23 ' A' ' 823' ' ' VAL . 2.7 t -131.99 149.93 33.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 53.22 109.31 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.952 HD22 ' CE1' ' A' ' 918' ' ' PHE . 0.0 OUTLIER -131.52 167.22 19.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 63.41 109.29 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 109.55 135.2 7.16 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.475 1.109 . . . . 62.12 111.029 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 7.5 m-20 -59.84 -21.21 60.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 0.764 . . . . 64.31 109.347 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -64.91 -38.26 90.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 61.31 109.302 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 6.3 t80 -84.52 -19.79 32.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 42.34 110.998 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 44.0 mttm -59.45 -41.26 89.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 62.23 109.31 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.0 pt-20 -85.67 -8.16 58.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 72.1 110.298 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 63.0 m -76.81 -25.68 53.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 63.1 108.325 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.455 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 1.0 OUTLIER -131.02 -170.3 2.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 53.34 110.978 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.455 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 4.5 m -152.49 172.23 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 70.15 109.303 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 27.1 p -148.94 120.34 7.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 70.42 110.002 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . 0.71 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 13.2 mmm180 -103.47 147.47 34.25 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.131 . . . . 73.2 110.344 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo . . . . . 0 C--N 1.36 1.163 0 O-C-N 124.461 1.769 . . . . 64.25 110.953 -179.987 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . 0.595 ' CE1' ' OH ' ' A' ' 879' ' ' TYR . 5.4 m-85 . . . . . 0 N--CA 1.453 -0.309 0 CA-C-O 120.456 0.17 . . . . 72.42 111.051 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . 0.754 ' C ' HG22 ' A' ' 877' ' ' VAL . 2.9 pt-20 -145.81 107.41 4.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 74.32 110.31 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . 0.463 ' HD3' HG21 ' A' ' 875' ' ' ILE . 10.8 pttp -93.58 143.87 25.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 72.54 109.296 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 80.5 mtt-85 -133.29 9.02 4.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 70.12 110.27 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . 0.71 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -172.48 154.36 3.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 41.34 109.307 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . 0.557 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 0.0 OUTLIER -98.85 135.74 39.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 72.41 109.291 -179.965 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.481 HD11 ' HB2' ' A' ' 873' ' ' TRP . 1.4 pp -109.42 136.66 44.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 72.34 109.321 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . 0.557 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 27.0 m-85 -135.63 177.37 7.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 74.04 110.969 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . 0.438 ' SG ' ' CG ' ' A' ' 866' ' ' ARG . 15.6 t -75.14 133.9 41.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 70.33 108.298 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . 0.426 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -67.21 -14.9 63.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 40.01 109.277 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . 0.438 ' CG ' ' SG ' ' A' ' 864' ' ' CYS . 12.8 mmm180 -64.92 -177.42 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 75.44 110.32 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 30.7 mt-30 -55.5 -29.54 59.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 64.4 110.261 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 -87.65 104.05 16.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 53.23 109.292 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 4.4 t -108.07 -21.99 12.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 55.11 108.288 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 1.9 m -65.24 -11.22 38.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 64.2 110.008 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . 0.541 ' CD2' ' HD3' ' A' ' 812' ' ' LYS . 11.6 t-80 -88.52 118.91 28.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 63.13 109.609 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 5.4 p-10 -103.93 105.89 16.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 73.54 109.313 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.757 ' CH2' ' HB1' ' A' ' 817' ' ' ALA . 36.5 m0 -61.91 -37.41 84.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 75.2 108.036 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . 0.635 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -169.07 -119.73 0.5 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.532 1.145 . . . . 51.14 111.005 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.803 HD13 HG23 ' A' ' 877' ' ' VAL . 2.0 pp -158.38 157.26 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.507 0.769 . . . . 73.01 109.3 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.466 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.4 t60 -91.15 103.7 16.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 62.31 109.603 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.803 HG23 HD13 ' A' ' 875' ' ' ILE . 2.3 t -108.6 156.7 9.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 74.13 109.293 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 67.2 tttt -135.39 144.12 46.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 73.35 109.292 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.595 ' OH ' ' CE1' ' A' ' 856' ' ' PHE . 2.8 m-30 -113.0 164.39 13.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 71.54 111.06 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . 0.447 ' CD ' ' N ' ' A' ' 880' ' ' LYS . 2.4 mptp? -71.75 -6.29 40.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 1.15 . . . . 73.42 109.271 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . 0.587 HG23 ' CD2' ' A' ' 882' ' ' PHE . 5.3 t -101.03 -49.93 3.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 62.42 110.406 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . 0.601 ' CB ' ' HE2' ' A' ' 923' ' ' MET . 43.8 m-85 -148.44 173.88 12.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 65.55 111.006 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . 0.495 ' O ' HG23 ' A' ' 884' ' ' ILE . 10.4 pt-20 -122.9 110.98 16.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.118 . . . . 74.03 110.331 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.551 ' O ' HD12 ' A' ' 884' ' ' ILE . 1.1 pp -156.96 145.75 14.77 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 72.15 109.307 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . 0.418 ' HD3' ' HA ' ' A' ' 884' ' ' ILE . 18.5 Cg_endo -75.02 154.21 42.24 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.518 1.799 . . . . 75.33 111.054 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 0.62 ' CG2' ' CD2' ' A' ' 830' ' ' HIS . 0.1 OUTLIER -121.13 141.97 39.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 63.1 109.288 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.713 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.7 mm -125.5 179.81 2.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 73.53 109.332 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.845 ' HZ2' ' HE1' ' A' ' 908' ' ' TRP . 0.0 OUTLIER -114.41 168.7 9.63 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 64.25 109.314 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.507 HD12 ' HA ' ' A' ' 908' ' ' TRP . 6.4 tt -78.81 -27.97 13.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.103 . . . . 40.42 109.262 -179.931 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 7.0 pt-20 -97.44 29.42 3.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 72.11 110.306 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 2.9 m -105.69 -27.37 11.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 72.44 110.007 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -141.1 174.18 10.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 75.23 111.016 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.691 HG12 HD23 ' A' ' 904' ' ' LEU . 1.0 OUTLIER -110.67 169.85 3.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 74.34 109.28 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.415 ' CG1' ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -123.96 106.24 16.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 54.14 109.31 179.962 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . 0.461 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.5 tt0 -104.3 100.89 10.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 75.14 110.315 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.451 ' CB ' ' OG1' ' A' ' 899' ' ' THR . 0.3 OUTLIER -56.13 140.01 45.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.506 1.129 . . . . 63.04 109.315 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.84 -10.47 10.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 63.52 109.293 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.42 -12.94 20.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 70.33 109.298 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . 0.756 ' OG1' HG12 ' A' ' 901' ' ' VAL . 29.1 p -126.99 -46.48 1.53 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.153 . . . . 52.54 110.406 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 85.89 24.22 42.55 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.538 1.149 . . . . 75.21 110.972 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . 0.756 HG12 ' OG1' ' A' ' 899' ' ' THR . 1.5 p -102.81 107.42 21.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.531 0.783 . . . . 65.22 109.265 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . 0.614 HE22 ' NZ ' ' A' ' 814' ' ' LYS . 0.3 OUTLIER -81.55 146.1 30.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 73.53 110.303 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -153.87 158.97 41.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 70.31 110.386 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . 0.691 HD23 HG12 ' A' ' 893' ' ' VAL . 0.1 OUTLIER -130.22 120.96 25.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.145 . . . . 73.31 109.266 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 19.4 m-85 -81.77 147.3 29.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 72.4 110.98 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 75.7 m -80.01 -68.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 74.23 109.993 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . 0.625 ' HZ3' ' HA ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -105.16 160.3 15.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 74.32 109.266 -179.969 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . 0.845 ' HE1' ' HZ2' ' A' ' 888' ' ' LYS . 2.0 m-90 -65.99 -19.26 65.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 73.11 108.035 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 12.7 mtpt -54.52 -38.3 66.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.465 1.103 . . . . 72.53 109.304 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 13.7 m-20 -89.4 42.55 1.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 75.52 109.3 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 3.9 p90 -65.64 157.13 30.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 75.32 110.984 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . 0.415 ' C ' ' CD1' ' A' ' 913' ' ' PHE . 5.9 t60 -123.57 8.65 8.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 70.13 109.593 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . 0.415 ' CD1' ' C ' ' A' ' 912' ' ' HIS . 1.9 m-85 -123.04 -170.8 2.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 61.44 111.002 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 8.1 pt-20 -128.58 177.8 6.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 63.44 110.284 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.88 121.42 28.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 73.22 109.264 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.594 HG23 ' HD2' ' A' ' 917' ' ' PRO . 32.9 mt -134.16 140.97 37.7 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 74.3 109.303 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.594 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.01 125.87 9.59 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.521 1.801 . . . . 72.1 110.978 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 0.952 ' CE1' HD22 ' A' ' 834' ' ' LEU . 0.6 OUTLIER -66.74 105.94 1.71 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 73.34 111.034 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.73 134.73 96.12 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 70.42 109.317 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . 0.504 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.06 -15.08 20.8 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.502 1.791 . . . . 71.44 110.96 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -72.85 -25.59 61.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 53.21 109.348 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . 0.613 ' HB2' HD13 ' A' ' 834' ' ' LEU . 1.7 mm-40 -87.65 -49.2 7.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 73.55 110.267 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . 0.606 ' CG ' ' CE1' ' A' ' 918' ' ' PHE . 9.8 mtt -43.04 -52.85 5.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 74.54 111.028 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 6.6 m -150.03 179.6 7.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.555 1.159 . . . . 74.34 110.015 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 30.6 ttpt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 61.42 109.329 179.952 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 805' ' ' ASN . . . . . 0.462 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.2 t-20 . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.305 -0.628 . . . . 72.13 109.305 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 806' ' ' LYS . . . . . 0.792 ' HD2' HG12 ' A' ' 894' ' ' VAL . 13.6 ttpt -126.04 150.74 47.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 71.1 109.291 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 807' ' ' LYS . . . . . 0.545 ' HG3' HD23 ' A' ' 816' ' ' LEU . 15.9 ttpt -97.04 158.8 15.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 72.31 109.321 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 808' ' ' LEU . . . . . 0.406 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 4.4 mp -125.41 155.13 40.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 74.25 109.311 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 809' ' ' LEU . . . . . 0.494 ' HB2' HG22 ' A' ' 893' ' ' VAL . 3.8 mp -132.24 168.23 18.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 75.34 109.311 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 810' ' ' CYS . . . . . 0.424 ' C ' ' N ' ' A' ' 812' ' ' LYS . 0.1 OUTLIER -104.79 105.08 15.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 63.34 108.264 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 811' ' ' ARG . . . . . 0.4 ' HA ' ' CD ' ' A' ' 814' ' ' LYS . 0.0 OUTLIER -41.81 -26.76 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 63.04 110.281 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 812' ' ' LYS . . . . . 0.562 ' HD2' ' CD2' ' A' ' 871' ' ' HIS . 0.3 OUTLIER -41.67 -78.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 75.4 109.31 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 6.4 m -117.27 17.27 14.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 74.22 108.314 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 814' ' ' LYS . . . . . 0.466 ' C ' HD23 ' A' ' 809' ' ' LEU . 0.0 OUTLIER 55.36 69.56 0.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 74.14 109.288 -179.977 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 815' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -136.54 144.12 44.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 43.13 109.309 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 816' ' ' LEU . . . . . 0.656 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.1 tm? -39.94 135.91 1.21 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 64.34 109.327 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 817' ' ' ALA . . . . . 0.564 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -122.03 -42.71 2.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 74.13 109.304 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 5.3 p -177.68 -172.79 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.098 . . . . 74.32 108.294 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 819' ' ' TYR . . . . . 0.442 ' CE2' ' HB2' ' A' ' 807' ' ' LYS . 80.3 m-85 -126.8 145.48 50.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.11 . . . . 71.34 111.004 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 820' ' ' THR . . . . . 0.564 ' HA ' HG12 ' A' ' 823' ' ' VAL . 0.6 OUTLIER -61.06 -25.46 66.96 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 73.5 110.421 -179.982 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 821' ' ' ALA . . . . . 0.449 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -68.59 -10.36 55.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 53.33 109.296 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 822' ' ' ASP . . . . . 0.469 ' O ' HD12 ' A' ' 834' ' ' LEU . 61.7 m-20 -114.44 -25.08 8.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 73.53 109.325 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 823' ' ' VAL . . . . . 1.038 HG23 HG12 ' A' ' 833' ' ' VAL . 0.5 OUTLIER -73.01 123.2 27.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 60.21 109.351 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 824' ' ' ARG . . . . . 0.417 ' NH1' ' OE1' ' A' ' 922' ' ' GLU . 0.7 OUTLIER -143.28 118.81 10.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 74.31 110.323 -179.977 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 825' ' ' VAL . . . . . 0.428 ' CG2' ' HA ' ' A' ' 915' ' ' LYS . 4.5 m -75.76 146.3 9.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 72.44 109.305 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 826' ' ' ILE . . . . . 0.703 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.5 mt -87.19 83.11 2.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.546 1.154 . . . . 64.05 109.302 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 34.0 mt-10 57.55 30.25 18.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 74.34 110.279 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 828' ' ' GLU . . . . . 0.461 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 34.7 mt-10 68.24 45.83 1.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 64.31 110.306 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 2.5 t -114.67 -39.39 3.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.557 1.161 . . . . 75.21 108.304 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 830' ' ' HIS . . . . . 0.7 ' HB3' HG13 ' A' ' 886' ' ' VAL . 27.2 m80 -157.1 164.15 38.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 73.02 109.577 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 831' ' ' TYR . . . . . . . . . . . . . 15.3 m-85 -102.53 102.33 12.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.095 . . . . 75.31 111.013 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 13.0 p -130.85 141.14 50.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 70.14 110.411 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 833' ' ' VAL . . . . . 1.038 HG12 HG23 ' A' ' 823' ' ' VAL . 1.2 m -112.22 168.62 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 62.14 109.301 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 834' ' ' LEU . . . . . 0.831 HD22 ' HB2' ' A' ' 922' ' ' GLU . 0.2 OUTLIER -125.52 167.84 14.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 60.03 109.318 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 835' ' ' GLY . . . . . 0.6 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 114.55 142.42 7.92 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.494 1.121 . . . . 44.13 111.016 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 12.0 p-10 -82.75 -13.13 56.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 0.761 . . . . 62.2 109.334 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -57.53 -40.95 79.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.162 . . . . 72.41 109.284 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 838' ' ' PHE . . . . . 0.6 ' CD2' ' O ' ' A' ' 835' ' ' GLY . 1.1 p90 -86.48 -19.8 29.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 70.01 111.005 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 839' ' ' LYS . . . . . 0.55 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 1.9 mtmp? -62.21 -23.87 66.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 65.11 109.319 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -100.43 -7.91 23.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 75.5 110.257 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 86.6 m -89.22 -20.69 23.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 72.32 108.304 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 842' ' ' PHE . . . . . 0.55 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.9 OUTLIER -113.16 -170.35 1.66 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.546 1.154 . . . . 73.41 111.015 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 843' ' ' VAL . . . . . 0.468 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 9.1 m -148.62 172.95 1.79 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.453 1.095 . . . . 72.55 109.294 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 72.7 p -137.4 138.14 39.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 63.4 109.986 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 845' ' ' ARG . . . . . 0.499 ' HG3' ' CE1' ' A' ' 863' ' ' PHE . 11.0 mmm-85 -124.52 161.16 49.74 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 54.35 110.328 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo . . . . . 0 C--N 1.36 1.133 0 O-C-N 124.492 1.785 . . . . 62.14 110.994 179.991 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 . . . . . 0 N--CA 1.453 -0.307 0 CA-C-O 120.482 0.182 . . . . 63.42 111.011 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 13.6 mt-10 -90.14 111.93 23.24 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.129 . . . . 70.23 110.295 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 858' ' ' LYS . . . . . 0.641 ' HZ1' ' HE3' ' A' ' 861' ' ' LYS . 0.0 OUTLIER -108.09 120.59 42.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 72.22 109.344 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.09 -5.21 10.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 75.51 110.312 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 860' ' ' ALA . . . . . 0.459 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -140.83 116.42 10.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 74.1 109.325 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 861' ' ' LYS . . . . . 0.641 ' HE3' ' HZ1' ' A' ' 858' ' ' LYS . 4.5 mptt -88.19 123.19 32.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 53.53 109.31 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 862' ' ' ILE . . . . . 0.551 HG23 ' HB2' ' A' ' 876' ' ' HIS . 1.5 pt -88.23 168.0 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 64.23 109.311 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 863' ' ' PHE . . . . . 0.499 ' CE1' ' HG3' ' A' ' 845' ' ' ARG . 87.9 m-85 -158.86 176.71 12.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.574 1.171 . . . . 71.53 110.979 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 864' ' ' CYS . . . . . 0.4 ' HB2' ' NE1' ' A' ' 873' ' ' TRP . 7.7 t -80.56 142.85 33.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 74.42 108.266 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 865' ' ' ALA . . . . . 0.45 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -81.17 -15.68 55.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.097 . . . . 73.22 109.324 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 3.9 mmp_? -59.66 166.94 2.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 74.21 110.316 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 72.8 mt-30 -41.55 -29.56 0.17 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 73.41 110.292 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 868' ' ' ASN . . . . . 0.422 ' HB3' ' CB ' ' A' ' 871' ' ' HIS . 9.7 m120 -54.43 126.04 21.87 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.108 . . . . 64.12 109.319 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 8.9 p -104.99 -44.59 4.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 72.43 108.307 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -90.98 34.69 0.91 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.142 . . . . 41.13 110.013 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 871' ' ' HIS . . . . . 0.562 ' CD2' ' HD2' ' A' ' 812' ' ' LYS . 7.2 t-160 -115.34 107.18 14.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 75.45 109.59 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 17.3 t0 -103.51 129.96 50.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 72.33 109.294 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 873' ' ' TRP . . . . . 0.45 ' CD1' ' NE2' ' A' ' 871' ' ' HIS . 10.2 m0 -81.79 -49.71 10.09 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.955 -1.128 . . . . 72.32 107.955 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 874' ' ' GLY . . . . . 0.401 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -164.15 -119.09 0.47 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.541 1.15 . . . . 45.43 111.001 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 875' ' ' ILE . . . . . 0.526 HG22 ' HG3' ' A' ' 861' ' ' LYS . 1.3 pp -153.57 172.7 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.54 0.788 . . . . 64.33 109.265 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 876' ' ' HIS . . . . . 0.551 ' HB2' HG23 ' A' ' 862' ' ' ILE . 0.9 OUTLIER -119.96 109.28 15.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 62.23 109.596 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 877' ' ' VAL . . . . . 0.472 HG23 ' N ' ' A' ' 878' ' ' LYS . 1.2 m -114.98 -172.93 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 74.14 109.345 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 878' ' ' LYS . . . . . 0.472 ' N ' HG23 ' A' ' 877' ' ' VAL . 14.5 tttp -114.92 137.46 51.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 74.04 109.287 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 879' ' ' TYR . . . . . 0.724 ' CB ' HD11 ' A' ' 884' ' ' ILE . 10.0 t80 -121.61 165.59 15.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 74.44 111.0 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 880' ' ' LYS . . . . . 0.59 ' O ' ' CD2' ' A' ' 882' ' ' PHE . 0.8 OUTLIER -42.84 107.22 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 63.23 109.333 179.948 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 881' ' ' THR . . . . . 0.649 HG23 ' O ' ' A' ' 881' ' ' THR . 5.0 t 34.92 39.28 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 1.107 . . . . 71.15 110.336 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 882' ' ' PHE . . . . . 0.59 ' CD2' ' O ' ' A' ' 880' ' ' LYS . 18.2 m-85 -146.06 150.1 35.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.136 . . . . 75.02 110.94 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 37.4 tt0 -118.58 101.04 7.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 71.12 110.334 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 884' ' ' ILE . . . . . 0.739 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 0.9 OUTLIER -151.04 145.32 17.99 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 73.21 109.309 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 885' ' ' PRO . . . . . 0.405 ' HD3' ' HA ' ' A' ' 884' ' ' ILE . 18.3 Cg_endo -75.0 164.16 33.91 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.472 1.775 . . . . 75.53 111.045 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 886' ' ' VAL . . . . . 0.7 HG13 ' HB3' ' A' ' 830' ' ' HIS . 3.6 t -116.98 112.25 38.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 74.44 109.325 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 887' ' ' ILE . . . . . 0.715 HG22 ' H ' ' A' ' 888' ' ' LYS . 3.0 mm -105.01 -179.58 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 74.24 109.275 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 888' ' ' LYS . . . . . 0.715 ' H ' HG22 ' A' ' 887' ' ' ILE . 0.0 OUTLIER -118.24 -166.36 1.21 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 74.03 109.296 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 889' ' ' ILE . . . . . 0.481 HD11 ' CD2' ' A' ' 905' ' ' TYR . 2.1 tp -92.39 -40.12 11.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.117 . . . . 64.22 109.313 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -90.88 35.97 0.9 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 73.24 110.289 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 891' ' ' SER . . . . . 0.409 ' CB ' HG22 ' A' ' 887' ' ' ILE . 3.4 t -99.78 -19.26 16.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 74.51 109.99 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -161.69 164.66 29.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 75.33 111.026 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 893' ' ' VAL . . . . . 0.818 HG12 HD23 ' A' ' 904' ' ' LEU . 1.1 m -95.1 169.66 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.443 1.09 . . . . 44.13 109.254 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 894' ' ' VAL . . . . . 0.792 HG12 ' HD2' ' A' ' 806' ' ' LYS . 0.4 OUTLIER -120.02 106.93 19.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 70.41 109.312 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 895' ' ' GLU . . . . . 0.42 ' N ' ' O ' ' A' ' 807' ' ' LYS . 23.6 tt0 -112.52 114.45 27.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.432 1.083 . . . . 74.51 110.317 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 896' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -66.96 144.77 56.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 54.42 109.304 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -88.6 -12.33 10.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 65.54 109.303 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -102.37 -1.8 30.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 71.44 109.329 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 899' ' ' THR . . . . . 0.425 ' OG1' ' CB ' ' A' ' 896' ' ' ASP . 9.0 p -137.56 -48.01 0.57 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 65.51 110.404 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 900' ' ' GLY . . . . . 0.459 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.6 6.87 69.82 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.503 1.127 . . . . 75.41 110.973 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 26.6 t -78.11 114.25 18.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 0.743 . . . . 75.41 109.301 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -92.55 145.27 24.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 70.12 110.29 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 903' ' ' THR . . . . . 0.414 ' O ' ' HA ' ' A' ' 893' ' ' VAL . 0.4 OUTLIER -145.55 152.18 39.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 74.32 110.436 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 904' ' ' LEU . . . . . 0.818 HD23 HG12 ' A' ' 893' ' ' VAL . 0.0 OUTLIER -132.76 120.96 22.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 54.3 109.276 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 905' ' ' TYR . . . . . 0.481 ' CD2' HD11 ' A' ' 889' ' ' ILE . 14.4 m-85 -86.16 -170.5 3.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 73.22 111.023 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 47.7 t -137.48 -48.5 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 63.41 109.985 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 907' ' ' LYS . . . . . 0.583 ' HZ3' ' HA ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -106.44 154.01 21.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 72.13 109.277 -179.962 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 908' ' ' TRP . . . . . . . . . . . . . 5.4 m-90 -70.08 -21.81 63.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 74.43 107.979 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 17.5 pttp -78.82 -13.45 59.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 72.21 109.311 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 17.0 t0 -93.14 11.74 26.73 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 72.25 109.318 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 911' ' ' PHE . . . . . 0.551 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 0.1 OUTLIER -73.84 156.99 37.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 74.24 111.016 -179.98 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 59.0 t60 -123.24 16.19 9.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 71.02 109.601 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 913' ' ' PHE . . . . . 0.45 ' HE1' ' HG1' ' A' ' 820' ' ' THR . 56.9 m-85 -94.93 -170.31 2.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 73.35 111.006 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 5.7 pt-20 -134.6 151.0 50.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 75.21 110.28 -179.935 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 915' ' ' LYS . . . . . 0.461 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 5.9 ptmt -69.68 127.3 32.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 75.31 109.288 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 916' ' ' ILE . . . . . 0.585 HG23 ' HD2' ' A' ' 917' ' ' PRO . 24.4 mt -133.17 140.69 38.17 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 72.41 109.306 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 917' ' ' PRO . . . . . 0.585 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -74.96 123.87 8.22 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.477 1.777 . . . . 40.24 111.003 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 918' ' ' PHE . . . . . 0.739 ' HZ ' HG21 ' A' ' 884' ' ' ILE . 2.6 t80 -67.44 123.78 21.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 74.23 110.997 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -111.41 139.84 22.42 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 73.12 109.27 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -22.9 14.32 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.507 1.793 . . . . 74.3 110.991 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -64.09 -15.59 59.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 65.14 109.242 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 922' ' ' GLU . . . . . 0.831 ' HB2' HD22 ' A' ' 834' ' ' LEU . 3.4 mt-10 -94.69 -34.64 12.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 74.43 110.274 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 923' ' ' MET . . . . . . . . . . . . . 34.2 ttm -62.29 -44.57 96.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 70.11 111.021 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 13.5 m -157.1 172.07 19.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 64.15 109.988 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 36.3 ttpt . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 73.25 109.325 179.954 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 7.5 t70 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.314 -0.625 . . . . 71.33 109.314 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 71.4 m 48.73 65.36 1.38 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 72.11 109.959 179.959 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 13.9 tp60 -105.51 -16.33 14.75 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.476 1.11 . . . . 74.32 110.339 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 6.6 tp10 -74.42 74.55 1.91 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.487 1.117 . . . . 74.14 110.294 -179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 1.4 mmpp? -122.65 160.39 48.93 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.473 1.108 . . . . 74.33 109.309 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 159.47 41.37 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.515 1.798 . . . . 74.24 111.023 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -107.06 155.42 39.28 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.554 1.159 . . . . 73.45 109.264 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -177.69 3.64 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.519 1.8 . . . . 74.21 111.014 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.881 HG22 ' HD2' ' A' ' 801' ' ' PRO . 0.3 OUTLIER -132.18 149.37 73.04 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.541 1.151 . . . . 63.34 109.241 -179.971 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . 0.881 ' HD2' HG22 ' A' ' 800' ' ' VAL . 18.3 Cg_endo -74.95 -75.2 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.478 1.778 . . . . 54.22 111.001 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -135.6 -175.37 3.93 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.564 1.165 . . . . 71.52 109.266 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . 0.407 ' C ' ' CG ' ' A' ' 804' ' ' GLU . 11.6 mttt -64.69 164.2 12.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.561 1.163 . . . . 71.1 109.32 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . 0.407 ' CG ' ' C ' ' A' ' 803' ' ' LYS . 2.8 pt-20 38.63 65.71 0.6 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.461 1.101 . . . . 73.34 110.313 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.444 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.7 t-20 -122.72 146.87 47.11 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.467 1.104 . . . . 75.24 109.322 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.678 ' HD2' HG12 ' A' ' 894' ' ' VAL . 0.6 OUTLIER -130.62 150.32 51.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.487 1.117 . . . . 72.13 109.324 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.599 ' HG3' HD23 ' A' ' 816' ' ' LEU . 20.8 ttmt -96.87 155.55 16.73 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.421 1.076 . . . . 73.4 109.269 179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.516 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.6 mp -123.26 151.25 42.52 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.437 1.086 . . . . 65.14 109.298 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . 0.66 HD23 ' C ' ' A' ' 814' ' ' LYS . 5.1 mp -129.6 167.78 17.43 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 70.41 109.296 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.451 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.7 OUTLIER -104.56 106.84 17.5 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 70.2 108.314 179.969 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . 0.462 ' HG3' ' CD2' ' A' ' 904' ' ' LEU . 49.5 ttt180 -39.89 -28.93 0.06 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.498 1.124 . . . . 72.32 110.329 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.44 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.3 OUTLIER -42.39 -77.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.458 1.099 . . . . 73.5 109.268 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 3.5 t -118.19 22.24 12.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.484 1.115 . . . . 62.24 108.322 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.66 ' C ' HD23 ' A' ' 809' ' ' LEU . 4.9 mmmm 48.62 64.04 1.85 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.505 1.128 . . . . 71.55 109.283 179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -128.22 144.18 51.1 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.413 1.071 . . . . 72.12 109.292 -179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.656 ' C ' HD13 ' A' ' 816' ' ' LEU . 0.8 OUTLIER -39.95 135.8 1.24 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 1.138 . . . . 74.31 109.301 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.622 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -120.79 -44.72 2.42 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.531 1.144 . . . . 73.11 109.282 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -173.74 -173.53 0.86 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.453 1.096 . . . . 71.42 108.32 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . 0.956 ' O ' HG23 ' A' ' 823' ' ' VAL . 45.1 m-85 -126.45 142.56 51.49 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.486 1.116 . . . . 72.5 110.986 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.637 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -60.73 -25.51 66.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 75.45 110.427 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . 0.457 ' CB ' ' HG2' ' A' ' 801' ' ' PRO . . . -70.48 -16.38 62.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.46 1.1 . . . . 65.4 109.299 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . 0.442 ' HB2' ' CG1' ' A' ' 833' ' ' VAL . 6.8 m-20 -110.25 -22.52 11.7 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.135 . . . . 64.43 109.289 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 0.956 HG23 ' O ' ' A' ' 819' ' ' TYR . 39.0 t -73.16 106.2 3.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 72.41 109.294 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . 0.52 ' NH1' HD12 ' A' ' 834' ' ' LEU . 0.5 OUTLIER -121.96 133.54 54.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.501 1.126 . . . . 74.41 110.3 179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.495 HG12 ' O ' ' A' ' 830' ' ' HIS . 2.6 m -99.13 148.01 6.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.518 1.136 . . . . 74.34 109.289 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.624 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.1 mt -90.79 84.59 2.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.546 1.154 . . . . 73.31 109.31 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 36.6 mm-40 63.33 32.6 14.56 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.104 . . . . 65.33 110.266 179.933 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 27.2 mt-10 58.18 43.43 20.52 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 75.23 110.269 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 35.3 m -114.81 -39.98 3.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.536 1.148 . . . . 74.25 108.327 179.947 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 0.58 ' CD2' HG11 ' A' ' 886' ' ' VAL . 19.0 m170 -141.17 162.04 36.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.437 1.086 . . . . 74.11 109.623 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . 0.491 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 11.2 m-85 -114.92 118.46 33.53 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 70.34 111.024 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 0.0 OUTLIER -142.98 160.53 40.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.505 1.128 . . . . 75.11 110.356 -179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 0.586 ' O ' ' CE2' ' A' ' 838' ' ' PHE . 9.9 t -119.8 162.86 17.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 50.52 109.34 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.62 HD21 ' CE1' ' A' ' 918' ' ' PHE . 13.1 mt -113.75 160.17 18.96 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 61.53 109.291 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . 0.567 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 90.32 143.56 10.83 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.471 1.107 . . . . 53.31 111.035 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . 0.445 ' O ' ' N ' ' A' ' 840' ' ' GLU . 0.4 OUTLIER -63.0 -13.5 36.02 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.491 0.759 . . . . 55.34 109.3 -179.961 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -51.46 -44.6 62.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.502 1.126 . . . . 62.04 109.332 179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . 0.586 ' CE2' ' O ' ' A' ' 833' ' ' VAL . 1.0 OUTLIER -86.54 -14.99 41.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 73.43 110.998 -179.999 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . 0.599 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 8.5 mtpt -87.78 -16.87 32.94 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.457 1.098 . . . . 63.21 109.307 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . 0.445 ' N ' ' O ' ' A' ' 836' ' ' ASP . 18.1 pt-20 -101.43 -28.16 12.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.492 1.12 . . . . 71.2 110.343 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 7.9 p -69.25 -26.78 64.94 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 55.21 108.274 -179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.599 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.2 OUTLIER -111.63 -170.87 1.73 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 74.32 111.026 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.509 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 14.8 m -152.05 161.77 2.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.48 1.113 . . . . 73.43 109.266 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.0 p -138.39 132.77 31.97 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.506 1.129 . . . . 74.51 110.008 179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 11.5 mmm180 -122.8 143.77 41.1 Favored Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.511 1.132 . . . . 62.12 110.351 179.967 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . 0.42 ' O ' ' CB ' ' A' ' 847' ' ' HIS . 18.4 Cg_endo -74.98 -89.66 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.448 1.762 . . . . 62.03 111.003 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . 0.511 ' CG ' ' HD2' ' A' ' 848' ' ' PRO . 1.1 t-80 81.72 146.71 0.1 Allowed Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 72.12 109.614 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . 0.511 ' HD2' ' CG ' ' A' ' 847' ' ' HIS . 18.3 Cg_endo -74.99 79.69 2.6 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.502 1.791 . . . . 74.1 110.999 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . 0.469 ' CG ' ' HD2' ' A' ' 850' ' ' PRO . 4.1 ttmm -126.14 142.84 43.77 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 74.24 109.296 -179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . 0.469 ' HD2' ' CG ' ' A' ' 849' ' ' LYS . 18.3 Cg_endo -74.97 -84.36 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.528 1.804 . . . . 73.43 111.007 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 17.8 ptpt -169.86 -179.9 3.42 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.489 1.118 . . . . 75.1 109.294 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 35.0 tp60 -136.55 144.15 44.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.504 1.127 . . . . 45.21 110.275 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . 0.442 ' CD1' ' O ' ' A' ' 853' ' ' PHE . 12.2 t80 -85.38 108.03 17.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.453 1.096 . . . . 74.52 111.016 179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 1.7 m -165.81 -179.48 5.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.521 1.138 . . . . 74.13 109.966 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 1.2 m -39.54 -69.18 0.13 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.104 . . . . 72.23 110.021 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . 0.528 ' CE2' ' CE1' ' A' ' 830' ' ' HIS . 5.1 m-30 -98.41 177.78 5.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 72.35 111.039 179.919 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 4.3 mt-10 -112.79 120.2 40.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.518 1.137 . . . . 65.34 110.235 -179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -103.63 127.23 51.1 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 72.23 109.264 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 17.7 ttm-85 -116.17 16.48 15.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.493 1.12 . . . . 73.42 110.289 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -170.72 156.95 5.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.533 1.145 . . . . 44.21 109.265 -179.942 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . 0.411 ' HB2' ' NZ ' ' A' ' 861' ' ' LYS . 0.1 OUTLIER -103.8 161.24 14.1 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 73.44 109.297 -179.982 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.45 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 0.8 OUTLIER -135.56 142.32 39.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.52 1.137 . . . . 64.23 109.267 179.943 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . 0.404 ' O ' HG22 ' A' ' 843' ' ' VAL . 40.2 m-85 -142.26 175.53 9.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.519 1.137 . . . . 73.21 110.996 -179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . 0.401 ' HB3' ' CE2' ' A' ' 873' ' ' TRP . 26.8 p -74.25 143.4 45.09 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.506 1.129 . . . . 73.23 108.316 179.947 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . 0.466 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -81.77 -15.82 53.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.528 1.142 . . . . 74.24 109.273 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 19.8 mmm180 -54.13 -176.31 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.492 1.12 . . . . 54.14 110.308 179.971 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 46.0 tt0 -63.53 -42.19 98.43 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 64.43 110.296 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . 0.508 ' HB3' ' CD2' ' A' ' 871' ' ' HIS . 13.2 m120 -59.27 128.24 36.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 60.11 109.291 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 7.5 m -107.93 -22.86 12.27 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.509 1.131 . . . . 63.22 108.316 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 59.5 p -91.38 34.69 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 63.41 109.987 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . 0.508 ' CD2' ' HB3' ' A' ' 868' ' ' ASN . 5.4 m-70 -130.83 98.29 4.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.508 1.13 . . . . 75.41 109.607 179.96 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 2.7 m-20 -97.84 143.76 28.12 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 71.34 109.288 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.401 ' CE2' ' HB3' ' A' ' 864' ' ' CYS . 44.2 m0 -102.58 -51.93 3.21 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 1.121 . . . . 74.5 107.987 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -157.25 -135.22 1.88 Allowed Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.548 1.155 . . . . 73.5 111.007 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.578 HD13 HG13 ' A' ' 877' ' ' VAL . 1.4 pp -149.87 174.92 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.503 0.767 . . . . 72.21 109.35 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.45 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -101.89 114.75 29.12 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.563 1.165 . . . . 71.53 109.607 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.578 HG13 HD13 ' A' ' 875' ' ' ILE . 1.3 m -120.02 172.6 6.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.509 1.131 . . . . 64.44 109.286 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 4.3 ttpm? -131.57 145.55 51.77 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.547 1.154 . . . . 75.53 109.268 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.456 ' CD1' ' CZ ' ' A' ' 856' ' ' PHE . 9.0 t80 -129.97 148.87 51.87 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.536 1.147 . . . . 74.44 111.036 179.938 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -41.81 -30.92 0.27 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 70.45 109.306 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . 0.4 ' N ' ' C ' ' A' ' 879' ' ' TYR . 18.8 m -71.45 -72.52 0.22 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.479 1.112 . . . . 60.33 110.353 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . 0.562 ' CE2' ' HB3' ' A' ' 920' ' ' PRO . 14.2 m-85 -149.88 173.3 13.94 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 73.41 111.028 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 -96.12 99.65 11.37 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.542 1.151 . . . . 70.15 110.343 179.935 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.437 ' O ' HD12 ' A' ' 884' ' ' ILE . 1.4 pp -140.54 154.68 69.55 Favored Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.48 1.112 . . . . 64.02 109.28 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.04 149.4 36.46 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.5 1.789 . . . . 72.43 110.974 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 0.58 HG11 ' CD2' ' A' ' 830' ' ' HIS . 92.3 t -123.36 119.46 57.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 73.42 109.307 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.679 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.1 mt -111.26 177.88 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 72.21 109.338 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.679 ' H ' HG22 ' A' ' 887' ' ' ILE . 9.9 ptpp? -101.6 174.12 6.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 63.41 109.271 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.606 HG21 ' O ' ' A' ' 907' ' ' LYS . 2.3 tt -83.88 -30.68 7.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.456 1.097 . . . . 74.43 109.324 -179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . 0.417 ' CG ' ' HD3' ' A' ' 888' ' ' LYS . 6.8 pt-20 -91.39 31.5 1.15 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 74.41 110.261 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 3.3 t -103.08 -35.84 8.37 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.56 1.162 . . . . 63.11 109.966 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.4 p90 -135.46 163.38 30.19 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 74.42 111.033 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.891 HG12 HD23 ' A' ' 904' ' ' LEU . 1.5 m -94.96 169.71 1.35 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 74.13 109.297 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.678 HG12 ' HD2' ' A' ' 806' ' ' LYS . 1.5 t -125.1 103.28 11.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 74.55 109.296 179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . 0.459 ' CG ' ' HB3' ' A' ' 902' ' ' GLN . 12.5 tt0 -107.18 117.84 35.12 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.506 1.129 . . . . 64.11 110.3 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -70.26 145.46 51.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.521 1.138 . . . . 62.02 109.319 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -88.65 -12.88 10.04 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 62.11 109.281 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -102.02 -1.4 31.85 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.509 1.131 . . . . 74.33 109.313 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . 0.428 ' OG1' ' CB ' ' A' ' 896' ' ' ASP . 8.7 p -137.54 -47.88 0.57 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 60.25 110.41 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.454 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.44 8.55 68.02 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.512 1.133 . . . . 54.4 110.951 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 29.1 t -81.78 111.81 18.82 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.518 0 O-C-N 124.47 0.747 . . . . 74.51 109.33 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . 0.459 ' HB3' ' CG ' ' A' ' 895' ' ' GLU . 1.6 pt20 -98.0 139.37 33.93 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.119 . . . . 70.4 110.3 -179.958 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . 0.411 ' O ' ' HA ' ' A' ' 893' ' ' VAL . 52.3 m -145.31 152.24 39.59 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 61.04 110.423 179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . 0.891 HD23 HG12 ' A' ' 893' ' ' VAL . 0.2 OUTLIER -128.43 112.49 14.44 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.494 1.122 . . . . 71.42 109.312 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 24.6 m-85 -74.48 -175.03 2.23 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 75.44 110.991 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 80.9 p -125.55 -48.75 1.67 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 64.03 109.953 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . 0.606 ' O ' HG21 ' A' ' 889' ' ' ILE . 0.1 OUTLIER -104.62 161.98 13.66 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.494 1.121 . . . . 74.44 109.321 -180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . 0.492 ' CZ3' ' HD3' ' A' ' 907' ' ' LYS . 4.8 m-90 -80.79 -25.35 37.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.516 1.135 . . . . 75.33 108.017 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 8.0 ptmt -60.76 -15.67 31.98 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 73.01 109.298 -179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 7.1 t0 -93.01 30.19 1.67 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.509 1.131 . . . . 72.12 109.291 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 14.8 p90 -66.79 153.54 43.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.506 1.129 . . . . 73.33 110.992 -179.938 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 24.4 t-80 -127.53 10.86 6.74 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.504 1.127 . . . . 72.21 109.613 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . 0.431 ' CD1' ' N ' ' A' ' 913' ' ' PHE . 3.3 m-30 -114.54 -171.93 2.02 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.137 . . . . 72.12 110.998 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 7.4 pt-20 -129.59 165.34 21.94 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 65.22 110.317 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 1.1 ptmm? -71.76 127.92 34.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 74.1 109.345 179.946 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.707 HG23 ' HD2' ' A' ' 917' ' ' PRO . 19.2 mt -134.83 142.31 41.83 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.495 1.122 . . . . 74.14 109.338 -179.949 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.707 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.1 Cg_endo -75.02 131.2 13.99 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.527 1.804 . . . . 72.53 111.014 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 0.62 ' CE1' HD21 ' A' ' 834' ' ' LEU . 4.1 t80 -71.68 104.18 3.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.503 1.127 . . . . 74.41 111.006 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -74.6 125.11 89.99 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.448 1.093 . . . . 72.53 109.269 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . 0.562 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.5 Cg_endo -74.94 -17.9 19.32 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.529 1.805 . . . . 70.03 111.039 179.936 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.4 -28.7 69.44 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 54.23 109.309 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . 0.581 ' CD ' HD13 ' A' ' 834' ' ' LEU . 1.9 mt-10 -76.18 -32.3 58.96 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.494 1.122 . . . . 75.32 110.298 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . 0.464 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 2.1 mmt -60.35 -57.79 11.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 73.54 111.013 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.1 p -77.71 178.54 7.26 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.135 . . . . 74.43 110.007 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 8.9 tppt? . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 74.42 109.303 179.959 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 4.3 m-20 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.298 -0.63 . . . . 64.41 109.298 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 12.7 t -101.83 -9.79 20.45 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.472 1.107 . . . . 64.12 109.981 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 49.8 mt-30 71.3 28.81 2.91 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 72.34 110.264 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 12.8 pt-20 -78.65 170.16 17.09 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 75.14 110.265 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 27.5 mttt -100.33 154.64 37.09 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.54 1.15 . . . . 62.43 109.282 -179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 168.65 24.36 Favored 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.481 1.779 . . . . 73.43 110.994 -179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 5.4 ptpp? -126.54 161.89 50.02 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.442 1.089 . . . . 63.23 109.344 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -177.11 3.25 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.509 1.794 . . . . 75.22 111.038 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.605 HG22 ' HD2' ' A' ' 801' ' ' PRO . 0.3 OUTLIER -78.26 139.71 60.46 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.48 1.113 . . . . 75.1 109.264 -179.958 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . 0.605 ' HD2' HG22 ' A' ' 800' ' ' VAL . 18.4 Cg_endo -74.97 -90.76 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.493 1.786 . . . . 72.44 111.015 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -117.35 -11.54 10.57 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.119 . . . . 74.14 109.313 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . 0.568 ' O ' HG22 ' A' ' 800' ' ' VAL . 0.0 OUTLIER -155.73 155.94 33.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.504 1.127 . . . . 74.03 109.336 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . 0.443 ' HA ' ' CG2' ' A' ' 800' ' ' VAL . 3.6 pt-20 -95.26 112.58 24.27 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.47 1.107 . . . . 70.02 110.261 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.623 ' ND2' ' HB2' ' A' ' 821' ' ' ALA . 2.3 t-20 -119.45 147.14 44.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.502 1.126 . . . . 75.41 109.277 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.656 ' HD2' HG22 ' A' ' 894' ' ' VAL . 15.6 ttpt -127.18 147.88 50.19 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 72.51 109.311 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.457 ' HG3' HD23 ' A' ' 816' ' ' LEU . 27.7 ttpt -96.77 158.52 15.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.522 1.139 . . . . 71.02 109.302 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.741 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.4 mp -129.36 143.14 50.73 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 73.35 109.316 179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . 0.55 HD23 ' C ' ' A' ' 814' ' ' LYS . 7.1 mp -121.05 166.87 13.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.494 1.122 . . . . 73.4 109.305 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.417 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.8 t -103.46 113.15 26.43 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 54.43 108.263 -179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 20.5 ttt180 -44.17 -26.15 0.28 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.491 1.119 . . . . 65.13 110.307 179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.563 ' HG3' ' CD2' ' A' ' 871' ' ' HIS . 6.6 mmmt -41.44 -76.59 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 1.126 . . . . 74.12 109.342 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 11.0 t -121.93 20.07 10.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.5 1.125 . . . . 74.25 108.312 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.55 ' C ' HD23 ' A' ' 809' ' ' LEU . 0.0 OUTLIER 52.84 66.22 1.29 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.537 1.148 . . . . 73.02 109.295 179.985 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -133.05 147.28 52.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 72.52 109.35 179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.762 HD22 ' N ' ' A' ' 817' ' ' ALA . 0.8 OUTLIER -40.39 136.95 1.16 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 75.24 109.291 -179.983 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.762 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -127.15 -46.31 1.52 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.42 1.075 . . . . 44.23 109.305 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . 0.542 ' HB2' HG11 ' A' ' 833' ' ' VAL . 1.6 p -167.53 -177.16 3.45 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 64.13 108.286 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . 0.453 ' O ' HG23 ' A' ' 823' ' ' VAL . 97.0 m-85 -132.82 143.25 49.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.515 1.135 . . . . 72.02 110.963 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.614 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -60.97 -25.62 66.98 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.503 1.127 . . . . 70.3 110.394 179.963 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . 0.623 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -61.03 -24.65 66.34 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.558 1.161 . . . . 64.42 109.277 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . 0.582 ' O ' HG13 ' A' ' 833' ' ' VAL . 19.7 m-20 -118.69 36.56 4.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 72.41 109.316 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 0.866 HG22 HG22 ' A' ' 833' ' ' VAL . 3.2 t -111.09 124.22 67.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.129 . . . . 71.43 109.302 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . 0.47 ' HG3' ' CD1' ' A' ' 834' ' ' LEU . 16.1 mmt85 -135.86 134.21 38.57 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.545 1.153 . . . . 74.34 110.315 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.713 HG12 ' HA ' ' A' ' 831' ' ' TYR . 0.8 OUTLIER -108.9 138.98 33.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.526 1.141 . . . . 50.4 109.292 -179.987 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.546 HG22 ' O ' ' A' ' 826' ' ' ILE . 5.5 mt -84.31 83.14 1.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.504 1.128 . . . . 74.14 109.323 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 14.6 mm-40 70.0 38.11 1.61 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 64.2 110.286 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . 0.408 ' HG3' ' N ' ' A' ' 915' ' ' LYS . 9.6 mt-10 47.12 36.72 4.57 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 74.12 110.33 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 17.8 t -114.44 -38.96 3.92 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.473 1.108 . . . . 74.22 108.318 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 1.197 ' CE1' HG22 ' A' ' 886' ' ' VAL . 0.8 OUTLIER -137.11 136.96 38.76 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.539 1.15 . . . . 72.0 109.574 -179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . 0.713 ' HA ' HG12 ' A' ' 825' ' ' VAL . 32.2 m-85 -92.4 135.84 33.7 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.099 . . . . 74.22 110.98 -179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . 0.588 ' OG1' ' CE1' ' A' ' 830' ' ' HIS . 36.1 m -144.28 161.86 37.85 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 75.24 110.378 179.991 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 0.866 HG22 HG22 ' A' ' 823' ' ' VAL . 85.9 t -135.04 138.73 48.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.502 1.127 . . . . 71.13 109.292 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.727 HD22 ' HB2' ' A' ' 922' ' ' GLU . 2.6 mp -111.44 171.29 7.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.455 1.097 . . . . 62.42 109.313 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 111.86 114.28 3.38 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.489 1.118 . . . . 70.23 111.02 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 2.3 t70 -52.73 -28.85 23.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 0.763 . . . . 73.42 109.316 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -50.55 -41.53 54.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 72.42 109.312 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . 0.52 ' CD1' ' C ' ' A' ' 838' ' ' PHE . 0.5 OUTLIER -81.76 -21.43 37.83 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.477 1.111 . . . . 71.1 111.042 -179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . 0.465 ' O ' ' CD1' ' A' ' 842' ' ' PHE . 34.1 mttm -63.94 -41.96 97.47 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.458 1.099 . . . . 74.24 109.288 179.963 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 5.1 pt-20 -83.14 -7.8 59.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 72.04 110.312 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 51.5 m -79.42 -23.45 43.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.468 1.105 . . . . 74.42 108.297 179.983 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.567 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.9 p90 -119.2 -169.93 1.83 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.528 1.143 . . . . 74.11 111.021 -179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.567 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 4.0 m -149.46 151.53 12.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.118 . . . . 71.42 109.279 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.6 p -105.97 134.62 48.81 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 73.02 110.01 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . 0.555 ' CG ' ' CE1' ' A' ' 863' ' ' PHE . 20.0 mmm180 -107.03 150.93 40.44 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.494 1.121 . . . . 61.1 110.284 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . 0.515 ' O ' ' CB ' ' A' ' 847' ' ' HIS . 18.5 Cg_endo -74.99 -162.19 0.14 Allowed 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.499 1.789 . . . . 73.3 111.026 179.956 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . 0.515 ' CB ' ' O ' ' A' ' 846' ' ' PRO . 6.1 m-70 88.13 151.76 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 64.4 109.61 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 -162.49 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.533 1.807 . . . . 61.34 110.995 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 1.4 ttpm? -87.59 137.54 32.12 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.531 1.144 . . . . 64.33 109.28 -179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.05 -162.6 0.16 Allowed 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.422 1.748 . . . . 63.31 110.991 179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 9.7 ptmm? -129.73 41.39 3.44 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.48 1.112 . . . . 75.05 109.324 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 82.6 mt-30 -105.09 -67.83 0.89 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.471 1.107 . . . . 72.31 110.317 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . 0.496 ' CD2' ' HD3' ' A' ' 858' ' ' LYS . 4.0 m-85 -63.72 129.12 38.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.476 1.11 . . . . 74.13 110.966 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 11.0 t -99.29 -53.28 3.28 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.499 1.124 . . . . 64.12 109.954 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 47.2 m -52.94 -76.34 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.438 1.086 . . . . 45.41 109.956 -179.959 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 4.1 m-30 -85.81 173.34 10.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.447 1.092 . . . . 61.24 110.999 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.0 mm-40 -124.65 122.11 36.59 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.473 1.108 . . . . 74.55 110.299 -179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . 0.583 ' HD2' HG21 ' A' ' 875' ' ' ILE . 17.9 mtmt -98.01 97.54 9.0 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.535 1.147 . . . . 75.22 109.3 -179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 26.3 ttt180 -81.46 5.44 17.72 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 71.35 110.236 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . 0.452 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -175.1 159.62 2.62 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.479 1.112 . . . . 61.43 109.287 179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . 0.447 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 0.1 OUTLIER -105.16 164.64 11.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 51.34 109.288 -179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.511 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -143.11 139.46 27.1 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.523 0 O-C-N 124.561 1.163 . . . . 73.45 109.309 -179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . 0.555 ' CE1' ' CG ' ' A' ' 845' ' ' ARG . 3.4 m-85 -141.02 177.56 7.97 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.443 1.089 . . . . 75.23 111.013 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . 0.414 ' HB2' ' NE1' ' A' ' 873' ' ' TRP . 4.8 t -75.3 144.7 42.32 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.496 1.122 . . . . 74.3 108.291 -179.952 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -84.95 -14.02 48.88 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.522 1.139 . . . . 52.44 109.281 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . 0.404 ' NE ' ' HA ' ' A' ' 866' ' ' ARG . 2.4 mmp_? -54.45 170.24 0.16 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.485 1.115 . . . . 73.31 110.298 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 13.2 tm0? -46.25 -56.4 5.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.501 1.125 . . . . 61.34 110.299 180.0 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -40.63 133.73 1.94 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.499 1.125 . . . . 70.34 109.324 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 5.9 t -103.19 -29.55 11.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.526 1.142 . . . . 72.11 108.322 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 29.4 p -91.42 34.61 0.95 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 73.24 110.005 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . 0.563 ' CD2' ' HG3' ' A' ' 812' ' ' LYS . 5.5 t-160 -114.18 101.85 9.59 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 72.14 109.593 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 5.0 p-10 -103.88 132.27 50.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 71.15 109.273 -179.96 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.599 ' CH2' ' HA ' ' A' ' 817' ' ' ALA . 22.5 m0 -90.71 -55.76 3.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 72.22 108.013 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -158.6 -135.36 1.86 Allowed Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.443 1.089 . . . . 70.54 111.032 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.583 HG21 ' HD2' ' A' ' 858' ' ' LYS . 1.2 pp -143.73 173.72 5.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.523 0.778 . . . . 60.01 109.32 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.459 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -114.29 112.93 23.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.544 1.152 . . . . 74.45 109.633 179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.493 ' CG1' HD13 ' A' ' 875' ' ' ILE . 1.4 m -120.25 -175.81 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 74.21 109.27 -179.953 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 18.1 tttp -144.38 144.77 31.58 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.487 1.117 . . . . 72.41 109.259 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.526 ' CD2' HG22 ' A' ' 881' ' ' THR . 4.4 t80 -145.21 163.02 35.71 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.563 1.165 . . . . 74.42 110.988 179.995 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . 0.426 ' C ' ' O ' ' A' ' 879' ' ' TYR . 70.6 mmtt -37.76 -66.56 0.24 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.564 1.165 . . . . 73.22 109.307 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . 0.603 HG23 ' H ' ' A' ' 882' ' ' PHE . 0.1 OUTLIER -37.99 -78.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.495 1.122 . . . . 64.23 110.387 179.998 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . 0.603 ' H ' HG23 ' A' ' 881' ' ' THR . 24.6 m-85 -151.3 173.95 13.88 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.462 1.101 . . . . 74.22 111.038 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -98.13 99.4 10.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.456 1.098 . . . . 75.45 110.336 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.545 HG23 ' CE ' ' A' ' 923' ' ' MET . 1.3 pp -137.61 161.01 62.83 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 65.22 109.33 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . 0.401 ' CB ' ' O ' ' A' ' 875' ' ' ILE . 18.3 Cg_endo -74.99 165.43 31.35 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.444 1.76 . . . . 64.52 110.998 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 1.197 HG22 ' CE1' ' A' ' 830' ' ' HIS . 88.0 t -125.66 147.79 30.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.454 1.096 . . . . 71.2 109.297 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.548 HG21 ' CE2' ' A' ' 892' ' ' PHE . 10.8 mt -133.54 161.82 40.61 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.435 0 O-C-N 124.459 1.099 . . . . 72.12 109.291 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . . . . . . . . . 25.8 mttm -98.75 172.36 7.51 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.536 1.148 . . . . 72.45 109.29 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.561 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 2.2 tp -74.89 -44.79 44.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.503 1.127 . . . . 72.24 109.244 -179.969 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -86.46 8.71 20.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.527 1.142 . . . . 74.12 110.32 -179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . 0.496 ' HB3' HG22 ' A' ' 887' ' ' ILE . 11.7 t -70.95 -37.54 72.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.443 1.089 . . . . 65.21 109.996 179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . 0.548 ' CE2' HG21 ' A' ' 887' ' ' ILE . 1.3 p90 -140.45 162.14 36.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.459 1.099 . . . . 64.33 110.987 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.468 HG11 ' NZ ' ' A' ' 814' ' ' LYS . 1.5 m -95.14 167.14 1.7 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.51 1.131 . . . . 74.23 109.3 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.741 HG23 ' HG ' ' A' ' 808' ' ' LEU . 0.9 OUTLIER -124.32 113.44 36.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.477 1.11 . . . . 71.1 109.324 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 6.5 tt0 -116.82 122.17 43.62 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 73.43 110.305 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.462 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -71.07 141.69 50.86 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.524 1.14 . . . . 75.25 109.31 179.984 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.55 -7.28 10.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.515 1.134 . . . . 71.45 109.288 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -94.67 -10.67 31.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.516 1.135 . . . . 62.45 109.256 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . 0.501 ' OG1' HG23 ' A' ' 901' ' ' VAL . 2.0 p -137.23 -47.5 0.58 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.552 1.157 . . . . 75.23 110.43 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 96.34 13.64 47.66 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.543 1.152 . . . . 64.5 111.01 179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . 0.501 HG23 ' OG1' ' A' ' 899' ' ' THR . 17.9 t -84.23 114.82 25.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.508 0.77 . . . . 55.35 109.26 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . 0.516 HE22 ' NZ ' ' A' ' 814' ' ' LYS . 0.8 OUTLIER -94.35 145.92 24.41 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 71.34 110.295 179.973 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.4 m -153.32 144.84 23.29 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.548 1.155 . . . . 73.41 110.389 179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . 0.447 ' O ' HD12 ' A' ' 904' ' ' LEU . 0.4 OUTLIER -118.69 116.14 25.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.476 1.11 . . . . 71.22 109.305 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 5.1 m-30 -63.78 -177.49 0.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 63.3 110.959 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 15.9 m -117.27 -53.76 2.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 74.54 109.992 -179.968 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . 0.402 ' HD3' ' CZ3' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -128.96 158.57 38.47 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 72.31 109.279 -179.973 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . 0.561 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 3.1 m-90 -68.24 -29.93 68.86 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.997 -1.112 . . . . 63.34 107.997 -179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 5.5 pttp -43.5 -29.62 0.48 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.5 1.125 . . . . 75.45 109.293 179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 16.9 t70 -97.28 45.65 1.04 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 75.22 109.299 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . 0.449 ' N ' ' O ' ' A' ' 908' ' ' TRP . 44.0 p90 -77.46 134.64 38.31 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.543 1.152 . . . . 70.04 111.01 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 36.0 m-70 -111.39 14.75 21.53 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 74.31 109.564 -179.972 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -106.51 -172.87 2.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 72.35 110.999 -179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . 0.413 ' O ' ' CG2' ' A' ' 825' ' ' VAL . 8.8 pt-20 -139.26 160.58 39.47 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.118 . . . . 65.15 110.286 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . 0.541 ' HA ' HG23 ' A' ' 825' ' ' VAL . 0.1 OUTLIER -70.03 125.95 28.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 54.32 109.291 -179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.503 HG23 ' HD2' ' A' ' 917' ' ' PRO . 24.8 mt -135.2 140.22 34.01 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 73.44 109.313 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.503 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -74.95 125.98 9.7 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.453 1.765 . . . . 72.21 110.995 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 0.453 ' CZ ' HG21 ' A' ' 884' ' ' ILE . 3.8 t80 -62.27 120.38 10.87 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 75.4 110.969 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 -95.92 128.85 35.89 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 73.53 109.279 179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . 0.561 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.0 Cg_endo -75.02 -17.65 19.33 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.504 1.791 . . . . 53.43 110.96 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.52 -23.57 66.91 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.465 1.103 . . . . 72.25 109.268 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . 0.727 ' HB2' HD22 ' A' ' 834' ' ' LEU . 2.0 mt-10 -89.87 -24.69 21.31 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.533 1.145 . . . . 64.25 110.296 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . 0.545 ' CE ' HG23 ' A' ' 884' ' ' ILE . 23.6 mtp -64.37 -43.21 95.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.102 . . . . 71.42 110.969 -179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 3.0 m -161.1 167.11 26.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.462 1.101 . . . . 71.32 110.014 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . 0.477 ' HA ' ' CE ' ' A' ' 925' ' ' LYS . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.464 1.103 . . . . 74.34 109.27 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 20.5 m-20 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 109.308 -0.627 . . . . 75.34 109.308 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 50.5 m -111.21 149.2 31.32 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.478 1.111 . . . . 55.11 109.984 -179.992 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 91.7 mm-40 -108.94 13.41 24.77 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 62.45 110.276 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 8.0 pt-20 -56.5 167.7 0.67 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 64.34 110.29 179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 9.7 mmtp -134.93 155.53 79.17 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 75.44 109.337 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 159.23 41.64 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.501 1.79 . . . . 63.01 110.983 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -115.45 155.76 46.74 Favored Pre-proline 0 C--N 1.325 -0.473 0 O-C-N 124.496 1.122 . . . . 72.2 109.319 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 139.39 24.12 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.498 1.788 . . . . 75.01 110.99 -179.95 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . . . . . . . . . 0.2 OUTLIER -121.97 136.98 26.72 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 71.02 109.301 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -89.34 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.513 1.796 . . . . 54.24 111.003 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . 0.415 ' O ' ' CE ' ' A' ' 803' ' ' LYS . 0.3 OUTLIER -171.56 171.69 5.31 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.498 1.124 . . . . 62.45 109.295 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . 0.415 ' CE ' ' O ' ' A' ' 802' ' ' ASP . 3.9 mtmt -178.11 161.41 1.49 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.482 1.114 . . . . 73.43 109.298 179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 1.4 pm0 -125.96 3.37 7.3 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.457 1.098 . . . . 75.41 110.302 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.514 ' ND2' ' HB2' ' A' ' 821' ' ' ALA . 2.0 t-20 -122.56 146.88 47.01 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 64.51 109.31 179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.825 ' HD2' HG12 ' A' ' 894' ' ' VAL . 17.0 ttpt -125.44 150.73 47.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.535 1.147 . . . . 64.52 109.301 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.42 ' O ' ' N ' ' A' ' 895' ' ' GLU . 25.3 ttpt -96.78 157.82 15.72 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 73.01 109.284 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.451 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.0 mp -129.75 143.17 50.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 70.21 109.324 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 7.8 mp -124.12 171.31 9.9 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.46 1.1 . . . . 54.25 109.28 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.452 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.8 t -104.48 114.64 29.0 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.458 1.099 . . . . 72.42 108.298 -179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . 0.447 ' HG3' HD22 ' A' ' 904' ' ' LEU . 0.1 OUTLIER -49.9 -22.23 1.44 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.475 1.109 . . . . 75.15 110.293 -179.962 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.549 ' HE2' ' CD2' ' A' ' 871' ' ' HIS . 26.4 mmmt -47.32 -77.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.449 1.093 . . . . 53.2 109.294 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 9.0 p -118.07 22.96 11.92 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 73.43 108.288 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.452 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.9 mmmm 47.44 70.18 0.44 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.516 1.135 . . . . 72.44 109.322 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -137.08 147.85 46.35 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.508 1.13 . . . . 54.14 109.307 179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.626 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.7 tm? -40.31 137.04 1.12 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 64.42 109.275 179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.576 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -126.35 -46.69 1.62 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 53.13 109.309 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . 0.405 ' HB2' HG11 ' A' ' 833' ' ' VAL . 3.7 p -172.3 -173.16 1.03 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.154 . . . . 62.44 108.317 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 84.4 m-85 -131.24 147.86 52.64 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.526 1.141 . . . . 73.32 110.991 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.572 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -65.01 -21.92 66.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 71.3 110.397 179.998 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . 0.514 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -71.57 -6.24 39.32 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.461 1.101 . . . . 72.22 109.245 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . 0.629 ' HA ' HH21 ' A' ' 824' ' ' ARG . 0.7 OUTLIER -130.77 9.03 4.93 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.533 1.146 . . . . 44.24 109.294 179.982 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 0.944 HG23 ' CG2' ' A' ' 833' ' ' VAL . 0.9 OUTLIER -97.72 123.09 49.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.46 1.1 . . . . 74.41 109.303 -179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . 0.966 ' NH1' HD13 ' A' ' 834' ' ' LEU . 4.5 mtm180 -136.54 125.62 24.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.452 1.095 . . . . 73.44 110.297 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.625 HG12 ' O ' ' A' ' 830' ' ' HIS . 3.1 m -95.6 153.73 3.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 62.22 109.33 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.845 HG21 ' CE1' ' A' ' 879' ' ' TYR . 6.4 mt -97.47 85.89 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.425 1.078 . . . . 41.45 109.261 -179.963 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 18.4 mm-40 65.77 25.64 11.36 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 75.34 110.304 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . 0.463 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 18.1 mt-10 63.58 40.55 7.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 73.32 110.31 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 60.5 m -112.39 -37.56 4.94 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 61.34 108.312 179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 0.689 ' HB3' HG13 ' A' ' 886' ' ' VAL . 1.0 OUTLIER -138.14 160.34 39.68 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 74.44 109.611 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . 0.577 ' HA ' HG12 ' A' ' 825' ' ' VAL . 7.4 m-85 -114.31 103.94 11.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.451 1.094 . . . . 71.3 111.029 179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . 0.833 HG23 ' O ' ' A' ' 885' ' ' PRO . 2.9 m -121.1 161.25 22.08 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 62.23 110.39 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 0.944 ' CG2' HG23 ' A' ' 823' ' ' VAL . 74.7 t -135.44 144.47 33.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 73.44 109.313 -179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.966 HD13 ' NH1' ' A' ' 824' ' ' ARG . 3.8 mp -107.93 168.42 9.29 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.135 . . . . 64.22 109.267 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 106.73 128.98 6.13 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.516 1.135 . . . . 75.5 111.041 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -58.45 -27.66 64.59 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 0.746 . . . . 63.43 109.317 -179.97 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -55.91 -39.82 72.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.507 1.13 . . . . 74.31 109.277 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 14.2 t80 -85.95 -14.36 44.91 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.516 1.135 . . . . 71.11 110.995 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 22.5 mtmt -70.15 -33.03 71.28 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.493 1.121 . . . . 74.41 109.315 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -87.69 -7.88 56.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.458 1.099 . . . . 75.03 110.321 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 3.2 t -78.98 -29.45 43.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 75.2 108.336 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.468 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 1.1 p90 -118.12 -169.96 1.79 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.498 1.124 . . . . 75.34 111.034 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.52 HG22 ' O ' ' A' ' 863' ' ' PHE . 8.0 m -146.38 158.23 11.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 45.32 109.307 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 7.2 p -124.45 114.18 19.13 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 75.23 110.002 179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . 0.7 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 0.5 OUTLIER -94.32 116.36 66.32 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 72.44 110.249 -179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 67.33 5.94 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.454 1.765 . . . . 72.22 111.022 179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . . . . . . . . . 32.6 t-80 -134.41 90.94 23.28 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.523 1.139 . . . . 71.35 109.571 -179.962 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.06 168.28 25.13 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.543 1.812 . . . . 72.44 110.98 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 8.6 ptmt -113.32 163.41 18.34 Favored Pre-proline 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 71.42 109.301 -179.963 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.94 159.03 42.06 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.46 1.768 . . . . 63.34 111.007 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -43.98 119.98 1.93 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.509 1.131 . . . . 74.25 109.317 179.927 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 13.7 tm0? -140.13 155.91 46.78 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 74.53 110.288 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 5.7 t80 -85.65 111.33 19.98 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.456 1.097 . . . . 74.25 110.976 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 1.9 t -164.22 173.59 12.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 74.41 110.007 179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 47.1 t -71.36 -68.5 0.44 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.466 1.104 . . . . 44.33 109.998 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . 0.582 ' CE2' ' NE2' ' A' ' 830' ' ' HIS . 6.5 m-30 -87.05 178.13 7.01 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.487 1.117 . . . . 71.03 111.021 179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -128.75 109.83 11.65 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.491 1.119 . . . . 74.12 110.281 -179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . 0.554 ' HD2' HG21 ' A' ' 875' ' ' ILE . 5.9 mtmm -96.5 112.7 24.34 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 74.3 109.332 -180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 40.7 mtp180 -104.91 13.29 31.33 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 65.0 110.311 179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . 0.7 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -173.01 148.21 1.71 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 54.34 109.304 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -106.41 134.46 49.51 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.513 1.133 . . . . 65.32 109.248 -179.933 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.521 HG21 ' HB3' ' A' ' 885' ' ' PRO . 1.1 pp -105.56 149.39 9.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 72.25 109.289 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . 0.57 ' CE1' ' HG3' ' A' ' 845' ' ' ARG . 32.9 m-85 -145.51 177.61 8.73 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 74.32 111.032 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . 0.541 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 8.3 t -73.73 143.76 45.99 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.567 1.167 . . . . 62.55 108.315 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . 0.449 ' HB2' ' O ' ' A' ' 842' ' ' PHE . . . -87.63 -20.91 25.69 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.453 1.096 . . . . 62.15 109.315 -179.994 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 3.5 mmp_? -60.54 -177.97 0.08 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 34.42 110.309 179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 21.8 mp0 -44.43 -28.3 0.54 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.476 1.11 . . . . 61.22 110.313 179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . 0.545 ' HB3' ' CD2' ' A' ' 871' ' ' HIS . 33.5 m-80 -82.65 116.67 22.14 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.525 1.141 . . . . 73.13 109.353 179.959 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 8.7 p -111.28 -46.87 3.25 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.527 1.142 . . . . 64.04 108.31 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 2.1 t -63.63 -13.42 42.2 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 44.01 109.981 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . 0.549 ' CD2' ' HE2' ' A' ' 812' ' ' LYS . 5.8 m-70 -84.88 113.57 21.47 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 74.11 109.545 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 2.0 p-10 -96.61 134.5 39.76 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.545 1.153 . . . . 74.45 109.296 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.541 ' CZ2' ' SG ' ' A' ' 864' ' ' CYS . 36.6 m0 -88.62 -42.25 12.13 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.968 -1.123 . . . . 74.54 107.968 -179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -161.44 -137.34 2.18 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.489 1.118 . . . . 75.12 111.035 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.554 HG21 ' HD2' ' A' ' 858' ' ' LYS . 1.4 pp -140.07 171.98 12.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.443 0.731 . . . . 74.14 109.329 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.47 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.6 t60 -109.39 117.55 34.32 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 71.34 109.621 179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.535 ' CG1' HD13 ' A' ' 875' ' ' ILE . 1.2 m -142.84 173.48 6.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.47 1.106 . . . . 70.51 109.315 179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 14.7 tttt -119.74 135.93 54.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 75.2 109.323 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.845 ' CE1' HG21 ' A' ' 826' ' ' ILE . 28.7 t80 -150.69 146.34 26.4 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.465 1.103 . . . . 73.04 111.0 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . 0.556 ' HG2' ' CD1' ' A' ' 879' ' ' TYR . 64.4 mmtt 53.65 46.74 25.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 74.05 109.29 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . 0.652 HG23 ' O ' ' A' ' 881' ' ' THR . 0.6 OUTLIER 50.89 22.4 1.16 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.426 1.079 . . . . 71.03 110.388 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . 0.547 ' CG ' ' O ' ' A' ' 880' ' ' LYS . 15.6 m-85 -122.1 144.54 48.86 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.546 1.154 . . . . 54.05 111.006 179.952 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . 0.536 ' O ' HG23 ' A' ' 884' ' ' ILE . 7.2 tp10 -106.07 108.95 20.72 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.488 1.118 . . . . 74.52 110.305 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.643 ' HB ' HG21 ' A' ' 832' ' ' THR . 1.3 pp -159.06 152.23 18.59 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.466 1.104 . . . . 71.13 109.303 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . 0.833 ' O ' HG23 ' A' ' 832' ' ' THR . 18.3 Cg_endo -75.0 147.66 34.21 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.526 1.803 . . . . 71.32 110.991 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 0.863 ' O ' HD13 ' A' ' 887' ' ' ILE . 5.9 t -100.54 141.95 16.5 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.473 1.108 . . . . 71.2 109.324 179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.863 HD13 ' O ' ' A' ' 886' ' ' VAL . 2.6 mm -133.97 -179.22 3.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 75.23 109.267 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.709 ' H ' HG22 ' A' ' 887' ' ' ILE . 19.2 pttt -126.46 -172.77 2.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.498 1.124 . . . . 75.12 109.291 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.444 HG21 ' C ' ' A' ' 907' ' ' LYS . 1.2 tt -85.05 -36.46 11.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 74.44 109.294 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 12.5 pt-20 -90.55 34.74 0.88 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.476 1.11 . . . . 73.53 110.304 -179.988 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . 0.462 ' CB ' HG22 ' A' ' 887' ' ' ILE . 0.9 OUTLIER -104.05 -33.0 8.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 73.22 109.991 179.996 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -146.49 165.03 30.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.497 1.123 . . . . 73.21 111.001 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.531 HG12 HD23 ' A' ' 904' ' ' LEU . 1.0 OUTLIER -95.09 165.23 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 73.11 109.324 179.976 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.825 HG12 ' HD2' ' A' ' 806' ' ' LYS . 0.9 OUTLIER -121.12 108.23 22.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.528 1.143 . . . . 51.41 109.287 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . 0.453 ' CG ' ' HB3' ' A' ' 902' ' ' GLN . 23.7 tt0 -111.12 119.59 39.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 1.114 . . . . 64.4 110.27 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.456 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -74.25 140.73 45.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.546 1.154 . . . . 61.31 109.299 179.959 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.08 -5.2 10.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 70.41 109.256 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -95.75 -20.29 18.99 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.458 1.099 . . . . 34.31 109.302 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . 0.621 ' OG1' HG23 ' A' ' 901' ' ' VAL . 2.2 p -126.41 -44.61 1.7 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.135 . . . . 72.21 110.393 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.456 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 93.0 16.27 48.48 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.501 1.126 . . . . 64.21 111.003 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . 0.621 HG23 ' OG1' ' A' ' 899' ' ' THR . 5.4 t -89.73 116.85 31.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.517 0.775 . . . . 73.53 109.333 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . 0.453 ' HB3' ' CG ' ' A' ' 895' ' ' GLU . 0.7 OUTLIER -101.48 148.18 25.5 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 61.44 110.27 -179.967 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . 0.417 ' O ' ' HA ' ' A' ' 893' ' ' VAL . 17.3 m -153.82 159.88 42.01 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.496 1.122 . . . . 73.54 110.412 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . 0.531 HD23 HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -132.02 112.07 12.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.489 1.118 . . . . 73.4 109.294 179.994 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . 0.44 ' HE2' HG21 ' A' ' 894' ' ' VAL . 60.3 m-85 -69.19 175.65 3.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 63.11 111.02 -179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 1.6 p -110.79 -58.62 2.07 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.114 . . . . 74.03 109.982 -179.999 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . 0.444 ' C ' HG21 ' A' ' 889' ' ' ILE . 0.0 OUTLIER -113.15 169.25 9.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 62.24 109.285 -179.942 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . 0.577 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 3.3 m-90 -68.07 -10.24 52.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 1.127 . . . . 74.25 108.003 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . 0.422 ' N ' ' HD2' ' A' ' 909' ' ' LYS . 7.3 mmmm -75.7 -37.67 59.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.122 . . . . 64.22 109.323 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 1.3 m-20 -75.66 -2.8 31.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 53.24 109.362 179.942 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . 0.577 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -63.48 155.49 29.06 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 60.23 110.96 -179.985 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 8.1 m-70 -133.0 13.02 4.31 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.459 1.099 . . . . 64.2 109.623 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . 0.433 ' HD2' ' HH ' ' A' ' 831' ' ' TYR . 91.5 m-85 -80.88 -172.08 3.51 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.542 1.151 . . . . 70.31 110.998 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -139.35 157.69 45.44 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.509 1.13 . . . . 64.23 110.343 -179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . 0.463 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 0.4 OUTLIER -75.05 125.52 29.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 72.12 109.325 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.531 HG23 ' HD2' ' A' ' 917' ' ' PRO . 25.7 mt -134.04 140.51 36.46 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 74.21 109.316 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.531 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.01 124.73 8.84 Favored 'Trans proline' 0 C--N 1.36 1.17 0 O-C-N 124.498 1.788 . . . . 62.24 110.976 -179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 0.569 ' CE1' HD21 ' A' ' 834' ' ' LEU . 6.2 t80 -79.46 95.46 5.8 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.13 . . . . 71.32 110.98 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -75.75 136.67 70.41 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.525 1.14 . . . . 73.44 109.3 179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . 0.501 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.02 -11.58 21.45 Favored 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.473 1.775 . . . . 71.32 110.977 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -74.52 -27.22 60.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 51.53 109.315 179.951 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . 0.813 ' HB2' HD22 ' A' ' 834' ' ' LEU . 1.5 mt-10 -79.89 -52.43 7.89 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.429 1.081 . . . . 75.42 110.302 -179.998 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . 0.489 ' HA ' HD23 ' A' ' 834' ' ' LEU . 18.7 ttm -38.36 -52.87 1.53 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 62.12 111.045 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.0 m -159.59 162.18 35.27 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.523 1.139 . . . . 70.35 109.99 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 2.4 tppp? . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 70.45 109.248 -179.969 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 1.3 p30 . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.253 -0.647 . . . . 71.22 109.253 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -59.08 138.62 57.47 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 73.11 110.016 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 17.8 tm0? -99.58 -16.06 18.39 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.499 1.124 . . . . 62.43 110.289 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 21.8 pt-20 -87.75 158.56 18.75 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 61.02 110.29 179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 1.5 mmmp? -118.88 159.5 44.33 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.476 1.11 . . . . 53.21 109.286 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.98 178.37 7.35 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.512 1.796 . . . . 51.35 111.027 179.964 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 15.3 pttp -113.29 155.42 44.58 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.484 1.115 . . . . 63.1 109.296 179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.97 138.46 23.14 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.549 1.815 . . . . 74.55 110.986 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.706 HG13 ' HD2' ' A' ' 801' ' ' PRO . 77.8 t -135.44 142.93 43.14 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.477 1.111 . . . . 31.31 109.301 179.971 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . 0.706 ' HD2' HG13 ' A' ' 800' ' ' VAL . 18.4 Cg_endo -75.01 -81.9 0.0 OUTLIER 'Trans proline' 0 C--N 1.359 1.126 0 O-C-N 124.509 1.794 . . . . 74.52 110.986 -179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -162.29 172.07 16.26 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 71.25 109.293 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 1.4 mtmm -179.15 152.95 0.58 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.547 1.155 . . . . 74.22 109.278 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . 0.406 ' CG ' ' N ' ' A' ' 805' ' ' ASN . 17.4 pt-20 -128.11 -53.09 1.3 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.479 1.112 . . . . 74.35 110.315 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.762 ' ND2' ' HB2' ' A' ' 821' ' ' ALA . 2.3 t-20 -123.94 147.5 47.67 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 74.24 109.28 -179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.765 ' HD2' HG12 ' A' ' 894' ' ' VAL . 12.6 ttpt -133.56 152.82 51.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.105 . . . . 72.23 109.274 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.666 ' HG3' HD23 ' A' ' 816' ' ' LEU . 28.4 ttpt -97.12 160.64 14.22 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 72.22 109.276 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.825 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.4 mp -127.72 149.67 50.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.453 1.095 . . . . 64.53 109.323 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . 0.447 HD23 ' C ' ' A' ' 814' ' ' LYS . 5.6 mp -126.74 166.64 17.02 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.111 . . . . 73.23 109.262 -179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.5 OUTLIER -104.09 109.9 21.87 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.503 1.127 . . . . 74.34 108.324 179.987 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . 0.48 ' HG3' HD22 ' A' ' 904' ' ' LEU . 0.0 OUTLIER -44.41 -26.06 0.31 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.43 1.081 . . . . 71.41 110.26 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.526 ' HZ2' ' CD2' ' A' ' 871' ' ' HIS . 0.4 OUTLIER -44.11 -78.54 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.471 1.107 . . . . 75.0 109.305 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 44.4 t -115.27 20.54 14.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 50.51 108.28 -179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.447 ' C ' HD23 ' A' ' 809' ' ' LEU . 5.5 mmmm 48.68 66.14 1.16 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 75.11 109.29 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -134.43 146.3 49.69 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.548 1.155 . . . . 74.31 109.289 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.672 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.3 tm? -40.32 137.92 0.98 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 63.13 109.282 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.598 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -124.75 -44.54 1.95 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.508 1.13 . . . . 74.14 109.294 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 6.2 p -172.7 -172.68 0.91 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 71.0 108.28 -179.933 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . 0.774 ' O ' HG23 ' A' ' 823' ' ' VAL . 97.4 m-85 -129.77 144.61 51.38 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 74.34 110.999 179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.581 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -65.22 -22.72 66.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.455 1.097 . . . . 53.25 110.379 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . 0.762 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -60.75 -16.81 44.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 72.44 109.257 -179.96 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . 0.412 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 29.2 m-20 -111.1 -29.37 7.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 75.31 109.293 179.969 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 1.086 HG22 ' CG1' ' A' ' 833' ' ' VAL . 11.6 t -72.81 108.85 4.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 61.54 109.267 -179.947 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -125.64 128.87 48.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.545 1.153 . . . . 73.31 110.296 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.411 ' H ' HG22 ' A' ' 825' ' ' VAL . 5.2 m -75.92 140.46 17.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.551 1.157 . . . . 54.33 109.282 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.693 HG22 ' O ' ' A' ' 826' ' ' ILE . 2.8 mt -82.42 82.96 1.61 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 60.33 109.318 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 10.7 mt-10 55.95 26.75 10.21 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.142 . . . . 73.41 110.277 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . 0.42 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 29.1 mt-10 75.27 50.66 0.08 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.508 1.13 . . . . 74.51 110.334 179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 28.1 t -116.99 -42.62 2.92 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.502 1.126 . . . . 42.34 108.307 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 0.762 ' HB3' HG13 ' A' ' 886' ' ' VAL . 0.2 OUTLIER -166.88 164.28 16.28 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.54 1.15 . . . . 63.45 109.595 -179.96 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . 0.462 ' C ' ' CG2' ' A' ' 832' ' ' THR . 12.8 m-85 -93.77 124.96 38.11 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 74.15 110.993 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . 0.462 ' CG2' ' C ' ' A' ' 831' ' ' TYR . 7.2 p -151.32 136.76 17.73 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 63.32 110.415 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 1.086 ' CG1' HG22 ' A' ' 823' ' ' VAL . 0.8 OUTLIER -103.63 172.55 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.487 1.117 . . . . 60.04 109.302 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.736 HD13 ' HB2' ' A' ' 922' ' ' GLU . 1.8 mt -122.68 -178.44 3.92 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 61.32 109.329 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . 0.592 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 79.36 134.23 1.04 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.5 1.125 . . . . 64.24 110.969 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . 0.408 ' CB ' ' HE3' ' A' ' 839' ' ' LYS . 2.1 m-20 -71.3 -11.96 61.19 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.533 0.784 . . . . 73.14 109.284 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -48.45 -39.76 23.94 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 72.34 109.31 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . 0.595 ' CD1' ' C ' ' A' ' 838' ' ' PHE . 0.8 OUTLIER -86.46 -23.81 25.85 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.467 1.104 . . . . 65.52 110.967 -179.995 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . 0.595 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 3.8 mtmp? -61.58 -17.86 56.85 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.485 1.116 . . . . 73.21 109.316 -179.942 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.6 pt-20 -100.59 -7.77 23.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.491 1.12 . . . . 54.43 110.282 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . 0.431 ' O ' ' HB3' ' A' ' 865' ' ' ALA . 5.6 m -93.18 -15.75 25.61 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 61.54 108.312 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.595 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.3 OUTLIER -122.92 -170.37 2.09 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.459 1.1 . . . . 75.21 111.023 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.498 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 2.8 m -147.43 166.02 5.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 65.23 109.295 179.95 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.9 p -144.21 138.71 28.25 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.535 1.147 . . . . 73.34 109.964 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 14.9 mmm-85 -121.43 125.96 26.67 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.437 1.086 . . . . 73.55 110.305 179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 113.98 3.92 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.488 1.783 . . . . 71.04 110.986 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . 0.541 ' CG ' ' O ' ' A' ' 847' ' ' HIS . 13.5 p80 -175.41 91.34 0.29 Allowed Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 73.13 109.593 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.02 166.95 28.1 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.492 1.785 . . . . 74.22 110.975 -179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . 0.468 ' CG ' ' HD2' ' A' ' 850' ' ' PRO . 24.0 ttmt -127.58 142.15 43.2 Favored Pre-proline 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.149 . . . . 74.12 109.299 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . 0.468 ' HD2' ' CG ' ' A' ' 849' ' ' LYS . 18.4 Cg_endo -74.96 -45.3 0.29 Allowed 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.454 1.765 . . . . 72.31 111.005 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 22.0 mtmm -60.74 128.75 38.11 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 75.52 109.255 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 11.8 tp60 -135.24 129.91 34.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.438 1.086 . . . . 50.33 110.304 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . 0.413 ' O ' ' N ' ' A' ' 855' ' ' SER . 19.1 m-85 -140.62 -177.29 4.98 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 63.21 111.022 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 1.4 m -44.01 97.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 73.12 109.976 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . 0.413 ' N ' ' O ' ' A' ' 853' ' ' PHE . 56.8 p -176.24 -177.07 0.84 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.103 . . . . 74.44 109.986 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -85.71 -174.95 5.41 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.458 1.099 . . . . 72.13 111.01 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 10.4 mt-10 -90.04 104.18 16.77 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.47 1.106 . . . . 61.42 110.312 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . 0.601 ' HB3' HG12 ' A' ' 877' ' ' VAL . 10.0 pttp -111.15 133.25 53.66 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 63.51 109.311 179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 6.9 tpp85 -132.32 14.9 4.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 75.33 110.27 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . 0.571 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -176.49 164.45 2.56 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.486 1.116 . . . . 73.42 109.334 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . 0.486 ' HG3' HG22 ' A' ' 875' ' ' ILE . 3.2 mptt -109.87 170.0 8.35 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.478 1.111 . . . . 64.2 109.331 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.488 HG23 ' N ' ' A' ' 876' ' ' HIS . 0.9 OUTLIER -142.89 145.82 22.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 51.43 109.308 179.993 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . 0.468 ' HB2' ' CG2' ' A' ' 843' ' ' VAL . 19.8 m-85 -145.84 167.94 22.02 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 72.14 110.967 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . 0.554 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 5.8 t -66.94 139.83 57.72 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 64.21 108.282 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . 0.449 ' HB2' ' C ' ' A' ' 842' ' ' PHE . . . -87.15 -15.62 37.84 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.52 1.137 . . . . 54.13 109.302 179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 12.8 mmm180 -57.28 -175.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.473 1.108 . . . . 73.02 110.334 179.957 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 16.7 tp60 -54.19 -24.41 18.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 74.31 110.323 179.948 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 9.6 m120 -96.03 104.72 16.68 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 73.12 109.288 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 1.9 t -107.84 -21.85 12.68 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.486 1.116 . . . . 33.34 108.325 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 9.3 t -68.27 -8.67 41.44 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.485 1.116 . . . . 64.42 109.992 -179.98 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . 0.526 ' CD2' ' HZ2' ' A' ' 812' ' ' LYS . 43.6 t60 -91.78 134.88 34.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.511 1.132 . . . . 72.11 109.586 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . 0.413 ' OD2' ' N ' ' A' ' 872' ' ' ASP . 0.5 OUTLIER -103.93 111.47 24.02 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 74.34 109.266 -179.974 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.554 ' CZ2' ' SG ' ' A' ' 864' ' ' CYS . 13.2 m0 -68.6 -67.24 0.48 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 74.44 108.033 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -146.47 -130.42 2.12 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.5 1.125 . . . . 31.31 111.038 179.988 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.746 HD13 HG13 ' A' ' 877' ' ' VAL . 1.9 pp -147.82 154.69 10.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.496 0.763 . . . . 74.42 109.326 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.571 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.7 t60 -91.35 115.97 28.46 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 74.33 109.629 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.746 HG13 HD13 ' A' ' 875' ' ' ILE . 26.5 m -121.88 155.89 26.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 73.23 109.316 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . 0.466 ' HD2' ' CB ' ' A' ' 883' ' ' GLU . 8.1 tttm -156.01 144.96 20.46 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.488 1.117 . . . . 74.24 109.319 179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.647 ' OH ' HD11 ' A' ' 884' ' ' ILE . 0.5 OUTLIER -145.65 164.61 31.21 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.561 1.163 . . . . 75.42 111.0 -179.984 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . 0.429 ' O ' ' C ' ' A' ' 881' ' ' THR . 2.0 mptm? -39.17 -63.01 0.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 73.13 109.27 -179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . 0.501 ' HB ' ' CE2' ' A' ' 879' ' ' TYR . 1.3 m -36.66 -74.53 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 74.44 110.388 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . 0.463 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 26.1 m-85 -143.58 173.21 11.85 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.471 1.107 . . . . 73.35 110.975 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . 0.505 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 5.9 pt-20 -128.91 109.7 11.47 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.103 . . . . 40.13 110.265 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.676 HD12 ' N ' ' A' ' 884' ' ' ILE . 0.3 OUTLIER -159.35 160.6 28.29 Favored Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.502 1.126 . . . . 74.34 109.303 179.937 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.06 134.81 18.15 Favored 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.528 1.804 . . . . 74.41 110.984 -179.95 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 0.762 HG13 ' HB3' ' A' ' 830' ' ' HIS . 84.7 t -111.83 109.32 28.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.537 1.148 . . . . 74.12 109.295 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.717 HG22 ' H ' ' A' ' 888' ' ' LYS . 1.5 mt -104.84 -176.31 0.51 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.448 1.093 . . . . 71.45 109.326 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.717 ' H ' HG22 ' A' ' 887' ' ' ILE . 8.0 ptpt -106.53 -177.89 3.49 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 64.41 109.255 -179.976 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.514 HG21 ' C ' ' A' ' 907' ' ' LYS . 11.6 tt -87.78 -28.55 5.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.527 1.142 . . . . 75.41 109.279 -179.968 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . 0.436 ' HG3' ' CD ' ' A' ' 888' ' ' LYS . 6.7 pt-20 -90.74 32.94 0.94 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.48 1.112 . . . . 54.31 110.287 180.0 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . 0.422 ' OG ' HG22 ' A' ' 887' ' ' ILE . 1.9 m -102.78 -24.0 13.75 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 63.23 110.001 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.4 p90 -157.94 169.93 23.48 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.492 1.12 . . . . 75.34 111.023 179.991 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.669 HG12 ' HB3' ' A' ' 904' ' ' LEU . 1.2 m -95.89 166.59 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 65.32 109.264 -179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.825 HG13 ' HG ' ' A' ' 808' ' ' LEU . 1.3 t -126.06 110.79 24.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 73.21 109.31 179.946 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . 0.446 ' N ' ' O ' ' A' ' 807' ' ' LYS . 15.4 tt0 -114.2 121.71 44.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 63.41 110.284 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.454 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -69.96 143.55 52.62 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.487 1.117 . . . . 74.3 109.27 179.999 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -87.85 -8.14 10.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.521 1.138 . . . . 52.13 109.301 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -100.75 -14.69 17.95 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.461 1.101 . . . . 61.21 109.303 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 13.4 p -126.45 -47.5 1.58 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.505 1.128 . . . . 72.44 110.388 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.454 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 90.6 13.56 59.51 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.455 1.097 . . . . 74.02 111.016 -179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 20.3 t -84.32 108.33 16.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.486 0.756 . . . . 74.43 109.316 -179.966 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . 0.419 HE21 HG21 ' A' ' 893' ' ' VAL . 11.2 pt20 -91.85 137.0 32.72 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.478 1.111 . . . . 74.05 110.327 -179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 21.6 m -140.32 154.28 46.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.476 1.11 . . . . 64.25 110.41 -179.978 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . 0.669 ' HB3' HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -133.59 113.49 12.48 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.515 1.134 . . . . 61.51 109.274 -179.998 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 90.6 m-85 -82.18 -170.42 2.89 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 72.33 110.964 -179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 77.8 p -122.81 -52.24 1.9 Allowed 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.515 1.134 . . . . 75.24 109.984 179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . 0.514 ' C ' HG21 ' A' ' 889' ' ' ILE . 0.1 OUTLIER -121.5 161.68 21.86 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.568 1.168 . . . . 73.45 109.315 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -71.53 -20.72 62.0 Favored 'General case' 0 C--N 1.325 -0.497 0 N-CA-C 107.955 -1.128 . . . . 73.24 107.955 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . 0.468 ' HG3' ' CG ' ' A' ' 907' ' ' LYS . 5.4 mtpt -48.04 -26.86 1.98 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.111 . . . . 71.31 109.284 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 5.4 t0 -90.7 37.86 0.93 Allowed 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.526 1.141 . . . . 51.55 109.304 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . 0.593 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 23.3 p90 -74.72 132.24 41.49 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.477 1.11 . . . . 74.15 110.991 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 33.6 m80 -125.69 3.43 7.5 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.521 1.138 . . . . 71.41 109.592 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . 0.443 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 0.5 OUTLIER -81.34 -165.61 0.98 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 63.44 110.984 179.967 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 -133.82 149.68 51.4 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.464 1.102 . . . . 72.51 110.309 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . 0.42 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 4.9 ptpp? -64.48 124.06 20.84 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 63.4 109.273 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.65 HG23 ' HD2' ' A' ' 917' ' ' PRO . 36.2 mt -133.08 141.29 40.31 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 72.1 109.316 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.65 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.4 Cg_endo -74.98 141.1 26.29 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.494 1.786 . . . . 74.05 111.007 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 0.687 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 26.3 t80 -85.6 111.8 20.39 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.455 1.097 . . . . 73.41 110.972 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -83.32 125.21 74.83 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.488 1.118 . . . . 70.14 109.26 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . 0.463 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -75.03 -12.05 21.44 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.498 1.789 . . . . 71.42 110.997 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -72.49 -26.3 61.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.445 1.09 . . . . 65.41 109.322 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . 0.736 ' HB2' HD13 ' A' ' 834' ' ' LEU . 0.7 OUTLIER -81.8 -50.95 8.64 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.524 1.14 . . . . 73.23 110.325 179.965 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . . . . . . . . . 25.4 ttm -38.73 -55.57 1.46 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.56 1.162 . . . . 75.31 111.008 -179.992 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 5.0 p -84.18 172.16 12.16 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 55.51 109.933 -179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 28.9 ttmt . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.491 1.12 . . . . 74.51 109.333 -179.997 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.338 -0.616 . . . . 73.41 109.338 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 34.3 t -122.35 164.11 18.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.53 1.143 . . . . 75.43 109.981 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 20.9 tt0 -123.24 27.68 7.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 73.52 110.293 179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 7.6 pt-20 -72.74 135.15 45.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.516 1.135 . . . . 74.0 110.312 179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 12.6 mmtp -123.13 159.4 54.42 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 75.21 109.281 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 179.87 5.66 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.511 1.795 . . . . 65.24 110.976 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 3.3 ptpt -103.26 158.31 32.05 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.45 1.093 . . . . 75.04 109.316 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.03 -178.48 4.2 Favored 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.498 1.788 . . . . 70.24 110.972 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.689 HG23 ' HD2' ' A' ' 801' ' ' PRO . 2.5 p -85.66 142.86 37.51 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.493 1.121 . . . . 42.21 109.327 179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . 0.689 ' HD2' HG23 ' A' ' 800' ' ' VAL . 18.4 Cg_endo -74.97 -74.66 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.457 1.767 . . . . 73.24 110.994 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -155.76 -174.25 4.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.14 . . . . 71.44 109.255 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . 0.456 ' CE ' ' HB3' ' A' ' 898' ' ' ALA . 1.4 mtpp 173.44 -178.7 0.08 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.535 1.147 . . . . 64.42 109.304 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 2.9 pt-20 -110.9 -50.43 2.95 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.478 1.112 . . . . 72.13 110.317 179.966 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.461 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.7 t-20 -123.9 148.65 46.66 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 50.45 109.27 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.825 ' HD2' HG12 ' A' ' 894' ' ' VAL . 15.2 ttpt -141.81 152.83 44.07 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.508 1.13 . . . . 75.24 109.289 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.542 ' HG3' HD23 ' A' ' 816' ' ' LEU . 18.7 ttpt -96.56 149.46 21.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.502 1.126 . . . . 40.04 109.309 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.67 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.5 mp -123.86 143.11 50.55 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 74.23 109.279 -179.989 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . . . . . . . . . 6.5 mp -121.61 170.67 9.48 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.094 . . . . 72.02 109.292 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.455 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.8 t -104.66 112.69 25.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 55.23 108.302 179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . 0.546 ' HB2' HD23 ' A' ' 904' ' ' LEU . 0.1 OUTLIER -48.22 -23.35 0.85 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 73.03 110.313 -179.975 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.526 ' HG3' ' CE1' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -45.78 -77.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.526 1.141 . . . . 75.14 109.352 179.948 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 4.0 t -119.16 22.2 11.95 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 64.3 108.267 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.455 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.3 mmmm 50.03 69.58 0.6 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.114 . . . . 74.13 109.305 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . 0.401 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -136.82 144.6 43.74 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 1.154 . . . . 64.54 109.312 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.719 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.5 tm? -39.88 137.46 0.93 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 61.43 109.345 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.56 ' N ' HD13 ' A' ' 816' ' ' LEU . . . -124.92 -48.9 1.74 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.503 1.127 . . . . 72.25 109.284 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.8 p -167.67 -173.33 2.13 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 41.44 108.288 -179.945 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 81.5 m-85 -131.32 146.87 52.48 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 71.32 110.989 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.741 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -63.79 -23.95 67.57 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 74.24 110.396 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . 0.451 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -76.05 -7.69 55.26 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.426 1.079 . . . . 54.42 109.268 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . 0.4 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 2.1 t0 -122.32 -2.53 9.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.562 1.164 . . . . 70.32 109.299 -179.95 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 0.668 HG23 HG23 ' A' ' 833' ' ' VAL . 0.5 OUTLIER -93.81 126.68 46.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.556 1.16 . . . . 72.01 109.282 -179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . 0.533 HH11 HD13 ' A' ' 834' ' ' LEU . 9.8 mtt180 -142.82 119.93 11.43 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.506 1.129 . . . . 72.15 110.266 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.553 HG21 ' HA ' ' A' ' 828' ' ' GLU . 10.0 p -80.16 156.22 4.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.533 1.146 . . . . 62.44 109.278 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.547 HG21 ' CE2' ' A' ' 879' ' ' TYR . 7.1 mt -103.96 80.33 0.61 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.461 1.101 . . . . 51.42 109.313 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 29.0 mt-10 62.29 47.7 5.23 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.13 . . . . 73.12 110.329 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . 0.553 ' HA ' HG21 ' A' ' 825' ' ' VAL . 9.4 mt-10 49.09 34.77 6.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.114 . . . . 61.15 110.296 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . 0.544 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 61.2 m -102.18 -42.56 6.01 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.493 1.121 . . . . 71.23 108.32 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 0.544 ' CG ' ' O ' ' A' ' 829' ' ' CYS . 17.9 m170 -165.88 137.05 3.74 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.515 1.134 . . . . 54.52 109.585 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . 0.484 ' CD1' ' HB ' ' A' ' 825' ' ' VAL . 23.1 m-85 -85.71 130.67 34.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 65.05 111.021 180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . 0.692 HG21 HD13 ' A' ' 884' ' ' ILE . 7.2 p -130.25 167.05 19.07 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.442 1.089 . . . . 73.33 110.39 -179.991 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 0.668 HG23 HG23 ' A' ' 823' ' ' VAL . 9.1 t -131.88 143.31 40.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.497 1.123 . . . . 71.51 109.285 -179.986 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.726 HD22 ' HB2' ' A' ' 922' ' ' GLU . 3.2 mp -110.72 -179.71 3.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.452 1.095 . . . . 63.53 109.317 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 98.23 113.93 3.31 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.517 1.136 . . . . 54.4 111.016 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 6.5 p-10 -64.7 -15.66 61.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 0.776 . . . . 74.44 109.267 -179.937 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -59.51 -42.07 91.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 72.01 109.282 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . 0.488 ' N ' ' CD1' ' A' ' 838' ' ' PHE . 2.3 m-30 -86.4 -11.8 50.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 75.44 111.0 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . 0.517 ' O ' ' CD1' ' A' ' 842' ' ' PHE . 52.2 mttt -66.02 -29.14 69.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.537 1.148 . . . . 63.1 109.298 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -90.77 -14.05 32.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 75.01 110.33 179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . 0.502 ' O ' ' HB3' ' A' ' 865' ' ' ALA . 35.9 m -73.77 -22.04 59.98 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 24.35 108.291 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.517 ' CD1' ' O ' ' A' ' 839' ' ' LYS . 1.6 p90 -118.16 -169.85 1.77 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.494 1.121 . . . . 65.35 111.015 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.479 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 2.7 m -149.64 164.73 3.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 55.44 109.302 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.4 t -139.72 127.7 22.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.522 1.139 . . . . 21.11 110.015 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 4.7 mmt180 -104.87 154.85 38.32 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.469 1.105 . . . . 75.33 110.27 -180.0 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 150.63 38.38 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.516 1.798 . . . . 74.25 111.013 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . 0.561 ' CD2' ' HD2' ' A' ' 848' ' ' PRO . 3.0 t60 -172.96 148.53 1.68 Allowed Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.46 1.1 . . . . 72.4 109.61 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . 0.561 ' HD2' ' CD2' ' A' ' 847' ' ' HIS . 18.6 Cg_endo -74.98 -164.36 0.23 Allowed 'Trans proline' 0 C--N 1.36 1.153 0 O-C-N 124.565 1.824 . . . . 74.44 111.033 179.94 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . 0.416 ' HA ' ' HD3' ' A' ' 850' ' ' PRO . 18.0 tttt -90.82 138.13 26.5 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.471 1.107 . . . . 52.41 109.298 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . 0.416 ' HD3' ' HA ' ' A' ' 849' ' ' LYS . 18.3 Cg_endo -75.06 -89.64 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.454 1.765 . . . . 74.13 110.991 -179.984 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . 0.426 ' HA ' ' CE ' ' A' ' 851' ' ' LYS . 0.0 OUTLIER -136.42 173.76 11.36 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.521 1.138 . . . . 71.13 109.304 179.979 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 47.9 tp60 -111.69 108.44 17.89 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 75.4 110.261 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 25.6 m-85 -139.52 167.78 21.31 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.537 1.148 . . . . 74.12 111.018 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 23.4 m -54.26 -49.23 70.03 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.115 . . . . 71.1 110.007 179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 3.4 m -61.36 -176.05 0.06 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.527 1.142 . . . . 74.11 110.025 179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 9.4 m-30 -83.6 152.36 24.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.545 1.153 . . . . 71.41 110.98 -179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -128.49 112.35 14.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.462 1.101 . . . . 65.12 110.246 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . 0.712 ' H ' ' HZ3' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -66.65 146.12 54.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.53 1.144 . . . . 71.5 109.297 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 36.9 mtp180 -123.76 18.98 9.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.541 1.15 . . . . 64.11 110.225 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . 0.518 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -168.34 136.77 2.26 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.475 1.109 . . . . 75.33 109.287 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 8.9 mptt -96.67 110.12 22.62 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.506 1.128 . . . . 63.41 109.287 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.507 HD11 ' HB2' ' A' ' 873' ' ' TRP . 1.2 pp -89.49 135.82 25.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 73.05 109.263 -179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 78.5 m-85 -127.99 175.62 8.24 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.486 1.116 . . . . 74.25 111.022 179.935 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 14.0 p -76.25 141.08 41.82 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 70.32 108.328 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . 0.502 ' HB3' ' O ' ' A' ' 841' ' ' CYS . . . -81.02 -15.42 56.21 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.559 1.162 . . . . 65.11 109.336 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 19.1 mmm180 -54.0 -175.28 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 65.11 110.279 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 47.1 mt-30 -59.33 -60.29 4.09 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.511 1.132 . . . . 71.01 110.279 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 6.2 t-20 -46.18 134.77 8.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.122 . . . . 74.22 109.306 -179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 51.2 m -108.25 -20.93 12.98 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.503 1.127 . . . . 74.45 108.299 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 1.9 p -91.3 24.66 2.84 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.496 1.122 . . . . 63.21 109.991 -179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . 0.666 ' CE1' ' CD1' ' A' ' 873' ' ' TRP . 0.1 OUTLIER -121.44 104.36 9.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.497 1.123 . . . . 71.41 109.608 179.952 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -101.67 154.49 18.83 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.537 1.148 . . . . 74.12 109.251 -179.945 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.666 ' CD1' ' CE1' ' A' ' 871' ' ' HIS . 26.6 m0 -99.85 -53.81 3.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.488 1.118 . . . . 72.54 108.016 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -162.09 -137.27 2.16 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.458 1.099 . . . . 63.3 111.023 179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.51 HD13 ' CG1' ' A' ' 877' ' ' VAL . 1.8 pp -142.74 163.41 17.54 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.491 0.759 . . . . 73.51 109.323 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.518 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 2.2 t60 -103.78 117.85 35.33 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 71.35 109.583 -179.952 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.51 ' CG1' HD13 ' A' ' 875' ' ' ILE . 1.2 m -121.2 -175.99 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.117 . . . . 55.33 109.294 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . 0.424 ' N ' HG23 ' A' ' 877' ' ' VAL . 50.5 tttp -137.84 146.81 43.91 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 74.25 109.31 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.547 ' CE2' HG21 ' A' ' 826' ' ' ILE . 5.8 t80 -132.82 149.93 52.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.447 1.092 . . . . 74.12 110.969 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 25.7 mmtm -42.1 -29.7 0.25 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 73.21 109.254 -179.989 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . 0.405 ' N ' ' C ' ' A' ' 879' ' ' TYR . 19.9 m -75.0 -74.96 0.18 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.481 1.113 . . . . 64.43 110.42 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . . . . . . . . . 11.0 m-85 -148.29 173.6 12.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 73.15 111.05 179.947 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . 0.438 ' O ' HG23 ' A' ' 884' ' ' ILE . 6.3 pt-20 -100.7 117.1 34.13 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.486 1.116 . . . . 71.32 110.317 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.809 HG23 ' HE2' ' A' ' 923' ' ' MET . 1.4 pp -155.16 157.03 31.73 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 63.11 109.271 -179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 134.89 18.36 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.539 1.81 . . . . 60.33 111.003 -179.971 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 0.454 HG12 HG22 ' A' ' 877' ' ' VAL . 0.2 OUTLIER -110.16 141.68 24.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.412 1.07 . . . . 74.31 109.278 -179.954 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.7 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.2 mt -125.28 179.76 2.93 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.127 . . . . 74.45 109.31 179.971 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.7 ' H ' HG22 ' A' ' 887' ' ' ILE . 49.8 mtmt -98.69 -176.1 3.26 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 73.01 109.303 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.522 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 3.7 tp -90.22 -35.49 7.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.122 . . . . 72.34 109.335 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 2.0 pp20? -98.83 15.45 25.43 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.47 1.106 . . . . 70.03 110.322 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . 0.516 ' CB ' HG22 ' A' ' 887' ' ' ILE . 2.8 t -75.87 -37.68 58.68 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.123 . . . . 32.05 110.022 -179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.4 p90 -131.04 163.86 26.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 72.12 111.05 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.723 HG12 HD23 ' A' ' 904' ' ' LEU . 1.4 m -95.11 169.29 1.41 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 73.33 109.348 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.825 HG12 ' HD2' ' A' ' 806' ' ' LYS . 0.5 OUTLIER -126.32 105.98 15.14 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.519 1.137 . . . . 72.34 109.339 179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . 0.434 ' N ' ' O ' ' A' ' 807' ' ' LYS . 11.2 tt0 -110.08 118.94 37.74 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 64.14 110.306 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.608 ' OD1' HG21 ' A' ' 800' ' ' VAL . 2.2 m-20 -69.92 142.98 52.85 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.466 1.104 . . . . 72.32 109.317 179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -87.65 -6.45 10.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 53.15 109.301 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . 0.456 ' HB3' ' CE ' ' A' ' 803' ' ' LYS . . . -102.45 -13.36 17.28 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.481 1.113 . . . . 53.41 109.277 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 9.9 p -129.23 -47.95 1.2 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.466 1.104 . . . . 65.45 110.407 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.451 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 90.72 18.23 48.84 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.537 1.148 . . . . 21.0 110.99 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 25.0 t -87.95 109.54 19.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.512 0.772 . . . . 73.51 109.337 179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.8 pt20 -92.1 143.19 26.7 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.521 1.138 . . . . 75.32 110.261 -179.946 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 68.2 m -153.78 152.04 30.26 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.484 1.115 . . . . 71.02 110.375 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . 0.723 HD23 HG12 ' A' ' 893' ' ' VAL . 0.2 OUTLIER -125.64 119.41 27.98 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.479 1.112 . . . . 75.11 109.308 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 10.5 m-30 -74.14 -170.25 0.92 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 74.25 110.991 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 37.6 m -128.36 -44.43 1.4 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.534 1.146 . . . . 75.35 110.051 179.94 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 2.5 tppt? -132.13 155.63 47.82 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.525 1.14 . . . . 75.43 109.304 179.963 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . 0.522 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 1.3 m-90 -64.75 -23.4 67.23 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.979 -1.119 . . . . 73.4 107.979 -179.982 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 16.7 pttp -44.14 -27.4 0.39 Allowed 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.534 1.146 . . . . 74.15 109.279 -179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . 0.415 ' N ' ' C ' ' A' ' 908' ' ' TRP . 46.9 m-20 -97.97 44.54 1.04 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.529 1.143 . . . . 54.13 109.301 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . 0.461 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 50.7 p90 -77.84 130.55 36.79 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.457 1.098 . . . . 61.45 110.954 -179.969 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . 0.455 ' CG ' ' O ' ' A' ' 912' ' ' HIS . 71.7 t60 -116.59 21.18 13.64 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.423 1.077 . . . . 62.34 109.583 179.998 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 23.3 m-85 -123.32 -171.46 2.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.548 1.155 . . . . 73.51 111.011 179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 8.7 pt-20 -132.05 149.26 52.46 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.46 1.1 . . . . 71.23 110.278 -179.977 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . 0.503 ' HA ' HG13 ' A' ' 825' ' ' VAL . 0.7 OUTLIER -65.67 119.68 11.59 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 71.31 109.294 179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.709 HG23 ' HD2' ' A' ' 917' ' ' PRO . 21.5 mt -122.38 142.36 36.91 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.123 . . . . 74.2 109.316 179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.709 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -74.98 115.85 4.41 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.537 1.809 . . . . 64.04 111.001 -179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . . . . . . . . . 5.3 t80 -50.21 116.09 1.71 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.476 1.11 . . . . 64.32 110.965 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -88.08 125.95 62.54 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.471 1.107 . . . . 74.04 109.256 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 -14.68 21.05 Favored 'Trans proline' 0 C--N 1.361 1.198 0 O-C-N 124.448 1.762 . . . . 62.32 110.952 -179.967 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -70.63 -27.2 63.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.478 1.111 . . . . 73.41 109.274 -179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . 0.726 ' HB2' HD22 ' A' ' 834' ' ' LEU . 1.4 mt-10 -96.63 -21.43 17.64 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.467 1.104 . . . . 72.51 110.319 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . 0.809 ' HE2' HG23 ' A' ' 884' ' ' ILE . 2.3 ttt -69.38 -45.14 70.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 74.14 111.006 179.963 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 16.5 m -98.09 172.22 7.75 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 74.12 110.02 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 30.6 ttmt . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.562 1.164 . . . . 70.54 109.279 -179.982 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.314 -0.624 . . . . 41.43 109.314 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 10.7 m -157.55 163.05 38.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.491 1.119 . . . . 40.54 109.977 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -111.68 2.7 17.37 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.538 1.149 . . . . 65.33 110.296 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 5.4 tp10 -62.51 111.22 1.95 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.421 1.075 . . . . 72.31 110.332 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 12.5 mmtm -82.56 154.71 68.72 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.458 1.099 . . . . 71.22 109.297 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 179.91 5.63 Favored 'Trans proline' 0 C--N 1.36 1.141 0 O-C-N 124.482 1.78 . . . . 72.33 110.982 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 1.7 ptmm? -111.73 155.91 42.37 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 73.33 109.346 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 142.82 28.35 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.499 1.789 . . . . 61.55 110.991 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.888 HG22 ' HD2' ' A' ' 801' ' ' PRO . 0.3 OUTLIER -134.07 147.81 65.48 Favored Pre-proline 0 C--N 1.324 -0.5 0 O-C-N 124.533 1.146 . . . . 63.44 109.249 179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . 0.888 ' HD2' HG22 ' A' ' 800' ' ' VAL . 18.3 Cg_endo -75.05 -78.32 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.545 1.813 . . . . 74.34 111.019 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -137.54 -175.16 3.98 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.128 . . . . 71.21 109.314 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . 0.418 ' NZ ' ' HE2' ' A' ' 806' ' ' LYS . 3.2 ptmm? -167.51 174.39 7.91 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 74.53 109.337 -179.963 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 6.6 pt-20 -136.2 -55.88 0.76 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.513 1.133 . . . . 74.32 110.282 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.474 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 1.5 t-20 -125.95 147.79 49.41 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.513 1.133 . . . . 62.41 109.276 179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.775 ' HD2' HG12 ' A' ' 894' ' ' VAL . 9.7 ttpt -134.38 152.64 51.92 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.1 . . . . 73.32 109.322 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.635 ' HD3' HD23 ' A' ' 816' ' ' LEU . 25.9 ttmt -96.83 161.6 13.78 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.453 1.095 . . . . 72.34 109.294 -179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.704 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.1 mp -124.94 158.05 34.53 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.507 1.129 . . . . 64.04 109.244 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . 0.652 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.4 mp -134.33 166.52 22.63 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.515 1.134 . . . . 64.35 109.224 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.45 ' O ' ' N ' ' A' ' 812' ' ' LYS . 3.4 t -104.43 105.73 15.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.527 1.142 . . . . 61.54 108.258 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . 0.605 ' HA ' ' HZ3' ' A' ' 814' ' ' LYS . 67.1 ttt180 -39.12 -29.34 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.452 1.095 . . . . 72.2 110.297 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.45 ' N ' ' O ' ' A' ' 810' ' ' CYS . 0.2 OUTLIER -41.38 -78.11 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.528 1.142 . . . . 72.04 109.322 179.955 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 96.0 m -117.2 19.81 13.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 53.4 108.307 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.667 ' HZ1' HG11 ' A' ' 893' ' ' VAL . 0.0 OUTLIER 50.8 65.25 1.53 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 63.44 109.332 -179.975 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -128.55 146.45 50.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.135 . . . . 72.44 109.237 -179.93 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.726 ' C ' HD13 ' A' ' 816' ' ' LEU . 0.4 OUTLIER -39.88 134.71 1.4 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.521 1.138 . . . . 70.14 109.337 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.595 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -117.36 -48.67 2.6 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 64.0 109.349 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . 0.798 ' SG ' HG11 ' A' ' 833' ' ' VAL . 0.6 OUTLIER -176.13 -167.57 0.22 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 75.2 108.255 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . 0.507 ' CZ ' ' HE2' ' A' ' 807' ' ' LYS . 37.7 m-85 -125.49 153.52 43.45 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.411 1.07 . . . . 64.32 111.039 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.745 HG22 ' H ' ' A' ' 806' ' ' LYS . 5.0 t -75.49 -18.73 59.75 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.541 1.151 . . . . 45.22 110.369 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -77.38 -0.73 26.83 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.508 1.13 . . . . 64.14 109.296 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -125.01 2.11 8.0 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 72.53 109.296 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 0.735 HG12 ' O ' ' A' ' 820' ' ' THR . 2.7 p -87.34 129.95 37.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.522 1.139 . . . . 65.35 109.261 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . 0.497 ' CD ' ' O ' ' A' ' 823' ' ' VAL . 3.5 mmm180 -148.37 118.26 7.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 74.41 110.309 179.941 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.631 HG23 ' HA ' ' A' ' 915' ' ' LYS . 4.1 m -78.85 155.58 4.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 75.52 109.27 -179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.634 HG22 ' O ' ' A' ' 826' ' ' ILE . 4.9 mt -94.82 82.84 1.5 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 72.43 109.272 -179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 41.5 mm-40 52.29 36.07 18.65 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 64.25 110.322 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . 0.46 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 11.3 mt-10 67.09 45.66 1.68 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.506 1.129 . . . . 54.51 110.312 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . 0.593 ' O ' ' CD2' ' A' ' 830' ' ' HIS . 81.6 m -114.09 -39.67 3.87 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.5 1.125 . . . . 64.51 108.331 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 0.593 ' CD2' ' O ' ' A' ' 829' ' ' CYS . 25.7 m170 -157.72 158.42 35.32 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.522 1.139 . . . . 74.14 109.556 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . 0.514 ' HA ' HG12 ' A' ' 825' ' ' VAL . 0.1 OUTLIER -108.34 99.13 8.57 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 70.3 110.989 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . 0.802 HG23 ' O ' ' A' ' 885' ' ' PRO . 2.6 m -114.74 -172.56 2.14 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.472 1.108 . . . . 64.13 110.391 -179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 0.798 HG11 ' SG ' ' A' ' 818' ' ' CYS . 3.5 t -138.86 168.35 19.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.533 1.146 . . . . 63.34 109.282 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.631 HD21 ' CZ ' ' A' ' 918' ' ' PHE . 6.1 mt -128.46 169.18 14.63 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 62.12 109.279 -179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . 0.597 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 95.48 132.89 7.15 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.475 1.109 . . . . 72.44 111.016 -179.969 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 16.0 p-10 -65.31 -11.93 46.64 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 0.759 . . . . 73.1 109.305 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -52.4 -39.38 60.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.492 1.12 . . . . 71.42 109.288 -179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . 0.597 ' CD1' ' C ' ' A' ' 838' ' ' PHE . 0.6 OUTLIER -85.77 -23.78 27.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.513 1.133 . . . . 75.14 111.031 179.967 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 3.9 mtmp? -61.3 -24.39 66.39 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.439 1.087 . . . . 73.41 109.31 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 18.5 pt-20 -100.93 -10.88 20.21 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.469 1.106 . . . . 75.51 110.241 -179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 89.2 m -84.16 -32.55 24.56 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 74.31 108.297 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.549 ' CZ ' ' HG3' ' A' ' 885' ' ' PRO . 0.1 OUTLIER -121.69 -171.46 2.23 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 44.31 110.975 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.755 HG22 ' O ' ' A' ' 863' ' ' PHE . 5.5 m -148.24 163.87 5.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 64.51 109.328 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 7.3 p -137.52 127.65 26.05 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.498 1.124 . . . . 70.15 110.007 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . 0.411 ' O ' ' HA ' ' A' ' 860' ' ' ALA . 5.3 mmm-85 -123.82 148.99 58.24 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.506 1.129 . . . . 72.05 110.293 179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . 0.487 ' O ' ' CB ' ' A' ' 847' ' ' HIS . 18.4 Cg_endo -74.98 -162.43 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.508 1.794 . . . . 74.14 111.033 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . 0.487 ' CB ' ' O ' ' A' ' 846' ' ' PRO . 1.8 m170 87.15 90.32 0.04 OUTLIER Pre-proline 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 72.21 109.608 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 134.56 17.95 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.46 1.768 . . . . 72.45 110.978 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . 0.654 ' H ' ' NZ ' ' A' ' 861' ' ' LYS . 5.4 tppt? -140.96 108.36 6.37 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 72.43 109.301 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 145.51 31.39 Favored 'Trans proline' 0 C--N 1.36 1.137 0 O-C-N 124.54 1.811 . . . . 63.33 110.997 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 13.3 ptmt -120.07 -174.48 2.78 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.494 1.121 . . . . 60.31 109.291 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 96.6 mt-30 -42.96 -75.28 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.523 1.139 . . . . 73.14 110.342 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 52.0 p90 -129.49 151.9 49.62 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 71.43 111.019 179.973 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 3.8 m -174.28 116.6 0.21 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 64.42 110.044 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 49.5 m -53.71 -58.98 5.26 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.475 1.109 . . . . 72.4 110.001 -179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -86.46 -178.68 6.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.524 1.14 . . . . 74.1 110.995 179.997 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -134.11 95.35 3.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.437 1.086 . . . . 74.54 110.31 -179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . 0.555 ' CB ' HG12 ' A' ' 877' ' ' VAL . 0.0 OUTLIER -59.89 156.94 13.36 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.506 1.129 . . . . 73.22 109.333 -179.987 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 31.9 ttp85 -130.89 6.72 4.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.476 1.11 . . . . 71.41 110.315 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . 0.48 ' O ' ' CB ' ' A' ' 876' ' ' HIS . . . -173.83 117.59 0.25 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 71.5 109.314 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . 0.654 ' NZ ' ' H ' ' A' ' 849' ' ' LYS . 12.4 mptt -67.32 165.69 15.86 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.508 1.13 . . . . 62.44 109.288 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.521 HG23 ' C ' ' A' ' 875' ' ' ILE . 1.2 pp -127.11 148.22 31.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 71.01 109.295 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . 0.755 ' O ' HG22 ' A' ' 843' ' ' VAL . 26.7 m-85 -149.12 153.73 38.17 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.446 1.091 . . . . 75.31 111.029 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . 0.458 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 3.4 t -61.88 128.35 35.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 64.25 108.329 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . 0.493 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -68.61 -23.51 64.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.514 1.134 . . . . 64.11 109.241 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 16.9 mmm180 -52.08 -178.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 63.34 110.283 179.987 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 16.5 tm0? -39.75 -44.23 1.53 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.5 1.125 . . . . 72.54 110.332 -179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . 0.406 ' HB3' ' ND1' ' A' ' 871' ' ' HIS . 69.4 m-80 -80.0 102.68 9.4 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 63.35 109.308 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 7.6 m -94.98 -19.19 20.41 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 53.33 108.302 -179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 77.2 p -94.57 25.67 3.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.46 1.1 . . . . 61.35 109.966 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . 0.41 ' O ' ' HA ' ' A' ' 863' ' ' PHE . 7.6 m170 -110.7 97.74 7.08 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.547 1.155 . . . . 72.52 109.578 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . 0.48 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -93.61 129.0 40.04 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.453 1.096 . . . . 71.43 109.297 -179.976 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.565 ' CD1' ' N ' ' A' ' 873' ' ' TRP . 0.0 OUTLIER -120.36 1.66 10.74 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.523 1.139 . . . . 70.41 108.015 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . 0.87 ' HA3' HD12 ' A' ' 887' ' ' ILE . . . -172.15 -156.97 12.96 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.539 1.149 . . . . 32.41 110.991 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.651 HD13 ' CG1' ' A' ' 877' ' ' VAL . 1.8 pp -148.35 176.5 1.1 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.487 0.757 . . . . 72.05 109.325 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.48 ' CB ' ' O ' ' A' ' 860' ' ' ALA . 2.3 t-80 -122.63 105.06 9.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.494 1.121 . . . . 72.23 109.622 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.651 ' CG1' HD13 ' A' ' 875' ' ' ILE . 1.2 m -109.36 -178.67 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 70.43 109.304 -179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 30.2 tttt -129.72 146.3 51.49 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.502 1.126 . . . . 74.31 109.29 -179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.594 ' CE2' HG21 ' A' ' 826' ' ' ILE . 4.3 t80 -127.84 157.34 40.72 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 71.32 110.968 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 28.9 mmtp -47.25 -28.95 2.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.487 1.117 . . . . 64.3 109.337 -179.991 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 4.8 m -80.34 -73.03 0.38 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.534 1.146 . . . . 52.35 110.405 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . 0.518 ' CE2' ' HB3' ' A' ' 920' ' ' PRO . 20.6 m-85 -150.84 172.1 16.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 73.41 110.994 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . 0.423 ' O ' HG23 ' A' ' 884' ' ' ILE . 3.1 mt-10 -102.52 126.17 49.48 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 72.12 110.286 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.554 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 0.9 OUTLIER -156.02 159.54 31.45 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 75.4 109.302 179.942 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . 0.802 ' O ' HG23 ' A' ' 832' ' ' THR . 18.4 Cg_endo -74.98 115.34 4.26 Favored 'Trans proline' 0 C--N 1.36 1.143 0 O-C-N 124.472 1.775 . . . . 62.3 110.986 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 0.784 ' C ' HD13 ' A' ' 887' ' ' ILE . 1.5 p -100.92 124.83 54.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.131 . . . . 33.12 109.294 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.87 HD12 ' HA3' ' A' ' 874' ' ' GLY . 2.1 mm -118.37 178.7 2.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 75.21 109.284 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.64 ' H ' HG22 ' A' ' 887' ' ' ILE . 14.5 ptpt -93.47 179.64 5.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.125 . . . . 62.33 109.313 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.503 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -85.05 -40.0 14.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.51 1.131 . . . . 61.23 109.289 -179.965 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -89.74 38.8 0.93 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.514 1.134 . . . . 72.33 110.283 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . 0.459 ' HB2' ' CG ' ' A' ' 888' ' ' LYS . 1.4 t -105.85 -38.23 6.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.554 1.159 . . . . 72.15 109.968 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -129.56 171.86 12.16 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.571 1.17 . . . . 72.12 111.006 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.667 HG11 ' HZ1' ' A' ' 814' ' ' LYS . 1.0 OUTLIER -106.76 169.6 2.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.448 1.092 . . . . 61.11 109.295 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.775 HG12 ' HD2' ' A' ' 806' ' ' LYS . 0.8 OUTLIER -126.15 109.78 22.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.528 1.143 . . . . 73.34 109.296 179.958 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . 0.441 ' N ' ' O ' ' A' ' 807' ' ' LYS . 38.7 tt0 -113.26 122.19 46.7 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.472 1.108 . . . . 60.01 110.281 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.448 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -72.19 143.79 48.75 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 64.44 109.263 -179.972 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -88.12 -8.92 10.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.135 . . . . 64.11 109.266 -179.989 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -105.85 -5.67 19.56 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 55.3 109.294 -179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 3.8 p -134.14 -47.93 0.78 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.499 1.124 . . . . 71.34 110.352 -179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.448 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 87.94 16.51 59.48 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.493 1.12 . . . . 43.54 111.018 -179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 40.7 t -82.67 107.12 14.18 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.469 0.746 . . . . 73.41 109.29 179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 7.9 pt20 -92.41 138.2 31.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.538 1.148 . . . . 63.51 110.268 -179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . 0.405 ' O ' ' HA ' ' A' ' 893' ' ' VAL . 21.4 m -152.97 158.81 42.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 71.34 110.414 179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . 0.537 HD22 ' HD2' ' A' ' 811' ' ' ARG . 0.4 OUTLIER -130.88 112.29 12.87 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.12 . . . . 34.41 109.294 -179.986 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . 0.461 ' HB2' HD12 ' A' ' 889' ' ' ILE . 5.1 m-30 -73.83 -179.26 3.58 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 72.53 110.994 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 5.2 t -118.82 -38.98 3.01 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.447 1.092 . . . . 71.35 110.032 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . 0.501 ' C ' HG21 ' A' ' 889' ' ' ILE . 0.1 OUTLIER -124.16 161.1 26.39 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 54.21 109.316 179.998 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . 0.597 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 1.1 m-90 -69.46 -14.67 63.01 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.509 1.131 . . . . 73.35 107.969 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -65.55 -12.2 50.81 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.132 . . . . 64.45 109.288 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 8.0 m-20 -88.15 -10.56 49.58 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.556 1.16 . . . . 63.22 109.32 179.954 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -62.4 156.51 22.35 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.438 1.086 . . . . 72.34 111.027 -179.999 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 12.2 m80 -125.94 36.53 4.51 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.462 1.101 . . . . 61.4 109.568 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . 0.6 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 4.5 m-85 -128.05 -169.16 2.01 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 72.41 110.996 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 14.5 pt-20 -134.62 171.74 13.91 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.506 1.128 . . . . 73.24 110.291 -179.958 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . 0.631 ' HA ' HG23 ' A' ' 825' ' ' VAL . 1.5 ptmt -72.0 127.76 33.59 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.504 1.127 . . . . 71.2 109.305 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.699 HG23 ' HD2' ' A' ' 917' ' ' PRO . 9.5 mt -133.52 142.15 42.93 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.522 1.139 . . . . 75.14 109.27 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.699 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.0 119.47 5.67 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.502 1.79 . . . . 75.02 110.977 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 0.631 ' CZ ' HD21 ' A' ' 834' ' ' LEU . 3.8 t80 -52.71 94.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.108 . . . . 74.1 110.973 179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -66.92 128.19 93.78 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.114 . . . . 73.31 109.297 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . 0.518 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -74.95 -11.46 21.57 Favored 'Trans proline' 0 C--N 1.359 1.119 0 O-C-N 124.502 1.791 . . . . 73.33 111.028 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -72.35 -28.06 62.8 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.141 . . . . 64.44 109.265 -179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -81.96 -50.36 9.23 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.5 1.125 . . . . 64.34 110.29 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . 0.44 ' SD ' ' CD1' ' A' ' 882' ' ' PHE . 36.8 ttm -39.51 -47.64 1.9 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 73.12 111.006 179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 58.9 m -169.06 164.96 11.36 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.522 1.139 . . . . 73.53 110.026 -179.989 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 11.5 ttmm . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 75.11 109.294 -179.997 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 109.339 -0.615 . . . . 75.4 109.339 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 70.9 m -98.3 176.76 5.59 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 53.34 109.954 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 17.0 mp0 -129.54 24.0 5.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 64.51 110.316 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 -95.33 157.27 15.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.485 1.115 . . . . 74.23 110.299 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -132.61 157.81 77.33 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 73.42 109.331 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 179.76 5.77 Favored 'Trans proline' 0 C--N 1.36 1.18 0 O-C-N 124.444 1.76 . . . . 61.21 111.032 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -119.71 157.2 52.78 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.487 1.117 . . . . 73.24 109.278 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 -177.9 3.79 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.518 1.799 . . . . 71.14 111.0 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.419 ' HA ' ' HD3' ' A' ' 801' ' ' PRO . 0.2 OUTLIER -116.07 136.98 23.07 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 63.42 109.262 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . 0.419 ' HD3' ' HA ' ' A' ' 800' ' ' VAL . 18.5 Cg_endo -74.97 -78.74 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.477 1.777 . . . . 74.43 110.998 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -113.09 -177.69 3.19 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 65.12 109.287 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -96.91 155.73 16.65 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 72.13 109.295 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 13.3 pt-20 -177.36 -173.67 0.45 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.485 1.116 . . . . 72.42 110.342 -179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.606 ' ND2' ' H ' ' A' ' 806' ' ' LYS . 2.1 t-20 -62.32 159.49 15.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.493 1.121 . . . . 64.44 109.317 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.606 ' H ' ' ND2' ' A' ' 805' ' ' ASN . 1.3 ttpm? -136.22 147.1 47.45 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 71.21 109.326 179.965 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.415 ' N ' ' HG3' ' A' ' 806' ' ' LYS . 22.0 ttmt -96.72 148.47 22.85 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.541 1.151 . . . . 74.32 109.314 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.402 ' HG ' HG12 ' A' ' 894' ' ' VAL . 4.8 mp -120.76 147.04 45.86 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.526 1.141 . . . . 72.51 109.286 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . 0.541 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.8 mp -127.79 164.48 22.08 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.488 1.117 . . . . 74.31 109.318 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.446 ' O ' ' N ' ' A' ' 814' ' ' LYS . 4.8 t -102.28 105.59 16.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.571 1.169 . . . . 71.22 108.298 179.969 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . 0.431 ' O ' ' CD ' ' A' ' 814' ' ' LYS . 47.3 ttt180 -40.1 -28.54 0.06 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.489 1.118 . . . . 74.31 110.279 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.429 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.0 OUTLIER -42.82 -77.61 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.525 1.141 . . . . 74.04 109.33 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 13.8 t -116.72 21.12 13.62 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.494 1.121 . . . . 74.55 108.318 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.541 ' C ' HD23 ' A' ' 809' ' ' LEU . 3.7 mmmm 47.05 68.54 0.62 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.513 1.133 . . . . 62.21 109.321 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -134.77 152.55 51.84 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.534 1.146 . . . . 75.12 109.287 -179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.628 HD22 ' N ' ' A' ' 817' ' ' ALA . 1.4 tm? -40.14 134.83 1.5 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.159 . . . . 75.5 109.289 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.628 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -121.54 -49.54 2.13 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.481 1.113 . . . . 72.35 109.298 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . 0.768 ' SG ' HG11 ' A' ' 833' ' ' VAL . 1.0 OUTLIER -175.32 -169.76 0.39 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.481 1.113 . . . . 71.02 108.29 -179.95 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 59.9 m-85 -126.36 152.77 45.83 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 65.34 111.04 179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.727 ' O ' HG12 ' A' ' 823' ' ' VAL . 0.6 OUTLIER -77.11 -17.72 58.47 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.135 . . . . 71.11 110.411 179.958 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -76.85 -3.23 37.46 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.525 1.14 . . . . 74.12 109.301 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 7.0 m-20 -128.63 8.72 5.88 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 52.22 109.293 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 0.727 HG12 ' O ' ' A' ' 820' ' ' THR . 3.4 p -91.9 130.15 41.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.471 1.107 . . . . 74.34 109.28 -179.957 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . 0.491 ' O ' HG23 ' A' ' 832' ' ' THR . 0.4 OUTLIER -146.67 120.29 9.16 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.468 1.105 . . . . 62.3 110.313 179.985 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.533 HG21 ' HA ' ' A' ' 828' ' ' GLU . 9.8 p -82.98 156.24 3.84 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.119 . . . . 72.4 109.302 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.533 HG22 ' O ' ' A' ' 826' ' ' ILE . 6.2 mt -103.24 80.33 0.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.489 1.118 . . . . 74.14 109.287 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 17.4 mt-10 60.87 47.83 7.35 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 1.137 . . . . 73.02 110.287 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . 0.533 ' HA ' HG21 ' A' ' 825' ' ' VAL . 9.1 mt-10 50.53 34.36 9.38 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 71.31 110.26 179.945 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . 0.527 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 65.9 m -101.81 -43.56 5.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.496 1.123 . . . . 73.14 108.268 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 0.527 ' CG ' ' O ' ' A' ' 829' ' ' CYS . 19.7 m80 -165.23 137.55 4.31 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.515 1.134 . . . . 60.31 109.581 -179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . . . . . . . . . 12.9 m-85 -86.84 131.13 34.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 74.53 110.978 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . 0.491 HG23 ' O ' ' A' ' 824' ' ' ARG . 0.0 OUTLIER -131.55 171.36 13.52 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.478 1.111 . . . . 51.12 110.37 -179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 0.768 HG11 ' SG ' ' A' ' 818' ' ' CYS . 44.7 t -123.47 154.25 29.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.532 1.145 . . . . 63.5 109.313 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.645 HD21 ' CE1' ' A' ' 918' ' ' PHE . 9.5 mt -118.92 166.11 13.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.489 1.118 . . . . 71.24 109.308 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 103.73 129.38 6.58 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.51 1.131 . . . . 72.55 111.014 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . 0.408 ' HA ' ' CG ' ' A' ' 839' ' ' LYS . 19.8 p-10 -74.67 -13.93 60.69 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.509 0.77 . . . . 73.52 109.268 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -59.57 -45.04 92.99 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 64.12 109.289 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . 0.402 ' CG ' ' SG ' ' A' ' 818' ' ' CYS . 11.5 m-85 -80.78 -18.18 48.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.559 1.162 . . . . 62.41 111.028 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . 0.408 ' CG ' ' HA ' ' A' ' 836' ' ' ASP . 55.9 mttm -60.75 -30.55 70.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.502 1.126 . . . . 74.55 109.339 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.8 pt-20 -95.02 -10.25 31.41 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.506 1.129 . . . . 74.34 110.275 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . 0.48 ' O ' ' HB3' ' A' ' 865' ' ' ALA . 7.6 t -75.5 -22.64 57.01 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.487 1.117 . . . . 64.14 108.306 179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.563 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.8 p90 -117.95 -169.89 1.77 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.496 1.122 . . . . 75.14 111.021 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.563 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 9.8 m -152.17 157.33 5.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.132 . . . . 61.43 109.294 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -135.28 129.87 34.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 62.3 110.026 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 12.1 mmm180 -112.64 148.59 39.6 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.471 1.107 . . . . 74.01 110.294 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -166.86 0.37 Allowed 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.539 1.81 . . . . 45.33 111.023 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . . . . . . . . . 3.4 t-160 40.03 89.84 0.08 OUTLIER Pre-proline 0 C--N 1.324 -0.501 0 O-C-N 124.547 1.155 . . . . 71.31 109.586 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 138.87 23.54 Favored 'Trans proline' 0 C--N 1.361 1.201 0 O-C-N 124.494 1.786 . . . . 74.12 110.983 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . 0.486 ' H ' ' HZ2' ' A' ' 861' ' ' LYS . 0.1 OUTLIER -66.07 155.44 87.25 Favored Pre-proline 0 C--N 1.325 -0.458 0 O-C-N 124.47 1.106 . . . . 75.45 109.285 179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.0 121.76 6.78 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.488 1.783 . . . . 75.31 110.954 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 18.9 mmmt -133.81 172.71 12.42 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.439 1.087 . . . . 73.02 109.281 179.947 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 62.3 tt0 -76.62 151.56 36.18 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.503 1.127 . . . . 62.43 110.278 -179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 48.6 t80 -59.38 155.54 14.58 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.442 1.089 . . . . 74.33 110.969 179.978 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 13.9 t -160.48 176.37 11.7 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.477 1.11 . . . . 73.2 110.022 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 1.1 m -45.81 -53.65 9.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.467 1.104 . . . . 72.32 110.016 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 3.8 m-30 -106.09 173.8 6.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.545 1.153 . . . . 53.24 110.987 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 11.7 mt-10 -125.74 140.52 52.62 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 62.04 110.322 179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 24.1 mttp -96.24 142.14 28.75 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.556 1.16 . . . . 74.11 109.32 179.985 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 4.0 tpt180 -119.34 -6.19 10.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.534 1.146 . . . . 64.2 110.337 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -171.1 136.47 1.08 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 72.15 109.314 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . 0.486 ' HZ2' ' H ' ' A' ' 849' ' ' LYS . 0.4 OUTLIER -86.77 144.08 27.22 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.505 1.128 . . . . 63.23 109.336 -179.989 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.669 HD11 ' HB2' ' A' ' 873' ' ' TRP . 1.0 OUTLIER -113.67 150.99 15.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 63.14 109.25 -179.955 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 35.0 m-85 -145.11 177.1 9.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.494 1.121 . . . . 62.03 111.045 179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . 0.422 ' SG ' ' CG ' ' A' ' 866' ' ' ARG . 10.5 t -75.4 136.07 40.76 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.497 1.123 . . . . 73.52 108.27 -179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . 0.517 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -79.4 -14.9 58.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 74.4 109.289 179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . 0.422 ' CG ' ' SG ' ' A' ' 864' ' ' CYS . 39.7 mmm-85 -51.34 -176.96 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.526 1.141 . . . . 61.23 110.279 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 8.8 mm-40 -58.89 -21.13 56.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 61.13 110.283 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 10.7 m120 -97.21 134.78 40.07 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.543 1.152 . . . . 73.32 109.298 -179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 17.3 m -107.22 -25.7 11.39 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.541 1.151 . . . . 65.23 108.261 -179.952 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 21.0 p -66.15 -14.83 62.48 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.454 1.096 . . . . 73.1 110.011 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 1.7 m-70 -71.25 112.32 7.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 74.01 109.606 -179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 16.8 p-10 -103.93 130.37 51.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.491 1.119 . . . . 73.31 109.307 -179.977 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.669 ' HB2' HD11 ' A' ' 862' ' ' ILE . 40.0 m0 -101.48 -63.4 1.15 Allowed 'General case' 0 C--N 1.325 -0.488 0 N-CA-C 108.005 -1.109 . . . . 71.35 108.005 -179.992 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . 0.706 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -144.9 -130.28 2.25 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.503 1.127 . . . . 53.42 111.026 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.706 HG23 ' O ' ' A' ' 874' ' ' GLY . 0.9 OUTLIER -164.07 143.52 2.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.547 0.792 . . . . 62.21 109.313 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.46 ' N ' HG23 ' A' ' 862' ' ' ILE . 2.0 t60 -80.77 110.97 16.79 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 74.04 109.602 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.535 HG21 ' CG2' ' A' ' 886' ' ' VAL . 16.9 m -108.65 -174.95 0.53 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.488 1.117 . . . . 73.35 109.269 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . 0.429 ' NZ ' ' O ' ' A' ' 879' ' ' TYR . 10.7 tptp -139.14 139.74 37.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 71.52 109.271 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.452 ' CD2' HG22 ' A' ' 881' ' ' THR . 5.0 t80 -149.33 164.86 33.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 74.44 110.982 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . 0.437 ' C ' ' O ' ' A' ' 879' ' ' TYR . 15.4 mmtm -37.08 -65.63 0.29 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.529 1.143 . . . . 61.1 109.312 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . 0.633 HG23 ' H ' ' A' ' 882' ' ' PHE . 0.1 OUTLIER -41.61 -84.29 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.514 1.134 . . . . 51.52 110.37 -179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . 0.633 ' H ' HG23 ' A' ' 881' ' ' THR . 20.2 m-85 -151.37 174.16 13.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.487 1.117 . . . . 74.51 110.99 179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -92.89 99.33 12.0 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.497 1.123 . . . . 72.11 110.27 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.464 ' H ' HD12 ' A' ' 884' ' ' ILE . 1.0 OUTLIER -133.38 162.57 56.85 Favored Pre-proline 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 63.04 109.339 179.966 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . 0.456 ' HA ' ' O ' ' A' ' 875' ' ' ILE . 18.5 Cg_endo -74.96 127.29 10.59 Favored 'Trans proline' 0 C--N 1.36 1.149 0 O-C-N 124.553 1.817 . . . . 72.12 110.994 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 0.535 ' CG2' HG21 ' A' ' 877' ' ' VAL . 3.6 t -94.88 124.34 47.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 74.03 109.26 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.451 HG22 ' HB3' ' A' ' 891' ' ' SER . 2.7 mm -116.16 162.38 14.21 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.511 1.132 . . . . 65.12 109.262 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.412 ' CG ' ' HB2' ' A' ' 891' ' ' SER . 41.1 pttt -112.76 179.09 4.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.14 . . . . 72.14 109.291 -179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.66 HD11 ' HD2' ' A' ' 905' ' ' TYR . 1.7 tp -78.12 -33.6 18.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 72.13 109.301 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 9.4 pt-20 -94.36 30.32 1.99 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.507 1.129 . . . . 75.31 110.293 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . 0.451 ' HB3' HG22 ' A' ' 887' ' ' ILE . 2.9 t -103.33 -34.78 8.64 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.536 1.148 . . . . 72.04 110.037 179.961 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -136.79 -177.18 4.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.512 1.133 . . . . 73.31 110.968 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.857 HG12 HD23 ' A' ' 904' ' ' LEU . 1.3 m -118.11 164.32 14.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 74.14 109.319 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.402 HG12 ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -123.23 109.77 24.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.521 1.138 . . . . 74.24 109.272 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 17.1 tt0 -113.56 97.24 6.32 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.517 1.136 . . . . 74.41 110.286 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.446 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -46.6 142.65 3.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.475 1.109 . . . . 61.12 109.263 179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . 0.406 HD11 ' C ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -88.14 -11.55 10.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.495 1.122 . . . . 74.24 109.311 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -96.63 -15.94 21.26 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.42 1.075 . . . . 73.5 109.275 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 6.8 p -123.55 -47.7 1.96 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.123 . . . . 73.32 110.411 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.446 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.97 14.04 59.83 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.522 1.139 . . . . 75.3 110.989 179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 14.7 t -88.09 111.24 21.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.514 0.773 . . . . 75.44 109.27 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . 0.479 HE21 HG21 ' A' ' 893' ' ' VAL . 9.1 pt20 -91.0 136.64 32.94 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.52 1.137 . . . . 74.44 110.267 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.8 m -149.99 144.65 25.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.126 . . . . 63.25 110.428 179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . 0.857 HD23 HG12 ' A' ' 893' ' ' VAL . 0.4 OUTLIER -123.17 114.71 20.66 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.559 1.162 . . . . 73.53 109.241 -179.939 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . 0.66 ' HD2' HD11 ' A' ' 889' ' ' ILE . 17.3 m-85 -70.59 -178.86 1.92 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 74.4 111.002 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 95.2 p -111.41 -54.84 2.57 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.492 1.12 . . . . 72.21 109.977 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . 0.519 ' C ' HG21 ' A' ' 889' ' ' ILE . 0.0 OUTLIER -112.84 154.38 26.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 65.22 109.291 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . 0.446 ' N ' HG21 ' A' ' 889' ' ' ILE . 2.0 m-90 -66.18 -23.39 66.45 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.468 1.105 . . . . 70.31 108.031 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.19 -26.01 0.7 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 61.33 109.324 179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . 0.419 ' N ' ' C ' ' A' ' 908' ' ' TRP . 3.6 m-20 -91.94 37.68 0.98 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.507 1.129 . . . . 54.44 109.282 -179.982 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . 0.436 ' N ' ' O ' ' A' ' 908' ' ' TRP . 37.8 p90 -62.48 153.73 30.69 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 74.31 110.98 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . 0.481 ' ND1' ' N ' ' A' ' 912' ' ' HIS . 0.5 OUTLIER -123.11 7.29 9.18 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.535 1.147 . . . . 75.34 109.579 -179.965 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . 0.505 ' CE1' HG23 ' A' ' 820' ' ' THR . 2.6 m-85 -135.3 -167.63 2.04 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 64.05 111.038 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -128.09 173.24 10.24 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.489 1.118 . . . . 43.31 110.317 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . 0.517 ' HA ' HG13 ' A' ' 825' ' ' VAL . 0.0 OUTLIER -74.49 120.35 19.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.534 1.147 . . . . 72.54 109.308 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.638 HG23 ' HD2' ' A' ' 917' ' ' PRO . 6.6 mt -126.12 141.21 39.0 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 65.4 109.24 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.638 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.0 123.83 8.18 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.476 1.777 . . . . 75.42 111.012 179.946 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 0.645 ' CE1' HD21 ' A' ' 834' ' ' LEU . 2.4 t80 -52.71 110.13 0.48 Allowed 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.487 1.117 . . . . 72.51 111.055 179.94 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 3.9 m-20 -74.01 121.15 84.51 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.473 1.108 . . . . 71.14 109.33 -179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -14.89 21.03 Favored 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.513 1.796 . . . . 73.52 110.958 -179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -66.5 -24.9 66.47 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.488 1.118 . . . . 63.21 109.323 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -83.76 -46.77 11.88 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.51 1.131 . . . . 64.45 110.302 179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . 0.46 ' SD ' ' CG ' ' A' ' 882' ' ' PHE . 3.2 mtt -42.18 -53.52 4.01 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.5 1.125 . . . . 72.4 110.953 -179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 51.6 p -164.83 176.17 8.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.501 1.126 . . . . 74.01 110.057 -179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.14 . . . . 72.11 109.284 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 . . . . . 0 N--CA 1.454 -0.271 0 N-CA-C 109.282 -0.636 . . . . 71.42 109.282 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 13.1 p -126.95 118.42 24.48 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.478 1.111 . . . . 64.23 110.024 179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 26.5 tt0 -101.25 -11.82 19.19 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.564 1.165 . . . . 73.1 110.356 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 22.6 tt0 -152.22 150.47 29.85 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 70.52 110.317 179.972 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . 0.468 ' HG3' ' N ' ' A' ' 797' ' ' PRO . 0.5 OUTLIER -77.84 144.38 68.42 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.11 . . . . 74.0 109.304 179.984 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . 0.468 ' N ' ' HG3' ' A' ' 796' ' ' LYS . 18.3 Cg_endo -74.98 163.17 35.91 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.508 1.794 . . . . 40.44 110.996 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 5.1 ptpt -115.56 162.64 23.97 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.557 1.161 . . . . 62.42 109.297 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 153.02 41.37 Favored 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.549 1.815 . . . . 65.23 110.979 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.918 HG22 ' HD2' ' A' ' 801' ' ' PRO . 0.3 OUTLIER -129.17 149.0 71.44 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.46 1.1 . . . . 72.23 109.269 179.983 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . 0.918 ' HD2' HG22 ' A' ' 800' ' ' VAL . 18.2 Cg_endo -75.08 -81.63 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.457 1.767 . . . . 71.52 110.977 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 8.3 m-20 -134.39 -173.78 3.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.485 1.116 . . . . 73.52 109.276 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . 0.495 ' O ' ' CG ' ' A' ' 804' ' ' GLU . 5.0 tttm -53.98 131.59 40.71 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 61.5 109.301 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . 0.495 ' CG ' ' O ' ' A' ' 803' ' ' LYS . 86.8 mt-10 -159.05 109.57 2.01 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.486 1.116 . . . . 51.44 110.287 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.741 ' CB ' ' HB2' ' A' ' 821' ' ' ALA . 2.0 p-10 -60.07 164.34 4.1 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.471 1.107 . . . . 73.54 109.265 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.846 ' HD2' HG22 ' A' ' 894' ' ' VAL . 12.2 ttpt -120.67 153.97 36.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 71.11 109.283 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.536 ' HE2' ' CE2' ' A' ' 819' ' ' TYR . 30.7 ttmt -97.08 160.34 14.4 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.441 1.088 . . . . 71.54 109.35 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.799 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.4 mp -130.51 147.63 52.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.478 1.112 . . . . 51.01 109.313 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . 0.729 HD23 ' O ' ' A' ' 814' ' ' LYS . 6.4 mp -124.5 169.32 11.99 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.48 1.113 . . . . 74.05 109.3 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.487 ' SG ' ' CE2' ' A' ' 873' ' ' TRP . 0.0 OUTLIER -104.47 110.16 22.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.534 1.146 . . . . 72.24 108.28 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -41.07 -28.4 0.09 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 75.44 110.338 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.417 ' N ' ' C ' ' A' ' 810' ' ' CYS . 0.2 OUTLIER -42.65 -77.46 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.493 1.121 . . . . 63.34 109.3 179.956 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 8.5 t -119.55 23.06 11.39 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 75.43 108.303 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.729 ' O ' HD23 ' A' ' 809' ' ' LEU . 3.2 mmmm 48.56 61.26 3.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 72.35 109.316 179.949 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -125.77 145.31 50.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 61.12 109.283 -179.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.722 ' C ' HD13 ' A' ' 816' ' ' LEU . 0.7 OUTLIER -40.24 134.21 1.65 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.462 1.101 . . . . 74.0 109.345 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.514 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -122.26 -43.17 2.32 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 65.14 109.265 -179.937 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 3.4 p -174.52 -173.2 0.73 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.445 1.091 . . . . 65.25 108.263 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . 0.747 ' O ' HG23 ' A' ' 823' ' ' VAL . 71.2 m-85 -127.47 157.45 40.03 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.535 1.147 . . . . 74.2 111.005 -179.985 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.736 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -78.52 -8.69 58.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.508 1.13 . . . . 73.5 110.428 179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . 0.741 ' HB2' ' CB ' ' A' ' 805' ' ' ASN . . . -83.04 -11.26 58.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.528 1.143 . . . . 54.5 109.297 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . 0.428 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 20.2 m-20 -113.35 -12.47 13.01 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.494 1.121 . . . . 73.23 109.317 179.989 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 0.747 HG23 ' O ' ' A' ' 819' ' ' TYR . 59.2 t -73.03 132.57 33.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.547 1.154 . . . . 61.13 109.281 -179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 47.4 mtt180 -154.42 117.37 4.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 64.13 110.278 -179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.529 HG23 ' C ' ' A' ' 830' ' ' HIS . 4.3 p -80.59 155.78 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.471 1.107 . . . . 75.45 109.314 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.635 HG22 ' O ' ' A' ' 826' ' ' ILE . 4.6 mt -97.34 80.62 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 61.34 109.288 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 58.0 mm-40 55.08 43.35 29.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.514 1.133 . . . . 73.53 110.315 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . 0.43 ' H ' HG13 ' A' ' 825' ' ' VAL . 19.6 mt-10 66.54 23.85 10.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.561 1.163 . . . . 71.33 110.336 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . 0.529 ' O ' ' CG ' ' A' ' 830' ' ' HIS . 44.1 t -87.55 -54.0 4.5 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.515 1.134 . . . . 74.14 108.364 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 0.563 ' HB3' HG13 ' A' ' 886' ' ' VAL . 33.5 m80 -165.1 145.62 7.24 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 72.2 109.634 179.939 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . 0.418 ' OH ' ' CB ' ' A' ' 911' ' ' PHE . 24.1 m-85 -78.57 105.86 10.14 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 74.23 111.043 -179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . 0.579 HG21 HD13 ' A' ' 884' ' ' ILE . 38.3 p -125.3 117.89 24.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.557 1.161 . . . . 70.42 110.411 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 0.641 ' CG1' HG22 ' A' ' 823' ' ' VAL . 1.0 OUTLIER -90.17 169.57 1.35 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.528 1.142 . . . . 71.11 109.28 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.625 HD12 ' N ' ' A' ' 834' ' ' LEU . 0.0 OUTLIER -133.11 -177.97 4.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.485 1.116 . . . . 71.53 109.29 -179.968 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 107.01 138.81 9.05 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.498 1.124 . . . . 75.14 111.048 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 1.2 p-10 -77.28 -16.78 58.83 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.54 0.788 . . . . 60.3 109.32 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -65.56 -34.41 78.19 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.491 1.119 . . . . 41.32 109.286 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 51.9 t80 -83.4 -21.13 33.1 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.462 1.101 . . . . 75.22 110.963 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 53.3 mttt -60.83 -34.23 74.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 75.32 109.345 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 3.4 pt-20 -87.14 -7.75 57.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 73.11 110.336 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 67.4 m -79.71 -29.27 40.65 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.58 1.175 . . . . 62.02 108.306 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.467 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.5 p90 -129.84 -170.19 2.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 63.33 110.957 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.467 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 2.0 m -151.61 172.97 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 71.11 109.297 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.0 t -146.18 131.02 18.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.529 1.143 . . . . 75.43 109.954 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 15.3 mmm-85 -119.84 148.4 46.33 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.458 1.099 . . . . 71.5 110.281 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.97 108.11 2.64 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.49 1.784 . . . . 54.45 111.008 -179.983 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . 0.413 ' N ' ' HD3' ' A' ' 848' ' ' PRO . 2.0 t60 -154.37 64.32 4.5 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.528 1.143 . . . . 72.31 109.571 179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . 0.413 ' HD3' ' N ' ' A' ' 847' ' ' HIS . 18.1 Cg_endo -75.1 140.08 24.78 Favored 'Trans proline' 0 C--N 1.36 1.181 0 O-C-N 124.525 1.803 . . . . 74.41 110.989 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 4.8 ptmt -133.4 154.85 81.11 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 73.31 109.296 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . 0.433 ' O ' ' CG ' ' A' ' 851' ' ' LYS . 18.2 Cg_endo -75.03 155.31 42.75 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.478 1.778 . . . . 61.43 110.953 -179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . 0.433 ' CG ' ' O ' ' A' ' 850' ' ' PRO . 19.9 mttm -157.03 161.1 39.53 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.52 1.137 . . . . 65.11 109.303 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 10.6 mp0 -94.34 -66.15 0.94 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 72.12 110.339 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 11.7 p90 -137.45 141.71 41.59 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 72.2 111.037 179.971 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 3.6 t -174.43 147.63 1.15 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.504 1.127 . . . . 75.21 109.992 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 75.6 m -40.63 -58.0 1.73 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.128 . . . . 63.23 109.971 -179.97 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 4.7 m-85 -123.98 170.3 10.77 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.454 1.096 . . . . 72.12 111.016 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.0 pt-20 -113.59 97.5 6.47 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 64.1 110.334 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . 0.522 ' HB3' HG12 ' A' ' 877' ' ' VAL . 12.9 pttt -82.08 131.52 35.24 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.532 1.145 . . . . 74.33 109.275 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 57.1 mtp85 -128.44 18.05 6.42 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.52 1.138 . . . . 64.42 110.316 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -164.84 122.28 1.61 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.553 1.158 . . . . 53.05 109.288 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . . . . . . . . . 1.1 mptm? -77.39 165.56 24.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 73.11 109.273 -179.962 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.468 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.1 pp -136.09 135.95 49.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 75.11 109.297 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . . . . . . . . . 53.4 m-85 -133.6 175.01 9.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 72.51 110.984 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 8.8 t -74.86 139.6 43.27 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.517 1.136 . . . . 62.14 108.281 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . 0.421 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -77.03 -17.19 58.96 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 1.154 . . . . 73.34 109.315 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 6.2 mmp_? -55.38 173.99 0.1 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.452 1.095 . . . . 64.22 110.319 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 26.8 tt0 -47.28 -34.63 6.87 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.559 1.162 . . . . 72.52 110.288 -179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . 0.646 ' CB ' ' CD2' ' A' ' 871' ' ' HIS . 35.4 m120 -70.0 130.26 41.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 74.2 109.273 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 9.6 m -107.63 -22.33 12.55 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.543 1.152 . . . . 63.41 108.269 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 7.2 t -92.11 32.94 1.1 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 54.22 109.998 179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . 0.646 ' CD2' ' CB ' ' A' ' 868' ' ' ASN . 2.0 m-70 -112.14 108.69 18.04 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.524 1.14 . . . . 73.3 109.57 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 4.9 p-10 -103.86 121.09 42.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.479 1.112 . . . . 64.23 109.299 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.487 ' CE2' ' SG ' ' A' ' 810' ' ' CYS . 31.5 m0 -94.95 -31.82 13.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 73.13 107.998 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . 0.415 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -172.93 -135.28 1.95 Allowed Glycine 0 CA--C 1.529 0.931 0 O-C-N 124.499 1.124 . . . . 74.4 111.038 -179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.634 HD13 HG13 ' A' ' 877' ' ' VAL . 1.2 pp -150.84 171.06 1.38 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.448 0.734 . . . . 65.41 109.341 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.468 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.8 t60 -109.28 125.75 52.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 71.22 109.569 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.634 HG13 HD13 ' A' ' 875' ' ' ILE . 3.0 m -133.65 176.08 9.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.505 1.128 . . . . 72.45 109.241 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 17.3 tttm -135.68 144.71 46.14 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 74.34 109.326 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.5 ' CE2' HG23 ' A' ' 881' ' ' THR . 5.7 t80 -136.71 152.29 50.2 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.525 1.141 . . . . 73.11 110.97 -179.945 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 5.5 mptp? -40.46 -32.51 0.2 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.483 1.114 . . . . 70.21 109.27 179.978 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . 0.5 HG23 ' CE2' ' A' ' 879' ' ' TYR . 60.3 p -71.49 -76.01 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 63.21 110.405 -179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . 0.54 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 63.9 m-85 -150.86 173.71 13.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.137 . . . . 63.14 110.95 -179.99 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -104.16 110.35 22.5 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.482 1.114 . . . . 74.41 110.283 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.764 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 0.8 OUTLIER -150.18 163.68 23.5 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.476 1.11 . . . . 62.25 109.291 179.967 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.94 145.85 32.2 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.49 1.784 . . . . 71.02 111.022 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 0.563 HG13 ' HB3' ' A' ' 830' ' ' HIS . 78.3 t -112.99 116.09 51.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.465 1.103 . . . . 21.03 109.285 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.549 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.2 mt -113.33 173.0 3.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 71.32 109.288 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.549 ' H ' HG22 ' A' ' 887' ' ' ILE . 0.0 OUTLIER -105.74 -175.23 2.73 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.511 1.132 . . . . 73.13 109.295 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.618 HG21 ' O ' ' A' ' 907' ' ' LYS . 7.9 tt -95.47 -17.25 7.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 71.23 109.309 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 2.3 pp20? -105.81 11.51 31.86 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 73.04 110.299 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 4.2 t -83.34 -39.44 20.74 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.553 1.158 . . . . 21.44 109.986 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -131.64 166.93 20.36 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 75.11 111.012 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.69 HG12 HD23 ' A' ' 904' ' ' LEU . 1.2 m -97.16 162.67 2.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.443 1.089 . . . . 74.01 109.34 179.938 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.846 HG22 ' HD2' ' A' ' 806' ' ' LYS . 1.7 p -123.39 110.46 26.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.504 1.127 . . . . 75.04 109.281 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . 0.413 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.6 tt0 -114.73 122.27 45.89 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.548 1.155 . . . . 70.32 110.316 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.449 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -72.0 142.76 49.34 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.469 1.106 . . . . 75.33 109.276 -179.936 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -87.75 -9.31 10.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.488 1.118 . . . . 75.32 109.346 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.98 -15.57 19.05 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.479 1.112 . . . . 43.41 109.296 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 8.7 p -124.98 -47.75 1.78 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 75.21 110.411 179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.449 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 91.02 14.44 57.7 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.544 1.153 . . . . 53.21 110.962 179.962 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 5.6 t -89.37 112.24 24.05 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.509 0.77 . . . . 55.51 109.304 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.3 pt20 -94.67 144.07 25.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.533 1.146 . . . . 75.12 110.315 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.6 m -152.51 145.09 24.17 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.52 1.137 . . . . 65.04 110.39 180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . 0.69 HD23 HG12 ' A' ' 893' ' ' VAL . 0.4 OUTLIER -120.71 112.8 19.31 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.536 1.148 . . . . 74.04 109.298 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 30.7 m-85 -77.22 172.55 13.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.528 1.143 . . . . 73.22 111.005 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 77.2 p -115.64 -36.52 4.21 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.481 1.113 . . . . 74.43 109.985 179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . 0.618 ' O ' HG21 ' A' ' 889' ' ' ILE . 0.1 OUTLIER -116.79 160.7 20.41 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 73.1 109.264 -179.991 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . 0.5 ' CZ3' ' HD3' ' A' ' 907' ' ' LYS . 3.9 m-90 -83.23 -32.8 26.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.518 1.137 . . . . 74.43 108.003 -179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 21.7 pttt -45.31 -27.67 0.7 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.516 1.135 . . . . 74.23 109.282 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . 0.401 ' N ' ' C ' ' A' ' 908' ' ' TRP . 7.5 t70 -92.55 40.05 1.04 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.463 1.102 . . . . 74.25 109.317 179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . 0.447 ' N ' ' O ' ' A' ' 908' ' ' TRP . 6.5 p90 -78.76 156.68 28.72 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 60.12 111.03 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 13.0 t-160 -121.07 12.7 11.17 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 55.25 109.616 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . 0.575 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 2.5 m-85 -117.02 -174.44 2.59 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.522 1.139 . . . . 75.33 111.015 -179.961 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 9.5 pt-20 -135.43 166.61 22.77 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.504 1.128 . . . . 75.1 110.255 -179.949 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 4.8 ptpp? -66.64 120.9 14.25 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 74.11 109.256 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.715 HG23 ' HD2' ' A' ' 917' ' ' PRO . 47.0 mt -131.64 142.33 44.9 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.481 1.113 . . . . 72.31 109.339 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.715 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.04 125.4 9.27 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.479 1.778 . . . . 70.35 111.01 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 0.764 ' HZ ' HG21 ' A' ' 884' ' ' ILE . 7.5 t80 -64.93 108.83 1.9 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 74.13 111.022 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 21.5 m-20 -80.08 129.99 68.02 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 71.21 109.308 -179.999 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . 0.54 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -74.99 -17.72 19.33 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.497 1.788 . . . . 75.02 111.009 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.58 -22.03 66.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 74.24 109.325 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . 0.49 ' HB2' HD22 ' A' ' 834' ' ' LEU . 1.7 mt-10 -88.31 -37.58 15.87 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.542 1.152 . . . . 72.33 110.273 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . 0.579 ' HE2' HG23 ' A' ' 884' ' ' ILE . 34.7 ttm -51.11 -52.0 48.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 74.23 110.987 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 5.1 m -158.43 177.91 10.73 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.534 1.146 . . . . 71.01 109.982 179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.484 1.115 . . . . 71.4 109.287 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 9.7 p30 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 109.289 -0.634 . . . . 73.44 109.289 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 4.9 t -108.25 -19.45 13.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.084 . . . . 71.25 109.997 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 20.6 tt0 74.05 35.62 0.76 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 75.32 110.3 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 21.0 pt-20 -96.08 148.31 22.81 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 75.23 110.301 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 10.9 mmtp -136.5 154.78 77.06 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 73.43 109.313 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 173.4 14.59 Favored 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.459 1.768 . . . . 65.43 110.987 -179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 5.0 pttm -109.08 154.58 41.92 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.115 . . . . 75.53 109.31 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 138.57 23.17 Favored 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.467 1.772 . . . . 72.13 110.971 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.411 ' HA ' ' HD3' ' A' ' 801' ' ' PRO . 0.2 OUTLIER -122.68 136.94 27.19 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.537 1.148 . . . . 74.45 109.321 179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . 0.411 ' HD3' ' HA ' ' A' ' 800' ' ' VAL . 18.3 Cg_endo -75.05 -73.66 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.487 1.783 . . . . 74.22 111.029 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -126.7 -176.63 3.74 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 71.22 109.331 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 1.7 mptt -49.6 177.46 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.535 1.147 . . . . 65.4 109.271 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 8.4 pt-20 -168.33 117.12 0.73 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.501 1.126 . . . . 74.33 110.321 179.981 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.458 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 1.7 t-20 -72.95 145.77 46.54 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.493 1.12 . . . . 71.21 109.355 179.966 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.653 ' H ' HG22 ' A' ' 820' ' ' THR . 15.6 ttpt -124.86 147.36 48.82 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 74.23 109.337 179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.434 ' O ' ' N ' ' A' ' 895' ' ' GLU . 25.6 ttmt -96.52 153.9 17.58 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.511 1.132 . . . . 74.33 109.321 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.522 ' HG ' HG12 ' A' ' 894' ' ' VAL . 5.4 mp -122.73 156.4 34.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.459 1.1 . . . . 74.11 109.264 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . 0.53 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.2 mp -134.1 167.99 19.64 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 74.33 109.287 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.526 ' SG ' ' CG ' ' A' ' 873' ' ' TRP . 0.5 OUTLIER -104.57 107.55 18.54 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.456 1.098 . . . . 71.3 108.32 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . 0.61 ' HD2' HD22 ' A' ' 904' ' ' LEU . 31.3 ttt85 -42.58 -26.44 0.12 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.49 1.119 . . . . 72.43 110.327 179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.453 ' CE ' ' HB3' ' A' ' 873' ' ' TRP . 0.0 OUTLIER -44.16 -79.63 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 42.01 109.315 179.971 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 6.4 t -115.14 19.72 15.47 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.551 1.157 . . . . 73.45 108.292 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.53 ' C ' HD23 ' A' ' 809' ' ' LEU . 0.0 OUTLIER 50.35 68.47 0.76 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.531 1.145 . . . . 72.04 109.334 -179.966 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . 0.408 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -133.43 150.1 51.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.483 1.114 . . . . 33.25 109.329 179.98 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.573 HD22 ' H ' ' A' ' 817' ' ' ALA . 1.6 tm? -39.91 134.44 1.45 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.488 1.117 . . . . 73.05 109.266 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.573 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -118.2 -48.98 2.51 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.131 . . . . 32.43 109.296 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . 0.777 ' HB2' HG11 ' A' ' 833' ' ' VAL . 1.8 p -177.34 -173.35 0.43 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.518 1.136 . . . . 65.42 108.258 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 58.0 m-85 -121.92 145.4 48.13 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.52 1.138 . . . . 74.24 110.97 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.653 HG22 ' H ' ' A' ' 806' ' ' LYS . 1.1 t -63.03 -24.37 67.88 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.499 1.124 . . . . 70.55 110.41 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -74.99 -3.39 32.03 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.472 1.108 . . . . 74.13 109.297 179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . 0.4 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 72.5 m-20 -127.38 4.57 6.28 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.447 1.092 . . . . 53.11 109.307 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 1.088 HG23 HG22 ' A' ' 833' ' ' VAL . 0.9 OUTLIER -100.49 124.16 53.85 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.447 0 O-C-N 124.469 1.106 . . . . 74.41 109.29 179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . 0.455 ' CD ' ' O ' ' A' ' 823' ' ' VAL . 2.4 mmm-85 -144.6 126.42 15.29 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.463 1.102 . . . . 65.53 110.309 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.441 HG23 ' HA ' ' A' ' 915' ' ' LYS . 4.5 m -79.52 146.12 8.3 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 72.43 109.308 -179.944 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.665 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.3 mt -91.1 82.89 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.536 1.147 . . . . 74.23 109.283 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 45.4 mt-10 66.14 35.45 6.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.459 1.1 . . . . 73.52 110.288 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 53.84 40.81 31.96 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.13 . . . . 71.32 110.311 -179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 19.5 m -112.06 -36.75 5.27 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.504 1.128 . . . . 43.32 108.304 179.968 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 0.657 ' HB2' HG13 ' A' ' 886' ' ' VAL . 0.3 OUTLIER -162.72 155.28 19.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.52 1.137 . . . . 74.12 109.62 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . 0.514 ' CD2' ' CZ2' ' A' ' 908' ' ' TRP . 10.7 m-85 -88.6 130.37 35.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.126 . . . . 72.52 110.998 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . 0.599 HG21 ' CD1' ' A' ' 826' ' ' ILE . 3.3 p -138.83 118.77 13.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.45 1.094 . . . . 75.44 110.378 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 1.088 HG22 HG23 ' A' ' 823' ' ' VAL . 21.9 t -99.41 145.55 10.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.105 . . . . 53.41 109.282 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.66 HD22 ' HB2' ' A' ' 922' ' ' GLU . 0.5 OUTLIER -117.59 165.23 13.81 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 62.04 109.296 -179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . 0.59 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 110.86 122.26 4.3 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.522 1.139 . . . . 63.55 111.001 -179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . 0.46 ' HA ' ' CG ' ' A' ' 839' ' ' LYS . 7.4 p-10 -65.86 -11.8 49.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.512 0.772 . . . . 64.32 109.346 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -57.12 -47.64 80.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.529 1.143 . . . . 34.42 109.318 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . 0.59 ' CD2' ' O ' ' A' ' 835' ' ' GLY . 1.4 p90 -82.55 -19.05 39.35 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.496 1.122 . . . . 71.34 111.013 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . 0.5 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 57.3 mttt -60.26 -34.69 74.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.513 1.133 . . . . 53.52 109.265 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -85.05 -9.34 58.09 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.436 1.085 . . . . 72.14 110.295 179.97 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 72.9 m -86.48 -33.86 20.22 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.424 1.078 . . . . 65.22 108.275 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.5 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.2 OUTLIER -110.9 -170.4 1.63 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 74.41 111.006 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.779 HG22 ' O ' ' A' ' 863' ' ' PHE . 4.2 m -151.89 160.92 3.3 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.532 1.145 . . . . 64.31 109.31 179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 6.8 p -133.0 123.99 26.87 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 63.11 110.03 -179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . 0.66 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 2.5 mmt180 -102.69 133.99 20.14 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.491 1.12 . . . . 74.43 110.286 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.09 -162.49 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.448 1.762 . . . . 74.15 110.985 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . . . . . . . . . 23.4 m80 51.41 91.13 0.07 OUTLIER Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.543 1.152 . . . . 74.42 109.613 -179.957 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 166.99 28.04 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.502 1.791 . . . . 72.41 111.018 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 41.4 mmtt -113.63 154.3 45.68 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 61.3 109.297 -179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 -162.63 0.16 Allowed 'Trans proline' 0 C--N 1.361 1.188 0 O-C-N 124.527 1.804 . . . . 74.12 111.01 179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 21.6 mttt 54.01 40.03 31.18 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.444 1.09 . . . . 71.5 109.269 179.986 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 46.1 mt-30 -83.08 124.84 30.85 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 61.2 110.289 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 9.0 p90 -56.87 154.15 9.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.529 1.143 . . . . 74.21 111.035 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 9.0 m -81.87 65.24 6.92 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.517 1.135 . . . . 71.04 110.018 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 1.4 m -129.49 -53.4 1.17 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.506 1.129 . . . . 74.43 109.97 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 23.9 m-85 -143.24 -179.26 6.29 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 72.12 110.973 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.1 pt-20 -111.64 94.64 5.06 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 75.12 110.3 -179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . 0.766 ' HA ' HG12 ' A' ' 877' ' ' VAL . 9.3 tttm -88.13 125.64 34.7 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 73.43 109.26 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 15.9 mmm180 -117.36 7.4 12.82 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 75.53 110.315 179.969 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . 0.828 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -173.58 163.08 4.29 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.518 1.136 . . . . 53.52 109.268 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . 0.454 ' HG3' ' CE ' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -110.85 167.1 10.5 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.537 1.148 . . . . 53.45 109.332 179.949 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.422 ' C ' ' CG ' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -129.68 147.93 33.25 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.51 1.131 . . . . 71.34 109.298 -179.993 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . 0.779 ' O ' HG22 ' A' ' 843' ' ' VAL . 27.8 m-85 -156.1 154.95 31.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.121 . . . . 55.44 110.991 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . 0.58 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 30.6 p -57.08 132.49 53.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 54.2 108.345 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . 0.602 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -71.02 -15.29 62.55 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.537 1.148 . . . . 63.24 109.351 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 15.7 mmm180 -58.47 -175.77 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 74.34 110.294 179.952 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 56.1 tt0 -45.23 -63.22 0.98 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.434 1.084 . . . . 71.03 110.284 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 62.9 m-80 -49.06 125.96 11.59 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 52.43 109.322 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 5.8 m -108.6 -19.91 13.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 74.0 108.299 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 4.3 t -97.01 34.57 1.71 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.499 1.124 . . . . 74.33 110.023 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 5.1 m170 -119.62 97.59 5.71 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.13 . . . . 70.11 109.585 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . 0.538 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 0.8 OUTLIER -104.1 133.73 48.54 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.52 1.138 . . . . 75.33 109.313 179.987 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.58 ' HE1' ' N ' ' A' ' 864' ' ' CYS . 0.0 OUTLIER -124.71 9.51 8.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.526 1.141 . . . . 75.35 108.044 179.979 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -173.58 -163.75 27.67 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.476 1.11 . . . . 71.42 111.039 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.478 ' O ' HD12 ' A' ' 875' ' ' ILE . 1.0 OUTLIER -152.29 155.68 6.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.48 0.753 . . . . 72.43 109.273 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.828 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.7 t60 -99.13 110.87 23.38 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 72.41 109.563 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.766 HG12 ' HA ' ' A' ' 858' ' ' LYS . 6.3 m -125.51 -173.21 0.87 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 65.03 109.271 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 63.8 tttt -133.84 144.5 48.99 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.509 1.131 . . . . 71.12 109.299 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.447 ' C ' ' N ' ' A' ' 881' ' ' THR . 6.9 t80 -127.71 146.47 50.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 73.41 111.008 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 34.7 mmtt -40.51 -29.69 0.09 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 61.43 109.283 179.964 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . 0.447 ' N ' ' C ' ' A' ' 879' ' ' TYR . 2.7 m -80.95 -70.35 0.54 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.135 . . . . 71.41 110.394 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . 0.566 ' CE2' ' HB3' ' A' ' 920' ' ' PRO . 56.9 m-85 -150.86 173.91 13.7 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.116 . . . . 73.14 110.981 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -104.35 120.6 41.57 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.136 . . . . 53.14 110.317 179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.573 HG12 ' CE2' ' A' ' 918' ' ' PHE . 0.9 OUTLIER -154.52 165.63 17.67 Favored Pre-proline 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.107 . . . . 64.21 109.301 -179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 135.73 19.39 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.547 1.814 . . . . 51.31 110.998 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 0.657 HG13 ' HB2' ' A' ' 830' ' ' HIS . 97.6 t -102.21 140.74 19.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 1.119 . . . . 71.33 109.299 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.727 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.0 mt -133.06 -177.94 2.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 73.24 109.329 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.727 ' H ' HG22 ' A' ' 887' ' ' ILE . 1.3 ptpm? -135.24 -175.22 3.86 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.494 1.121 . . . . 33.43 109.291 -179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.434 ' CD1' ' HA ' ' A' ' 908' ' ' TRP . 7.3 tt -86.73 -38.21 12.12 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.149 . . . . 73.23 109.261 -179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 6.8 pt-20 -92.2 37.7 0.99 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 72.25 110.33 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . 0.456 ' OG ' HG22 ' A' ' 887' ' ' ILE . 1.2 p -116.39 -51.47 2.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.586 1.179 . . . . 62.21 109.972 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . 0.46 ' CD2' HG21 ' A' ' 887' ' ' ILE . 1.0 OUTLIER -114.76 -177.9 3.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 72.31 111.032 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.56 HG21 HE21 ' A' ' 902' ' ' GLN . 1.0 OUTLIER -121.17 169.72 12.13 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.454 0 O-C-N 124.504 1.128 . . . . 43.24 109.277 -179.99 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.522 HG12 ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -123.92 109.45 23.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 72.3 109.33 179.999 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . 0.472 ' CG ' ' HG2' ' A' ' 902' ' ' GLN . 26.6 tt0 -106.47 96.96 6.83 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.461 1.101 . . . . 54.1 110.291 -179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.442 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -50.34 138.61 16.57 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.503 1.127 . . . . 75.33 109.266 -179.96 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.85 -13.96 9.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.521 1.138 . . . . 72.23 109.268 -179.964 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -92.79 -16.06 25.81 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.526 1.141 . . . . 73.32 109.318 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . 0.722 ' OG1' HG12 ' A' ' 901' ' ' VAL . 30.3 p -123.67 -47.64 1.95 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 54.14 110.365 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.442 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.74 23.02 34.47 Favored Glycine 0 CA--C 1.53 1.018 0 O-C-N 124.509 1.13 . . . . 61.23 111.017 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . 0.722 HG12 ' OG1' ' A' ' 899' ' ' THR . 1.3 p -104.14 123.44 57.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.465 0.744 . . . . 74.33 109.304 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . 0.56 HE21 HG21 ' A' ' 893' ' ' VAL . 18.0 mt-30 -80.99 154.13 27.09 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 70.2 110.297 179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . 0.424 ' HB ' HG23 ' A' ' 894' ' ' VAL . 3.0 m -154.08 133.8 12.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.48 1.113 . . . . 64.32 110.413 179.965 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . 0.61 HD22 ' HD2' ' A' ' 811' ' ' ARG . 0.4 OUTLIER -130.55 116.98 18.9 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.533 1.146 . . . . 63.13 109.319 179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . 0.525 ' CD1' ' CG ' ' A' ' 910' ' ' ASP . 13.3 m-85 -85.62 -176.55 6.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.144 . . . . 73.15 110.99 -179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 9.9 p -118.5 -53.85 2.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.129 . . . . 54.32 109.997 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 7.9 tppt? -106.05 156.94 17.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 73.21 109.276 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . 0.514 ' CZ2' ' CD2' ' A' ' 831' ' ' TYR . 5.3 m0 -61.33 -22.58 65.03 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.532 1.145 . . . . 70.32 107.992 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 9.6 ptmm? -46.05 -26.22 0.7 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.482 1.114 . . . . 51.31 109.287 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . 0.525 ' CG ' ' CD1' ' A' ' 905' ' ' TYR . 5.0 t0 -91.92 37.77 0.98 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 70.44 109.328 179.955 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . 0.45 ' N ' ' O ' ' A' ' 908' ' ' TRP . 15.9 p90 -66.59 156.92 33.74 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.506 1.129 . . . . 54.22 111.07 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . 0.537 ' O ' ' CD1' ' A' ' 913' ' ' PHE . 3.3 m170 -129.33 12.18 5.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.525 1.141 . . . . 73.52 109.619 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . 0.537 ' CD1' ' O ' ' A' ' 912' ' ' HIS . 9.1 m-85 -153.37 -178.75 7.18 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.443 1.09 . . . . 64.53 111.024 -179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 10.5 pt-20 -121.79 179.5 4.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.458 1.099 . . . . 74.43 110.284 -179.951 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . 0.441 ' HA ' HG23 ' A' ' 825' ' ' VAL . 1.9 ptmt -66.39 123.98 21.48 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.509 1.13 . . . . 72.02 109.288 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.719 HG23 ' HD2' ' A' ' 917' ' ' PRO . 8.6 mt -134.25 142.39 42.89 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.533 1.146 . . . . 70.52 109.29 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.719 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.1 Cg_endo -75.03 134.08 17.32 Favored 'Trans proline' 0 C--N 1.361 1.187 0 O-C-N 124.496 1.788 . . . . 75.41 110.995 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 0.573 ' CE2' HG12 ' A' ' 884' ' ' ILE . 2.7 t80 -73.79 128.91 36.78 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.548 1.155 . . . . 74.43 110.969 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -98.03 127.68 36.15 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.542 1.151 . . . . 71.24 109.29 179.951 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . 0.566 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.04 -11.29 21.41 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.471 1.774 . . . . 72.34 110.995 179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -76.15 -19.28 58.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.476 1.11 . . . . 72.35 109.292 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . 0.66 ' HB2' HD22 ' A' ' 834' ' ' LEU . 2.6 mt-10 -83.14 -48.18 10.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.465 1.103 . . . . 72.44 110.293 179.961 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . 0.45 ' HG3' ' N ' ' A' ' 924' ' ' SER . 4.0 ptp -65.2 -37.9 88.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.452 1.095 . . . . 71.21 111.006 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . 0.45 ' N ' ' HG3' ' A' ' 923' ' ' MET . 9.6 m -94.53 167.15 11.67 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.122 . . . . 75.14 110.031 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 12.6 ttmm . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 72.32 109.326 179.981 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.353 -0.61 . . . . 65.11 109.353 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 4.4 p -98.37 146.66 25.47 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 71.02 109.983 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 3.6 mp0 -114.66 11.39 16.91 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 70.45 110.28 179.971 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 9.6 tt0 -53.88 134.69 42.79 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.525 1.141 . . . . 71.22 110.335 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.94 158.8 15.41 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 74.2 109.292 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 178.19 7.6 Favored 'Trans proline' 0 C--N 1.361 1.194 0 O-C-N 124.479 1.778 . . . . 64.5 110.971 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 1.1 mptm? -76.34 161.5 74.6 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.515 1.134 . . . . 73.35 109.263 -179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 134.35 17.65 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.472 1.775 . . . . 73.14 111.013 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.419 ' HA ' ' HD3' ' A' ' 801' ' ' PRO . 0.2 OUTLIER -122.89 136.04 26.43 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 70.1 109.297 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . 0.419 ' HD3' ' HA ' ' A' ' 800' ' ' VAL . 18.5 Cg_endo -74.93 -88.12 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.521 1.801 . . . . 70.44 111.048 179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -140.06 -170.11 2.89 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.458 1.099 . . . . 73.04 109.31 179.959 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . 0.47 ' NZ ' ' NE2' ' A' ' 912' ' ' HIS . 10.8 pttm -150.93 -179.07 6.97 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 65.34 109.325 179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 6.5 mt-10 -131.17 -53.95 1.04 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 61.13 110.3 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.589 ' ND2' ' HB2' ' A' ' 821' ' ' ALA . 3.0 t-20 -120.34 150.55 40.55 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.504 1.127 . . . . 74.25 109.239 -179.939 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.857 ' HD2' HG22 ' A' ' 894' ' ' VAL . 17.6 ttpt -138.56 150.86 46.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.466 1.104 . . . . 73.43 109.313 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.436 ' HG3' HD23 ' A' ' 816' ' ' LEU . 31.0 ttpt -97.96 156.56 16.57 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.508 1.13 . . . . 64.25 109.259 -179.958 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.414 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 5.1 mp -125.95 154.39 42.9 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.527 1.142 . . . . 71.32 109.298 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . 0.501 HD23 ' C ' ' A' ' 814' ' ' LYS . 3.1 mp -134.08 166.87 21.74 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 73.33 109.288 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.429 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.5 OUTLIER -104.36 107.91 19.06 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.508 1.13 . . . . 61.22 108.301 -179.989 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 1.2 tmt_? -44.6 -25.98 0.33 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.532 1.145 . . . . 72.45 110.306 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.494 ' HD2' ' CE1' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -42.84 -76.76 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 75.4 109.35 179.966 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 5.9 t -118.65 19.78 13.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.524 1.14 . . . . 74.24 108.295 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.501 ' C ' HD23 ' A' ' 809' ' ' LEU . 5.5 mmmm 51.52 70.4 0.55 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.519 1.137 . . . . 73.53 109.333 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . 0.401 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -136.9 144.64 43.61 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.477 1.111 . . . . 43.41 109.291 -179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.705 ' C ' HD13 ' A' ' 816' ' ' LEU . 0.8 OUTLIER -40.2 133.84 1.7 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.532 1.145 . . . . 74.11 109.264 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.516 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -118.37 -48.24 2.52 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 32.14 109.299 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 3.4 p -170.89 -173.07 1.25 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.481 1.113 . . . . 73.34 108.307 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . 0.446 ' O ' HG23 ' A' ' 823' ' ' VAL . 94.4 m-85 -131.75 142.39 49.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.129 . . . . 75.15 111.008 -179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.739 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.8 OUTLIER -58.78 -27.08 64.67 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.431 1.082 . . . . 61.31 110.403 -179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . 0.589 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -60.7 -18.89 56.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.47 1.106 . . . . 64.44 109.274 -179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . 0.416 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 0.9 OUTLIER -125.29 35.15 4.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.504 1.127 . . . . 62.45 109.309 179.967 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 0.57 HG22 ' CG2' ' A' ' 833' ' ' VAL . 4.9 t -110.14 129.62 64.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.449 1.093 . . . . 74.34 109.298 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . 0.673 ' HD2' HD11 ' A' ' 834' ' ' LEU . 9.8 mtt180 -145.23 133.59 21.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.449 1.093 . . . . 73.44 110.305 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.692 HG12 ' O ' ' A' ' 830' ' ' HIS . 1.9 m -101.7 155.91 4.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.484 1.115 . . . . 72.2 109.322 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.515 HG22 ' O ' ' A' ' 826' ' ' ILE . 9.1 mt -105.62 86.63 0.96 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.556 1.16 . . . . 71.11 109.258 -179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 6.5 mm-40 69.32 30.4 4.22 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.469 1.105 . . . . 64.35 110.252 179.965 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 27.0 mt-10 54.26 39.91 31.25 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.526 1.141 . . . . 50.42 110.306 -180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 33.2 m -114.25 -38.81 4.01 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 72.44 108.307 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 0.754 ' HB3' HG13 ' A' ' 886' ' ' VAL . 2.6 m80 -134.28 163.33 29.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.554 1.158 . . . . 72.31 109.579 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . 0.426 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 10.4 m-85 -125.18 108.41 11.74 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.469 1.106 . . . . 61.42 111.009 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . 0.719 HG23 ' O ' ' A' ' 885' ' ' PRO . 7.1 m -118.62 -174.81 2.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 74.13 110.397 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 0.707 ' H ' HG22 ' A' ' 832' ' ' THR . 2.7 t -144.32 162.45 14.72 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.545 1.153 . . . . 73.53 109.3 -179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.673 HD11 ' HD2' ' A' ' 824' ' ' ARG . 3.1 mt -125.63 171.1 10.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.474 1.109 . . . . 51.04 109.326 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 108.58 104.47 2.92 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.481 1.113 . . . . 72.12 111.02 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . 0.458 ' HA ' ' CG ' ' A' ' 839' ' ' LYS . 7.1 t70 -49.91 -25.56 3.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.532 0.784 . . . . 65.43 109.341 -179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -50.63 -41.98 55.7 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 1.122 . . . . 74.14 109.327 179.944 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 13.3 m-85 -85.44 -21.62 28.66 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.516 1.135 . . . . 71.32 110.999 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . 0.473 ' O ' ' CD1' ' A' ' 842' ' ' PHE . 61.9 mttt -57.64 -31.67 66.51 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.123 . . . . 74.51 109.282 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.4 pt-20 -94.01 -15.45 24.83 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 71.32 110.3 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 8.5 t -71.69 -21.84 61.73 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 71.13 108.274 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.473 ' CD1' ' O ' ' A' ' 839' ' ' LYS . 1.5 p90 -118.62 -169.9 1.8 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.502 1.126 . . . . 71.02 111.002 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.458 ' O ' ' CD2' ' A' ' 842' ' ' PHE . 3.4 m -150.55 175.49 0.85 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 73.55 109.264 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 1.1 t -134.86 141.74 46.44 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.547 1.155 . . . . 51.32 110.011 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . 0.499 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 5.7 mmm-85 -133.23 156.26 80.07 Favored Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.517 1.135 . . . . 64.52 110.27 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -88.77 0.0 OUTLIER 'Trans proline' 0 C--N 1.361 1.197 0 O-C-N 124.468 1.773 . . . . 73.43 110.999 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . 0.558 ' CD2' ' HD2' ' A' ' 848' ' ' PRO . 1.8 t60 65.77 150.47 0.12 Allowed Pre-proline 0 C--N 1.326 -0.456 0 O-C-N 124.512 1.133 . . . . 62.34 109.587 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . 0.558 ' HD2' ' CD2' ' A' ' 847' ' ' HIS . 18.4 Cg_endo -74.94 -165.67 0.3 Allowed 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.523 1.802 . . . . 72.42 110.996 179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 31.0 mtmm -110.52 108.27 58.28 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.54 1.15 . . . . 75.55 109.317 179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 -89.15 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.521 1.8 . . . . 74.33 111.011 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 4.1 tttm -67.15 158.98 29.9 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.534 1.146 . . . . 73.45 109.334 179.952 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 35.6 tt0 -121.3 -48.18 2.22 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.454 1.096 . . . . 72.12 110.302 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 62.3 t80 -73.87 106.84 5.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.466 1.104 . . . . 63.24 111.01 -179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 17.7 m -173.71 147.23 1.36 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.474 1.108 . . . . 62.53 110.04 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 6.2 t -40.1 -68.09 0.19 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.428 1.08 . . . . 73.33 109.974 -179.955 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . 0.538 ' CZ ' ' NE2' ' A' ' 830' ' ' HIS . 3.8 m-30 -102.42 170.61 7.95 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.542 1.151 . . . . 73.51 111.031 179.954 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 2.8 pt-20 -134.31 94.62 3.25 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.445 1.091 . . . . 73.42 110.277 -179.999 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . 0.413 ' HE3' ' N ' ' A' ' 858' ' ' LYS . 0.0 OUTLIER -61.72 168.13 3.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.512 1.133 . . . . 65.34 109.292 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 12.3 mmt85 -132.98 8.09 4.05 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.483 1.115 . . . . 73.55 110.3 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . 0.499 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -167.02 137.59 3.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 61.4 109.319 179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . 0.531 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 4.0 mptt -93.71 119.41 32.67 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.425 1.078 . . . . 65.4 109.324 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.477 HD11 ' HB2' ' A' ' 873' ' ' TRP . 1.4 pp -98.1 149.71 5.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.515 1.134 . . . . 54.42 109.311 -179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . 0.531 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 47.9 m-85 -145.51 175.42 10.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.493 1.12 . . . . 74.02 110.969 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . 0.434 ' HB3' ' CD2' ' A' ' 871' ' ' HIS . 14.1 p -74.02 139.46 44.75 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 71.15 108.358 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -74.3 -12.81 60.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.478 1.111 . . . . 62.24 109.324 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 12.2 mmm180 -52.67 -173.6 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.495 1.122 . . . . 75.5 110.298 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 70.6 mt-30 -66.34 -42.71 87.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.468 1.105 . . . . 75.41 110.27 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 34.1 m120 -44.23 141.59 1.76 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 73.14 109.294 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 61.6 m -111.19 -36.57 5.57 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 73.34 108.302 179.967 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 5.7 t -93.25 34.32 1.15 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 60.44 110.019 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . 0.494 ' CE1' ' HD2' ' A' ' 812' ' ' LYS . 2.3 t-160 -115.84 98.33 6.61 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.504 1.127 . . . . 74.11 109.596 179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . 0.439 ' HB2' ' CE2' ' A' ' 863' ' ' PHE . 36.5 t0 -103.89 134.03 47.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.119 . . . . 75.35 109.305 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.493 ' CD1' ' NE2' ' A' ' 871' ' ' HIS . 24.9 m0 -83.06 -49.07 9.91 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.512 1.133 . . . . 75.54 107.983 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . 0.737 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -164.32 -121.03 0.54 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.501 1.125 . . . . 71.12 110.951 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.737 HG23 ' O ' ' A' ' 874' ' ' GLY . 1.2 pp -163.82 144.24 2.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.5 0.764 . . . . 75.44 109.283 -179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.463 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 3.0 t60 -81.73 108.02 14.94 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 73.53 109.622 179.953 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.704 HG13 HD13 ' A' ' 875' ' ' ILE . 24.9 m -105.59 176.61 1.04 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.532 1.145 . . . . 65.54 109.326 179.964 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -133.3 134.27 43.65 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.55 1.156 . . . . 74.54 109.28 -179.972 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.573 ' CE2' ' OG1' ' A' ' 881' ' ' THR . 9.5 t80 -134.09 148.08 50.96 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.478 1.111 . . . . 73.33 110.993 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.39 -31.66 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 75.43 109.302 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . 0.573 ' OG1' ' CE2' ' A' ' 879' ' ' TYR . 21.6 m -69.37 -74.33 0.13 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.469 1.106 . . . . 73.22 110.412 179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . 0.551 ' CZ ' ' HB3' ' A' ' 920' ' ' PRO . 6.1 m-85 -150.57 172.45 15.48 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.491 1.119 . . . . 64.45 110.969 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 4.7 pm0 -102.72 102.34 12.5 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.127 . . . . 75.44 110.294 -179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.632 HG21 ' CZ ' ' A' ' 918' ' ' PHE . 1.1 pp -145.51 162.33 37.17 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.5 1.125 . . . . 74.54 109.291 -179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . 0.719 ' O ' HG23 ' A' ' 832' ' ' THR . 18.3 Cg_endo -75.0 138.03 22.49 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.481 1.779 . . . . 64.31 110.985 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 0.754 HG13 ' HB3' ' A' ' 830' ' ' HIS . 20.1 t -110.41 130.35 63.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.155 . . . . 72.32 109.267 179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . . . . . . . . . 13.7 mt -130.09 161.59 39.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.546 1.154 . . . . 54.43 109.297 179.97 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.417 ' O ' ' CZ ' ' A' ' 892' ' ' PHE . 0.6 OUTLIER -88.94 -174.89 4.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.477 1.111 . . . . 63.24 109.322 179.969 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.461 HD12 ' HA ' ' A' ' 908' ' ' TRP . 6.1 tt -91.16 -36.75 8.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 64.21 109.332 -179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.6 pt-20 -82.62 -5.46 58.83 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.115 . . . . 64.23 110.309 -179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -64.24 -38.0 89.49 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 64.12 110.018 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . 0.417 ' CZ ' ' O ' ' A' ' 888' ' ' LYS . 0.5 OUTLIER -129.77 167.24 18.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.134 . . . . 74.2 111.007 179.958 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.571 HG21 HE21 ' A' ' 902' ' ' GLN . 1.0 OUTLIER -99.63 163.7 2.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.472 1.107 . . . . 63.41 109.332 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.857 HG22 ' HD2' ' A' ' 806' ' ' LYS . 1.2 p -118.81 109.31 26.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 74.25 109.318 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . 0.425 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.3 tt0 -110.1 115.7 30.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 1.149 . . . . 73.24 110.317 -179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.417 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -73.46 143.4 46.68 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 1.129 . . . . 63.03 109.347 179.989 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -89.71 -16.07 8.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 63.02 109.312 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -91.3 -19.42 22.98 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.107 . . . . 62.22 109.24 -179.944 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . 0.982 ' OG1' HG12 ' A' ' 901' ' ' VAL . 5.0 p -117.6 -29.45 5.76 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 55.01 110.415 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.417 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 67.56 25.43 73.88 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.484 1.115 . . . . 62.01 111.007 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . 0.982 HG12 ' OG1' ' A' ' 899' ' ' THR . 7.2 p -111.55 133.37 57.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.456 0.739 . . . . 62.31 109.313 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . 0.571 HE21 HG21 ' A' ' 893' ' ' VAL . 8.2 pt20 -103.64 149.72 24.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.502 1.126 . . . . 55.43 110.3 179.966 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . 0.405 ' OG1' ' C ' ' A' ' 902' ' ' GLN . 2.4 m -154.01 141.46 19.73 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.487 1.117 . . . . 74.42 110.387 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -117.55 130.15 56.23 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 54.23 109.276 179.967 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 57.7 m-85 -98.45 -166.93 1.43 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 64.0 111.018 179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 13.2 m -128.0 -50.87 1.33 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.112 . . . . 51.14 109.956 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . 0.454 ' HD3' ' CZ3' ' A' ' 908' ' ' TRP . 0.2 OUTLIER -105.28 159.39 15.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 64.11 109.312 -179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . 0.461 ' HA ' HD12 ' A' ' 889' ' ' ILE . 0.8 OUTLIER -77.13 -15.87 59.38 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.988 -1.116 . . . . 51.41 107.988 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -49.52 -23.58 1.67 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.531 1.145 . . . . 72.41 109.309 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -91.99 35.55 0.98 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.477 1.111 . . . . 63.33 109.268 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 51.5 p90 -68.81 157.01 37.33 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 65.02 111.014 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . 0.47 ' NE2' ' NZ ' ' A' ' 803' ' ' LYS . 1.1 t60 -128.86 18.65 6.13 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.51 1.132 . . . . 74.53 109.638 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . 0.543 ' CE1' ' OG1' ' A' ' 820' ' ' THR . 4.7 m-85 -143.59 -177.24 5.3 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.458 1.099 . . . . 60.24 111.021 179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 21.4 pt-20 -128.02 168.15 15.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.537 1.148 . . . . 74.32 110.283 -179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . 0.654 ' HA ' HG23 ' A' ' 825' ' ' VAL . 0.0 OUTLIER -62.81 126.63 27.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.53 1.144 . . . . 74.33 109.317 179.992 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.701 HG23 ' HD2' ' A' ' 917' ' ' PRO . 11.6 mt -134.82 142.34 41.95 Favored Pre-proline 0 C--N 1.325 -0.464 0 O-C-N 124.504 1.127 . . . . 73.43 109.308 -179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.701 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.0 118.55 5.31 Favored 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.547 1.814 . . . . 60.23 111.023 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 0.653 ' CE1' HD21 ' A' ' 834' ' ' LEU . 3.5 t80 -52.57 99.47 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.554 1.159 . . . . 75.22 111.061 179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 -64.94 125.8 89.83 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.131 . . . . 45.25 109.337 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . 0.551 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.02 -19.55 17.69 Favored 'Trans proline' 0 C--N 1.36 1.167 0 O-C-N 124.524 1.802 . . . . 72.13 110.981 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.11 -15.73 62.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.497 1.123 . . . . 60.11 109.317 179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . 0.485 ' OE1' ' CZ ' ' A' ' 824' ' ' ARG . 1.4 mt-10 -102.52 -21.64 14.16 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.524 1.14 . . . . 74.44 110.327 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . 0.47 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 20.9 tpp -73.77 -32.56 63.85 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.578 1.174 . . . . 73.43 110.992 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 1.7 p -148.43 152.01 36.22 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.474 1.109 . . . . 72.03 110.033 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 21.8 ttpp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.544 1.152 . . . . 70.44 109.329 179.997 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.277 -0.638 . . . . 74.53 109.277 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 1.5 m -109.44 138.63 45.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.541 1.151 . . . . 74.44 109.946 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 45.1 mm-40 -93.38 4.21 54.34 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.489 1.118 . . . . 74.13 110.32 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 8.7 pt-20 -80.17 136.75 36.56 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.533 1.146 . . . . 73.01 110.285 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 2.0 mmpt? -68.51 159.62 80.42 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.472 1.108 . . . . 73.33 109.264 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.98 168.28 25.19 Favored 'Trans proline' 0 C--N 1.36 1.177 0 O-C-N 124.461 1.769 . . . . 73.21 111.015 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 12.4 mmtp -125.4 155.31 71.91 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.474 1.109 . . . . 72.31 109.305 179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.01 157.51 42.7 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.468 1.773 . . . . 73.41 111.022 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.417 ' HA ' ' HD3' ' A' ' 801' ' ' PRO . 0.2 OUTLIER -122.21 136.91 26.83 Favored Pre-proline 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 74.12 109.3 -179.972 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . 0.417 ' HD3' ' HA ' ' A' ' 800' ' ' VAL . 18.3 Cg_endo -75.0 -86.08 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.158 0 O-C-N 124.471 1.774 . . . . 73.14 111.022 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . 0.439 ' O ' ' CB ' ' A' ' 803' ' ' LYS . 0.7 OUTLIER -173.93 -175.49 1.06 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.127 . . . . 64.15 109.335 -179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . 0.439 ' CB ' ' O ' ' A' ' 802' ' ' ASP . 1.9 mttm 168.3 162.45 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.49 1.119 . . . . 75.34 109.293 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -114.09 -32.36 6.05 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 72.13 110.303 179.972 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.622 ' OD1' ' HB2' ' A' ' 821' ' ' ALA . 7.0 t30 -77.78 163.72 25.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.494 1.121 . . . . 72.24 109.318 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.749 ' HD2' HG22 ' A' ' 894' ' ' VAL . 0.9 OUTLIER -133.7 150.64 51.52 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.488 1.118 . . . . 62.54 109.295 -179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.465 ' O ' ' N ' ' A' ' 895' ' ' GLU . 27.5 ttmt -97.1 155.55 16.76 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.508 1.13 . . . . 71.21 109.326 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.57 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.9 mp -123.1 149.16 44.84 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.533 1.146 . . . . 72.44 109.299 179.985 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . 0.686 HD22 ' NE2' ' A' ' 902' ' ' GLN . 6.1 mp -129.66 170.37 13.88 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 1.142 . . . . 54.13 109.311 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.444 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.6 OUTLIER -104.8 108.17 19.52 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.496 1.122 . . . . 72.52 108.294 179.98 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 70.9 ttt180 -41.0 -28.09 0.07 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.463 1.102 . . . . 75.34 110.302 179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.514 ' CE ' ' N ' ' A' ' 812' ' ' LYS . 3.7 mmpt? -43.65 -78.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.149 . . . . 73.14 109.328 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 3.7 t -116.57 22.8 12.49 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.135 . . . . 55.25 108.287 179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.613 ' C ' HD23 ' A' ' 809' ' ' LEU . 5.7 mmmm 47.01 65.66 1.18 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.43 1.081 . . . . 72.5 109.3 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . 0.4 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -130.37 149.28 52.12 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.52 1.137 . . . . 64.45 109.296 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.562 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.5 tm? -40.12 132.04 1.95 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 74.41 109.295 179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.558 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -120.2 -41.33 2.64 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.14 . . . . 74.15 109.304 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . 0.498 ' SG ' ' CD1' ' A' ' 838' ' ' PHE . 1.0 OUTLIER -176.4 -169.68 0.31 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 61.24 108.294 -179.985 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . 0.972 ' O ' HG23 ' A' ' 823' ' ' VAL . 83.7 m-85 -131.11 147.65 52.64 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.47 1.106 . . . . 75.54 110.982 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.476 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.5 OUTLIER -70.1 -16.43 63.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.45 1.094 . . . . 70.44 110.404 179.95 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . 0.622 ' HB2' ' OD1' ' A' ' 805' ' ' ASN . . . -83.43 -16.19 46.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 62.0 109.275 -179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -108.27 -6.68 16.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 73.33 109.299 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 0.972 HG23 ' O ' ' A' ' 819' ' ' TYR . 77.4 t -82.08 138.63 19.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.128 . . . . 72.34 109.296 -179.993 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -147.65 139.03 23.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.526 1.141 . . . . 60.51 110.304 179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.703 HG12 ' HA ' ' A' ' 831' ' ' TYR . 0.8 OUTLIER -105.41 149.51 8.8 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.467 1.104 . . . . 75.41 109.295 -179.988 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.614 HG22 ' O ' ' A' ' 826' ' ' ILE . 4.0 mt -96.53 83.13 1.3 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.525 1.141 . . . . 71.32 109.281 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 13.1 mt-10 76.98 25.55 0.81 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.466 1.104 . . . . 73.01 110.255 179.943 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . 0.47 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 16.5 mt-10 57.41 31.83 20.83 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.466 1.104 . . . . 75.21 110.266 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 4.7 m -114.02 -38.59 4.15 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 73.11 108.268 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 1.165 ' CD2' HG13 ' A' ' 886' ' ' VAL . 1.4 t-160 -131.23 135.01 47.0 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.472 1.108 . . . . 75.34 109.63 179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . 0.928 ' CE2' HG11 ' A' ' 823' ' ' VAL . 0.9 OUTLIER -94.52 130.87 40.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 65.2 110.989 -179.963 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . 0.562 HG22 ' H ' ' A' ' 833' ' ' VAL . 2.6 m -141.68 -176.27 4.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.537 1.148 . . . . 74.53 110.399 179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 0.78 HG22 HG22 ' A' ' 823' ' ' VAL . 13.6 t -151.02 156.58 6.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.51 1.131 . . . . 61.11 109.341 -179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.47 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 0.7 OUTLIER -125.26 -176.54 3.61 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.548 1.155 . . . . 75.44 109.307 179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 96.78 135.68 8.65 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.48 1.113 . . . . 70.51 111.045 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -64.17 -27.19 68.9 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 0.794 . . . . 72.43 109.279 -179.943 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -60.17 -31.32 70.01 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.511 1.132 . . . . 55.35 109.33 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . 0.498 ' CD1' ' SG ' ' A' ' 818' ' ' CYS . 2.3 t80 -80.79 -32.66 35.31 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 74.21 111.001 -179.976 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 26.2 mtmt -59.39 -42.12 91.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 70.13 109.29 -179.974 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -84.58 -8.1 59.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 62.12 110.298 179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 4.1 t -78.67 -27.02 45.1 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.463 1.102 . . . . 73.34 108.3 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.479 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.4 OUTLIER -133.76 -170.42 2.5 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.103 . . . . 72.3 110.995 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.789 HG22 ' O ' ' A' ' 863' ' ' PHE . 4.0 m -152.26 161.8 2.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.105 . . . . 72.4 109.296 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.8 p -135.3 136.02 41.28 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.495 1.122 . . . . 73.43 109.976 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . 0.615 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 4.7 mmm-85 -128.26 152.3 77.71 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 72.1 110.294 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . 0.488 ' O ' ' CB ' ' A' ' 847' ' ' HIS . 18.4 Cg_endo -74.98 -162.45 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.493 1.786 . . . . 73.11 111.027 179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . 0.488 ' CB ' ' O ' ' A' ' 846' ' ' PRO . 2.0 m170 87.14 91.11 0.04 OUTLIER Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.561 1.163 . . . . 75.31 109.664 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 149.64 37.21 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.453 1.765 . . . . 71.32 111.027 -179.991 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 22.4 mmtt -79.43 160.78 69.44 Favored Pre-proline 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 75.13 109.299 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.96 -163.84 0.2 Allowed 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.452 1.764 . . . . 50.24 111.019 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 22.3 mtpp -47.69 108.89 0.18 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 70.33 109.303 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 68.1 mm-40 -148.76 150.76 33.65 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 75.32 110.3 -179.981 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 14.4 m-85 -104.35 134.66 47.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.464 1.103 . . . . 75.25 110.96 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 4.4 m -171.13 148.4 2.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.579 1.174 . . . . 74.14 110.011 179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 58.0 m -40.6 -72.13 0.07 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.163 . . . . 74.34 110.06 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . 0.427 ' CD2' ' CE1' ' A' ' 879' ' ' TYR . 21.5 m-85 -95.48 179.48 5.14 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.486 1.116 . . . . 74.34 110.999 179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 5.4 mt-10 -99.52 135.4 40.98 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 45.13 110.276 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 11.8 ptpt -122.85 130.59 53.06 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.501 1.125 . . . . 72.15 109.296 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 40.6 mtt180 -131.65 15.63 4.88 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 74.41 110.293 -179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . 0.817 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -156.83 140.03 15.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.515 1.134 . . . . 63.54 109.274 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . 0.558 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 0.0 OUTLIER -99.31 139.53 34.83 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 73.2 109.327 179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.473 HG21 ' HB3' ' A' ' 885' ' ' PRO . 1.0 OUTLIER -102.42 139.6 23.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 74.34 109.339 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . 0.789 ' O ' HG22 ' A' ' 843' ' ' VAL . 27.3 m-85 -141.55 152.7 44.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.46 1.1 . . . . 73.23 110.957 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . 0.575 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 1.6 m -60.15 138.61 57.87 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 74.23 108.33 179.96 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -74.94 -15.26 60.69 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.486 1.116 . . . . 73.41 109.272 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 16.1 mmm180 -65.01 -173.27 0.11 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.538 1.149 . . . . 73.3 110.29 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 17.4 tt0 -46.19 -43.87 15.58 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.517 1.136 . . . . 73.25 110.287 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 10.1 m120 -74.11 102.21 4.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.486 1.117 . . . . 54.41 109.289 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 17.6 m -108.34 -20.52 13.1 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.127 . . . . 72.41 108.297 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 19.8 m -90.93 22.41 3.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.142 . . . . 71.23 109.96 -179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 2.6 t-80 -127.99 116.64 20.37 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.519 1.137 . . . . 74.12 109.624 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . 0.563 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 1.9 p-10 -103.92 139.77 38.63 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.473 1.108 . . . . 61.45 109.316 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.575 ' HE1' ' N ' ' A' ' 864' ' ' CYS . 0.0 OUTLIER -120.6 0.47 10.45 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.509 1.131 . . . . 75.41 108.013 -179.99 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . 0.748 ' HA3' HD13 ' A' ' 887' ' ' ILE . . . -160.81 -165.43 17.57 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.475 1.109 . . . . 54.33 110.975 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.61 ' O ' HD12 ' A' ' 875' ' ' ILE . 1.4 pp -146.34 140.37 20.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.47 0.747 . . . . 70.34 109.305 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.817 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 2.1 t60 -81.79 116.14 21.34 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 64.54 109.555 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.445 HG22 ' O ' ' A' ' 884' ' ' ILE . 2.9 m -119.1 -173.44 0.72 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.433 1.083 . . . . 63.01 109.33 179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 1.3 tmtm? -156.0 132.91 10.51 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.572 1.17 . . . . 65.14 109.304 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.523 ' CE2' HD11 ' A' ' 884' ' ' ILE . 11.4 m-85 -113.73 164.3 13.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.495 1.122 . . . . 72.33 110.976 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 18.2 mmmt -65.9 -11.48 47.4 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.521 1.138 . . . . 75.03 109.282 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . 0.432 ' OG1' ' N ' ' A' ' 882' ' ' PHE . 19.2 p -99.5 -59.76 1.66 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.495 1.122 . . . . 74.54 110.342 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . 0.552 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 44.0 m-85 -144.4 164.27 31.33 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.503 1.127 . . . . 70.43 111.024 -179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . 0.475 ' O ' HG23 ' A' ' 884' ' ' ILE . 10.5 pt-20 -113.86 115.9 28.46 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.516 1.135 . . . . 75.34 110.312 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.714 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 1.2 pp -156.8 161.54 29.33 Favored Pre-proline 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.143 . . . . 72.41 109.263 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . 0.473 ' HB3' HG21 ' A' ' 862' ' ' ILE . 18.2 Cg_endo -75.0 158.29 42.28 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.491 1.785 . . . . 75.11 111.002 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 1.165 HG13 ' CD2' ' A' ' 830' ' ' HIS . 2.7 t -116.24 129.35 72.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.095 . . . . 71.34 109.256 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.754 HG21 ' CE2' ' A' ' 892' ' ' PHE . 4.7 mm -123.77 167.37 17.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.511 1.132 . . . . 71.54 109.26 -179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.471 ' N ' HG22 ' A' ' 887' ' ' ILE . 0.0 OUTLIER -120.51 178.16 4.78 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 63.35 109.298 -179.97 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.565 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 0.9 OUTLIER -78.84 -29.28 14.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.543 1.152 . . . . 72.51 109.275 -179.975 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -90.98 30.58 1.19 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.552 1.158 . . . . 72.25 110.284 -179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . 0.483 ' OG ' ' CG2' ' A' ' 887' ' ' ILE . 1.2 p -106.17 -47.95 3.7 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 74.41 109.99 179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . 0.754 ' CE2' HG21 ' A' ' 887' ' ' ILE . 0.3 OUTLIER -130.93 166.13 21.6 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.512 1.133 . . . . 73.14 110.983 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.44 HG21 ' NE2' ' A' ' 902' ' ' GLN . 1.0 OUTLIER -95.02 169.78 1.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.107 . . . . 65.44 109.321 179.967 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.749 HG22 ' HD2' ' A' ' 806' ' ' LYS . 1.2 p -121.56 109.07 23.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.527 1.142 . . . . 73.53 109.311 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . 0.67 ' CB ' HD13 ' A' ' 809' ' ' LEU . 1.7 tm-20 -106.51 115.82 30.87 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 63.51 110.278 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.438 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -72.51 143.21 48.45 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.56 1.162 . . . . 55.51 109.281 179.996 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -89.72 -15.27 8.83 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.541 1.151 . . . . 72.02 109.319 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -92.16 -19.08 22.63 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.488 1.117 . . . . 53.1 109.301 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . 1.004 ' OG1' HG12 ' A' ' 901' ' ' VAL . 4.5 p -118.38 -29.53 5.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.551 1.157 . . . . 64.02 110.401 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.438 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 67.56 24.89 73.95 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.454 1.097 . . . . 73.13 111.012 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . 1.004 HG12 ' OG1' ' A' ' 899' ' ' THR . 7.3 p -111.75 138.56 39.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.495 0.762 . . . . 73.22 109.327 -179.978 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . 0.686 ' NE2' HD22 ' A' ' 809' ' ' LEU . 11.9 mt-30 -92.22 154.02 18.92 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.523 1.139 . . . . 63.12 110.322 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 10.4 m -154.3 133.07 12.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 75.4 110.431 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -110.23 103.65 12.36 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.489 1.118 . . . . 44.45 109.333 179.957 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . 0.526 ' CB ' ' CD1' ' A' ' 889' ' ' ILE . 22.4 m-85 -66.44 -168.26 0.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.535 1.147 . . . . 75.25 111.005 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 6.3 t -124.42 -52.24 1.73 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.511 1.132 . . . . 55.43 109.991 -179.95 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . 0.478 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -134.56 152.71 51.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.555 1.159 . . . . 73.45 109.286 -179.979 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . 0.565 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 4.0 m-90 -53.78 -24.98 16.98 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 108.003 -1.11 . . . . 75.51 108.003 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 7.7 ptpt -56.39 -38.45 71.52 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.582 1.176 . . . . 62.3 109.324 179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 18.7 t0 -67.9 -22.15 65.1 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.117 . . . . 64.31 109.315 179.94 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -74.88 155.62 37.29 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.519 1.137 . . . . 74.3 111.016 179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 5.3 t60 -125.3 32.12 5.43 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.486 1.116 . . . . 74.32 109.605 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 0.5 OUTLIER -67.42 -165.79 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.513 1.133 . . . . 45.55 111.014 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.9 pt-20 -142.94 169.82 16.84 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.526 1.141 . . . . 62.01 110.328 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . 0.47 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 1.2 ptmm? -87.11 127.08 35.13 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 73.54 109.299 -179.981 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.473 ' CG2' ' HD2' ' A' ' 917' ' ' PRO . 17.0 mt -135.14 139.96 33.34 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.481 1.113 . . . . 73.33 109.286 -179.984 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.473 ' HD2' ' CG2' ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.03 121.13 6.38 Favored 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.525 1.803 . . . . 73.13 110.987 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 0.714 ' HZ ' HG21 ' A' ' 884' ' ' ILE . 3.9 t80 -66.06 95.23 0.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.448 1.093 . . . . 71.34 110.962 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -73.78 133.93 78.99 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.12 . . . . 74.1 109.287 -179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . 0.552 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -74.97 -19.2 18.15 Favored 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.428 1.752 . . . . 74.53 111.032 -179.998 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -65.72 -20.67 66.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.434 1.084 . . . . 65.41 109.33 179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -86.46 -34.97 19.92 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 72.33 110.305 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . 0.464 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 5.6 ttm -65.68 -36.17 82.86 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 55.4 111.031 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 1.3 p -97.41 166.75 11.39 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.521 1.138 . . . . 61.1 109.989 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 6.2 ttpp . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 74.41 109.276 -179.976 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 24.9 t70 . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.26 -0.644 . . . . 74.44 109.26 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 0.7 OUTLIER -120.62 159.47 25.21 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 64.32 109.994 179.962 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 56.7 mt-30 -115.77 16.05 16.36 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.499 1.124 . . . . 71.43 110.289 -179.982 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 13.6 tt0 -104.19 120.1 40.4 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.483 1.114 . . . . 65.34 110.247 -179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 21.3 mmtt -71.39 155.81 92.34 Favored Pre-proline 0 C--N 1.324 -0.504 0 O-C-N 124.516 1.135 . . . . 74.5 109.283 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 158.64 42.08 Favored 'Trans proline' 0 C--N 1.361 1.211 0 O-C-N 124.497 1.788 . . . . 64.51 110.994 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . 0.41 ' N ' ' HD3' ' A' ' 798' ' ' LYS . 0.0 OUTLIER -126.66 157.98 69.33 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 71.41 109.296 179.994 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 -177.43 3.45 Favored 'Trans proline' 0 C--N 1.36 1.168 0 O-C-N 124.469 1.773 . . . . 73.03 111.01 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.749 HG22 ' HD2' ' A' ' 801' ' ' PRO . 0.3 OUTLIER -116.93 144.26 33.14 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.499 1.125 . . . . 62.21 109.305 179.979 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . 0.749 ' HD2' HG22 ' A' ' 800' ' ' VAL . 18.3 Cg_endo -75.0 -83.36 0.0 OUTLIER 'Trans proline' 0 C--N 1.361 1.192 0 O-C-N 124.464 1.77 . . . . 71.14 111.041 179.97 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 40.8 p-10 -58.34 -172.83 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.5 1.125 . . . . 63.44 109.321 179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 13.1 mttp -47.0 171.32 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.492 1.12 . . . . 65.35 109.322 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 25.9 mt-10 -83.0 58.07 4.21 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.483 1.114 . . . . 71.51 110.258 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.585 ' ND2' ' HB2' ' A' ' 821' ' ' ALA . 2.6 t-20 -110.86 146.94 35.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.555 1.16 . . . . 71.12 109.282 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.744 ' H ' HG22 ' A' ' 820' ' ' THR . 16.2 ttpt -134.47 150.94 50.87 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 74.35 109.331 179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.53 ' HG3' HD23 ' A' ' 816' ' ' LEU . 24.4 ttpt -96.67 156.32 16.39 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.519 1.137 . . . . 74.22 109.31 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.877 ' HG ' HG13 ' A' ' 894' ' ' VAL . 5.8 mp -127.53 145.41 50.86 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.122 . . . . 72.12 109.332 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . 0.412 ' HG ' ' N ' ' A' ' 816' ' ' LEU . 6.7 mp -124.13 168.74 12.49 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.498 1.124 . . . . 65.4 109.293 -179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.442 ' O ' ' N ' ' A' ' 814' ' ' LYS . 3.9 t -103.98 118.75 37.41 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.497 1.123 . . . . 73.21 108.308 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . 0.52 ' HG3' HD22 ' A' ' 904' ' ' LEU . 1.2 tmt_? -56.42 -15.72 4.6 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.459 1.099 . . . . 74.3 110.3 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.461 ' HB2' ' CE1' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -54.91 -74.22 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.498 1.124 . . . . 75.41 109.293 179.997 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . 0.403 ' N ' ' HG3' ' A' ' 812' ' ' LYS . 63.7 m -119.22 23.18 11.46 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 1.129 . . . . 73.31 108.3 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.442 ' N ' ' O ' ' A' ' 810' ' ' CYS . 1.9 mmmm 46.23 71.47 0.29 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 73.45 109.274 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -141.21 146.68 37.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.487 1.117 . . . . 65.32 109.306 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.709 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.0 OUTLIER -40.2 138.87 0.8 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.436 1.085 . . . . 73.11 109.292 179.96 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.565 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -125.95 -48.08 1.63 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 73.34 109.276 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -167.77 -174.34 2.41 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.539 1.149 . . . . 61.41 108.312 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . 0.97 ' O ' HG23 ' A' ' 823' ' ' VAL . 90.0 m-85 -131.55 143.35 50.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 73.1 111.018 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.744 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -60.36 -26.22 66.45 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.551 1.157 . . . . 64.21 110.382 -179.994 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . 0.585 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -66.94 -17.18 64.79 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.493 1.121 . . . . 61.22 109.268 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 66.3 m-20 -110.22 -26.79 9.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 74.1 109.359 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 0.97 HG23 ' O ' ' A' ' 819' ' ' TYR . 15.0 t -73.44 110.54 7.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.504 1.127 . . . . 51.12 109.292 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . 0.453 ' CZ ' HD13 ' A' ' 916' ' ' ILE . 9.4 mmt180 -125.32 136.71 53.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.479 1.112 . . . . 73.53 110.291 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.728 HG12 ' O ' ' A' ' 830' ' ' HIS . 2.1 m -101.78 143.01 15.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 73.52 109.344 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.633 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.7 mt -80.34 85.29 1.37 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.135 . . . . 75.21 109.331 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 6.1 mm-40 54.44 27.71 8.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.535 1.147 . . . . 62.5 110.291 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 23.3 mt-10 73.16 44.31 0.34 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.464 1.102 . . . . 65.33 110.268 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 3.1 t -115.68 -40.98 3.28 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 72.43 108.34 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 0.728 ' O ' HG12 ' A' ' 825' ' ' VAL . 5.4 m170 -138.3 164.09 30.14 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.526 1.142 . . . . 71.14 109.611 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . 0.594 ' OH ' ' CD1' ' A' ' 913' ' ' PHE . 0.1 OUTLIER -124.92 101.98 7.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.417 1.073 . . . . 70.4 110.972 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . 0.699 HG21 ' HE2' ' A' ' 918' ' ' PHE . 10.3 t -130.26 -172.0 2.68 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.498 1.124 . . . . 74.24 110.33 -179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 0.799 HG22 HG22 ' A' ' 823' ' ' VAL . 22.6 t -141.72 151.59 19.09 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.488 1.118 . . . . 74.22 109.272 -179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.847 HD22 ' CE1' ' A' ' 918' ' ' PHE . 4.7 mt -101.93 -176.1 3.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.475 1.11 . . . . 65.01 109.313 179.985 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 80.36 136.02 1.58 Allowed Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.515 1.135 . . . . 63.23 111.0 -179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 2.3 p30 -67.22 -18.65 65.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.516 0.774 . . . . 63.52 109.329 179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -61.94 -32.44 72.86 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.468 1.105 . . . . 74.4 109.255 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . 0.449 ' CD2' ' HB ' ' A' ' 833' ' ' VAL . 5.9 t80 -82.7 -23.28 34.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.522 1.139 . . . . 74.42 111.011 -179.988 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . 0.427 ' NZ ' ' O ' ' A' ' 924' ' ' SER . 48.4 mttt -64.18 -38.45 91.11 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.492 1.12 . . . . 73.34 109.275 -179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -83.91 -8.66 59.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.506 1.129 . . . . 72.14 110.309 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 33.1 m -76.93 -24.76 52.4 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 63.15 108.31 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.548 ' CD2' ' N ' ' A' ' 843' ' ' VAL . 1.7 p90 -128.39 -170.18 2.21 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.498 1.123 . . . . 74.23 111.015 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.548 ' N ' ' CD2' ' A' ' 842' ' ' PHE . 4.5 m -152.46 162.28 2.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.517 1.136 . . . . 72.23 109.277 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 11.1 p -138.79 126.05 21.52 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.491 1.119 . . . . 73.21 110.015 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 9.6 mmm-85 -115.33 148.74 41.48 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.45 1.094 . . . . 72.22 110.28 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . 0.513 ' O ' ' CG ' ' A' ' 847' ' ' HIS . 18.2 Cg_endo -75.02 136.55 20.5 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.515 1.797 . . . . 75.55 110.98 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . 0.513 ' CG ' ' O ' ' A' ' 846' ' ' PRO . 32.1 m80 -161.95 154.56 16.82 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.444 1.09 . . . . 72.42 109.597 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -168.17 0.49 Allowed 'Trans proline' 0 C--N 1.359 1.131 0 O-C-N 124.477 1.777 . . . . 72.25 110.994 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 31.1 ttpt -123.43 108.29 31.61 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 65.43 109.292 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 -67.31 0.02 OUTLIER 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.461 1.769 . . . . 72.41 110.997 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 8.7 ptpp? -77.95 136.9 38.07 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 75.11 109.309 179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 5.7 pt20 -116.37 23.72 11.89 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.446 1.091 . . . . 70.01 110.34 179.957 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . 0.511 ' CD1' ' N ' ' A' ' 853' ' ' PHE . 0.7 OUTLIER -129.53 103.64 7.0 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.471 1.107 . . . . 73.23 110.967 -179.941 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 5.1 t -176.34 166.85 2.83 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.489 1.118 . . . . 72.43 109.975 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 74.6 m -58.68 -74.91 0.06 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.521 1.138 . . . . 42.34 110.012 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . 0.447 ' CE2' ' CE1' ' A' ' 830' ' ' HIS . 10.5 m-85 -83.11 -176.78 6.5 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 63.44 111.037 179.953 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -120.12 121.97 40.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 62.03 110.298 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . 0.441 ' CB ' HG12 ' A' ' 877' ' ' VAL . 0.0 OUTLIER -110.22 132.05 54.51 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.482 1.114 . . . . 55.41 109.284 180.0 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 38.8 ttp85 -132.16 21.94 4.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.478 1.111 . . . . 72.42 110.317 179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . 0.594 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -170.55 148.44 3.08 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 71.24 109.283 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . 0.673 ' HG3' HG22 ' A' ' 875' ' ' ILE . 2.3 mppt? -109.38 128.8 55.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.488 1.118 . . . . 75.41 109.301 -179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.467 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.1 pp -99.28 148.22 6.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.437 0 O-C-N 124.508 1.13 . . . . 72.14 109.357 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . 0.515 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 28.6 m-85 -142.71 171.64 13.78 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 72.13 111.036 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . 0.488 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 4.5 t -69.55 148.4 49.49 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 74.4 108.327 179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -89.69 -23.65 21.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 1.136 . . . . 72.41 109.301 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 9.0 mmt180 -55.32 -176.61 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.465 1.103 . . . . 75.41 110.26 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 60.9 tt0 -54.57 -19.22 5.52 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 70.13 110.253 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . 0.412 ' HB3' ' CB ' ' A' ' 871' ' ' HIS . 3.2 m120 -63.24 121.14 12.96 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.505 1.128 . . . . 62.32 109.339 179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 7.2 p -109.24 -45.8 3.68 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 65.15 108.301 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 4.4 m -91.39 34.4 0.96 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.505 1.128 . . . . 71.14 109.968 -179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . 0.461 ' CE1' ' HB2' ' A' ' 812' ' ' LYS . 7.9 t-80 -125.18 111.26 15.08 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.521 1.138 . . . . 71.43 109.611 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 7.3 p-10 -103.78 127.77 51.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.119 . . . . 63.2 109.28 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.527 ' CH2' ' HB1' ' A' ' 817' ' ' ALA . 30.1 m0 -81.81 -53.59 6.06 Favored 'General case' 0 C--N 1.325 -0.468 0 N-CA-C 108.01 -1.107 . . . . 73.3 108.01 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -155.17 -149.7 5.37 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.496 1.123 . . . . 55.41 110.98 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.673 HG22 ' HG3' ' A' ' 861' ' ' LYS . 1.6 pp -126.7 171.95 14.56 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.528 0.781 . . . . 62.51 109.337 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.594 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.8 t60 -107.25 128.42 54.41 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.481 1.113 . . . . 73.42 109.581 -179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.52 HG22 HG12 ' A' ' 886' ' ' VAL . 1.4 m -149.56 -179.19 0.52 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 65.12 109.302 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 3.2 ttpm? -139.05 159.3 42.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 72.22 109.289 -179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.559 ' CE2' HG21 ' A' ' 826' ' ' ILE . 6.0 t80 -131.75 153.41 50.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 73.23 111.018 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 28.2 mmtp -40.51 -35.74 0.49 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.515 1.135 . . . . 64.31 109.257 -179.962 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . 0.453 HG23 ' CE2' ' A' ' 879' ' ' TYR . 66.8 p -70.15 -75.03 0.12 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.508 1.13 . . . . 71.12 110.401 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . 0.542 ' CE1' ' HB3' ' A' ' 920' ' ' PRO . 98.4 m-85 -142.35 173.11 11.83 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 64.54 111.007 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . 0.461 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 6.3 pt-20 -99.26 108.68 21.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.132 . . . . 73.22 110.302 179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.476 HG21 ' HE2' ' A' ' 923' ' ' MET . 1.2 pp -149.37 154.89 39.19 Favored Pre-proline 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 73.23 109.291 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 150.35 37.96 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.491 1.785 . . . . 75.11 111.02 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 0.52 HG12 HG22 ' A' ' 877' ' ' VAL . 0.2 OUTLIER -115.18 126.43 72.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.532 1.145 . . . . 64.45 109.248 -179.929 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.594 ' CG2' ' CB ' ' A' ' 891' ' ' SER . 29.6 mt -111.67 168.7 4.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.545 1.153 . . . . 62.34 109.257 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.523 ' N ' HG22 ' A' ' 887' ' ' ILE . 4.4 pttm -106.93 -172.1 2.01 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 72.32 109.329 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.477 ' CD1' ' O ' ' A' ' 907' ' ' LYS . 2.2 tt -85.06 -32.64 7.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.549 1.156 . . . . 74.53 109.306 -179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 3.6 pt-20 -90.63 35.01 0.88 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.476 1.11 . . . . 74.43 110.303 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . 0.594 ' CB ' ' CG2' ' A' ' 887' ' ' ILE . 1.5 t -102.14 -31.15 10.74 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.48 1.112 . . . . 73.23 110.036 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . 0.44 ' CD1' HD23 ' A' ' 808' ' ' LEU . 2.1 p90 -157.06 166.7 32.57 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 70.41 111.022 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.75 ' CG1' HD23 ' A' ' 904' ' ' LEU . 1.2 m -95.49 166.8 1.76 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 62.05 109.323 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.877 HG13 ' HG ' ' A' ' 808' ' ' LEU . 1.3 t -126.23 113.76 35.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 64.33 109.35 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 5.4 tt0 -115.81 123.09 47.34 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.448 1.092 . . . . 74.01 110.321 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.469 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -71.0 142.6 50.95 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.1 . . . . 71.3 109.283 -179.962 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.64 -6.58 10.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.579 1.175 . . . . 73.21 109.293 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -96.75 -6.58 35.95 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.514 1.134 . . . . 74.34 109.335 179.972 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . 0.488 ' OG1' HG23 ' A' ' 901' ' ' VAL . 1.8 p -141.55 -47.42 0.38 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 61.14 110.431 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.469 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 95.12 15.52 44.49 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.492 1.12 . . . . 53.3 110.988 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . 0.488 HG23 ' OG1' ' A' ' 899' ' ' THR . 22.4 t -84.46 110.73 19.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.509 0.77 . . . . 65.42 109.296 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 13.6 pt20 -91.35 149.76 21.59 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.523 1.139 . . . . 75.45 110.298 -179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . 0.413 ' CG2' ' CE1' ' A' ' 905' ' ' TYR . 18.5 m -152.13 153.55 34.1 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.479 1.112 . . . . 65.24 110.383 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . 0.75 HD23 ' CG1' ' A' ' 893' ' ' VAL . 0.3 OUTLIER -136.11 120.1 17.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.466 1.104 . . . . 65.22 109.294 -179.983 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . 0.413 ' CE1' ' CG2' ' A' ' 903' ' ' THR . 24.0 m-85 -103.69 172.82 6.59 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.584 1.177 . . . . 73.21 110.984 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -137.3 26.87 2.88 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.523 1.139 . . . . 64.25 110.034 179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . 0.479 ' HA ' ' CE ' ' A' ' 907' ' ' LYS . 0.2 OUTLIER -158.29 130.01 6.73 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.565 1.166 . . . . 75.24 109.296 179.955 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . 0.589 ' HA ' ' CE1' ' A' ' 911' ' ' PHE . 4.1 m-90 -59.88 -24.22 64.09 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 74.42 108.033 179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 18.8 pttt -56.31 -19.06 12.67 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 1.136 . . . . 54.45 109.254 -179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 12.5 m-20 -94.8 23.68 5.29 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.444 1.09 . . . . 70.42 109.319 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . 0.589 ' CE1' ' HA ' ' A' ' 908' ' ' TRP . 2.5 m-30 -74.27 136.09 42.64 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.508 1.13 . . . . 75.01 110.979 -179.967 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 42.1 t60 -131.23 13.08 5.12 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.543 1.152 . . . . 74.5 109.595 179.976 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . 0.594 ' CD1' ' OH ' ' A' ' 831' ' ' TYR . 6.0 m-85 -86.31 -172.51 4.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 1.13 . . . . 71.32 110.981 -179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 4.1 pt-20 -133.99 141.97 47.47 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.468 1.105 . . . . 73.05 110.306 179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 9.6 ptpt -64.48 110.84 2.43 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 75.04 109.319 -179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.659 HG23 ' HD2' ' A' ' 917' ' ' PRO . 40.1 mt -120.54 141.44 32.17 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.548 1.155 . . . . 71.04 109.266 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.659 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.02 140.65 25.64 Favored 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.545 1.813 . . . . 70.43 111.018 179.972 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 0.847 ' CE1' HD22 ' A' ' 834' ' ' LEU . 0.3 OUTLIER -86.36 114.85 23.48 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 75.5 111.004 -179.975 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -86.5 134.07 38.79 Favored Pre-proline 0 C--N 1.325 -0.482 0 O-C-N 124.453 1.096 . . . . 73.21 109.274 -179.986 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . 0.542 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.2 Cg_endo -75.01 -11.57 21.46 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.487 1.783 . . . . 72.23 110.993 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -73.21 -27.23 61.49 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.499 1.124 . . . . 73.13 109.326 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . 0.443 ' OE2' HD12 ' A' ' 834' ' ' LEU . 0.3 OUTLIER -83.21 -50.15 8.73 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.508 1.13 . . . . 75.01 110.277 -179.988 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . 0.528 ' CG ' ' CE1' ' A' ' 918' ' ' PHE . 8.4 mtt -40.44 -46.73 2.48 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.515 1.134 . . . . 73.33 110.998 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . 0.427 ' O ' ' NZ ' ' A' ' 839' ' ' LYS . 66.7 m -42.27 162.56 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.476 1.11 . . . . 65.43 109.98 -179.983 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 18.5 ttmm . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 63.12 109.307 179.965 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 9.6 t70 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 109.311 -0.625 . . . . 74.14 109.311 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 26.6 m -74.81 167.56 21.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 62.25 109.964 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 1.1 mp0 -121.41 20.9 11.17 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.489 1.118 . . . . 61.23 110.284 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 22.6 tt0 -81.31 139.7 35.23 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.507 1.129 . . . . 74.21 110.322 -179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 34.1 mttt -132.97 161.07 66.0 Favored Pre-proline 0 C--N 1.325 -0.461 0 O-C-N 124.45 1.094 . . . . 70.02 109.3 -179.975 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.0 171.08 19.02 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.469 1.773 . . . . 75.21 110.945 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -77.31 155.65 81.81 Favored Pre-proline 0 C--N 1.325 -0.476 0 O-C-N 124.495 1.122 . . . . 70.42 109.332 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 -178.65 4.32 Favored 'Trans proline' 0 C--N 1.36 1.144 0 O-C-N 124.498 1.788 . . . . 72.02 110.986 179.991 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.871 HG22 ' HD2' ' A' ' 801' ' ' PRO . 0.3 OUTLIER -91.82 147.86 35.88 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 62.1 109.296 179.958 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . 0.871 ' HD2' HG22 ' A' ' 800' ' ' VAL . 18.3 Cg_endo -75.04 -72.99 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.521 1.8 . . . . 61.51 111.028 179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 1.7 m-20 -148.54 142.12 25.44 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 75.35 109.314 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . 0.672 ' NZ ' ' HB3' ' A' ' 898' ' ' ALA . 15.8 mttm -149.2 172.29 15.08 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 74.34 109.281 -179.954 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 2.3 mp0 -133.43 -70.39 0.53 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.558 1.161 . . . . 71.52 110.268 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.452 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.8 t-20 -112.18 147.89 35.22 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.466 1.104 . . . . 72.42 109.278 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.724 ' H ' HG22 ' A' ' 820' ' ' THR . 1.4 ttpm? -136.28 150.36 48.88 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.515 1.134 . . . . 74.23 109.332 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.815 ' HG3' HD23 ' A' ' 816' ' ' LEU . 16.0 ttpt -98.13 150.4 21.49 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 73.31 109.292 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.796 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.4 mp -123.11 150.71 42.88 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.097 . . . . 74.4 109.301 179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . 0.422 HD13 ' CB ' ' A' ' 895' ' ' GLU . 6.1 mp -127.12 163.67 23.3 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.538 1.149 . . . . 72.21 109.282 -179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.447 ' O ' ' N ' ' A' ' 814' ' ' LYS . 4.1 t -104.42 111.66 24.41 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.479 1.112 . . . . 61.2 108.322 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . 0.592 ' CD ' ' CD2' ' A' ' 904' ' ' LEU . 2.9 tpt180 -45.93 -24.94 0.46 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.137 . . . . 72.14 110.342 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.427 ' HE2' ' CD2' ' A' ' 871' ' ' HIS . 12.9 mmmt -44.4 -78.94 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.437 1.086 . . . . 74.31 109.281 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 3.9 m -114.65 19.35 16.1 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 74.52 108.333 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.447 ' N ' ' O ' ' A' ' 810' ' ' CYS . 5.3 mmmm 49.35 71.13 0.41 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 65.54 109.283 179.952 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -142.89 148.71 37.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 42.13 109.3 -179.952 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.815 HD23 ' HG3' ' A' ' 807' ' ' LYS . 1.5 tm? -40.2 130.36 2.19 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.51 1.131 . . . . 70.14 109.308 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . . . . . . . . . . . -115.17 -40.81 3.4 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 75.13 109.321 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -174.12 -173.62 0.82 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.155 . . . . 74.23 108.328 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 81.0 m-85 -131.31 147.86 52.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 62.54 111.014 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.935 ' O ' HG12 ' A' ' 823' ' ' VAL . 0.7 OUTLIER -66.42 -22.62 66.23 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.525 1.141 . . . . 51.41 110.375 -179.979 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . 0.403 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -73.59 -4.46 34.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.506 1.129 . . . . 30.01 109.26 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -122.47 1.97 9.59 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 64.11 109.254 179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 0.935 HG12 ' O ' ' A' ' 820' ' ' THR . 4.8 p -83.74 141.98 14.07 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.522 0 O-C-N 124.482 1.114 . . . . 74.31 109.335 179.95 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . 0.483 ' HG3' HD11 ' A' ' 834' ' ' LEU . 22.0 mmt85 -151.61 117.52 5.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.519 1.137 . . . . 73.11 110.291 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.586 HG12 ' O ' ' A' ' 830' ' ' HIS . 4.1 m -91.91 145.66 7.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 74.3 109.297 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.662 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.3 mt -91.04 83.13 2.01 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.489 1.118 . . . . 64.12 109.29 179.962 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 53.8 mt-10 64.62 33.67 10.48 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.495 1.122 . . . . 70.2 110.311 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 12.0 mt-10 58.36 41.47 23.0 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.507 1.13 . . . . 61.13 110.298 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 6.7 t -112.29 -37.8 4.9 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.476 1.11 . . . . 75.24 108.321 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 0.586 ' O ' HG12 ' A' ' 825' ' ' VAL . 0.2 OUTLIER -141.59 163.6 32.48 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.547 1.154 . . . . 54.21 109.599 179.975 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . 0.911 ' CE2' HG21 ' A' ' 823' ' ' VAL . 2.0 t80 -119.22 106.47 12.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 75.54 111.005 179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . 0.45 ' OG1' ' N ' ' A' ' 833' ' ' VAL . 0.2 OUTLIER -125.63 172.47 9.72 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.495 1.122 . . . . 73.22 110.4 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 0.45 ' N ' ' OG1' ' A' ' 832' ' ' THR . 3.2 t -127.43 161.93 33.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 61.24 109.246 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.662 ' CD2' ' CZ ' ' A' ' 918' ' ' PHE . 13.2 mt -122.99 -176.04 3.32 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.118 . . . . 73.31 109.268 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 79.87 139.93 2.15 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.51 1.131 . . . . 74.11 110.988 179.971 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . 0.411 ' O ' ' HG2' ' A' ' 839' ' ' LYS . 0.7 OUTLIER -66.27 -11.56 51.12 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.54 0.788 . . . . 73.04 109.299 -180.0 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -68.7 -27.11 65.66 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 63.42 109.352 179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 20.7 t80 -88.4 -36.38 16.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.552 1.157 . . . . 72.21 111.025 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . 0.411 ' HG2' ' O ' ' A' ' 836' ' ' ASP . 0.0 OUTLIER -68.24 -38.45 81.86 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.517 1.135 . . . . 54.51 109.298 179.94 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 8.5 pt-20 -75.41 -7.9 55.27 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.465 1.103 . . . . 62.41 110.294 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 2.0 m -85.27 -25.11 27.44 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.464 1.103 . . . . 71.43 108.285 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.503 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.2 OUTLIER -131.79 -170.36 2.38 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.49 1.119 . . . . 73.32 110.988 -179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.503 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 2.6 m -144.13 173.04 5.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 75.41 109.323 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 52.1 p -138.65 134.21 33.38 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.554 1.159 . . . . 70.04 110.014 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . 0.997 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 7.7 mmm180 -122.55 161.15 45.24 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.544 1.152 . . . . 74.02 110.233 -179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . 0.492 ' O ' ' CB ' ' A' ' 847' ' ' HIS . 18.2 Cg_endo -75.02 -163.57 0.19 Allowed 'Trans proline' 0 C--N 1.361 1.19 0 O-C-N 124.519 1.8 . . . . 72.32 110.972 -179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . 0.492 ' CB ' ' O ' ' A' ' 846' ' ' PRO . 7.1 t-160 86.79 84.49 0.04 OUTLIER Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.482 1.114 . . . . 70.12 109.607 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . 0.435 ' HA ' ' C ' ' A' ' 859' ' ' ARG . 18.4 Cg_endo -75.01 161.07 39.32 Favored 'Trans proline' 0 C--N 1.36 1.138 0 O-C-N 124.475 1.776 . . . . 62.42 110.996 -179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . 0.472 ' CG ' ' HD2' ' A' ' 850' ' ' PRO . 8.0 tttp -140.92 146.97 46.12 Favored Pre-proline 0 C--N 1.325 -0.478 0 O-C-N 124.517 1.136 . . . . 75.31 109.257 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . 0.472 ' HD2' ' CG ' ' A' ' 849' ' ' LYS . 18.1 Cg_endo -75.0 163.76 34.69 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.5 1.79 . . . . 73.25 110.967 -179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 3.5 ptmm? -93.9 142.53 27.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.485 1.115 . . . . 73.32 109.301 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 13.2 tp60 -99.71 -73.23 0.64 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 73.04 110.281 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 5.5 t80 -109.58 -174.58 2.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 73.0 110.955 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 43.2 m -51.13 103.35 0.06 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 64.13 109.993 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 20.2 t -177.49 179.6 0.92 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.452 1.095 . . . . 72.33 110.067 -179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . 0.785 ' CZ ' ' CE1' ' A' ' 879' ' ' TYR . 3.1 m-85 -83.15 160.42 21.85 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 73.54 110.968 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 1.5 pt-20 -95.85 106.44 18.58 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.554 1.159 . . . . 71.31 110.293 -180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . 0.833 ' HD3' HG21 ' A' ' 875' ' ' ILE . 11.4 pttm -81.18 108.3 14.71 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.485 1.116 . . . . 73.35 109.253 -179.977 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . 0.435 ' C ' ' HA ' ' A' ' 848' ' ' PRO . 55.7 mtm180 -92.55 13.05 20.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.425 1.078 . . . . 64.41 110.286 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . 0.997 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -179.95 139.26 0.13 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 1.11 . . . . 62.25 109.306 179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . 0.415 ' NZ ' ' HD3' ' A' ' 849' ' ' LYS . 0.0 OUTLIER -96.01 129.22 43.34 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.518 1.136 . . . . 75.22 109.283 -179.954 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.592 ' O ' ' CD1' ' A' ' 863' ' ' PHE . 1.5 pt -89.31 171.24 1.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.45 1.094 . . . . 75.32 109.271 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . 0.592 ' CD1' ' O ' ' A' ' 862' ' ' ILE . 57.1 m-85 -158.26 175.17 14.09 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 64.24 111.05 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . 0.416 ' HB3' ' NE1' ' A' ' 873' ' ' TRP . 14.1 p -77.48 145.37 37.1 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.463 1.102 . . . . 63.03 108.316 -179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -84.66 -16.88 40.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 45.43 109.267 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 11.4 mmt180 -57.9 -174.78 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.474 1.109 . . . . 60.13 110.331 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 27.8 mm-40 -54.84 -62.06 1.9 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 75.43 110.294 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . 0.654 ' CB ' ' CD2' ' A' ' 871' ' ' HIS . 29.3 m120 -40.75 132.0 2.3 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.479 1.112 . . . . 71.11 109.27 -179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 2.2 t -108.08 -28.28 9.63 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 50.24 108.282 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 50.5 m -91.37 34.61 0.95 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.512 1.133 . . . . 72.44 109.997 -179.977 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . 0.654 ' CD2' ' CB ' ' A' ' 868' ' ' ASN . 2.5 m-70 -122.42 107.47 12.09 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.437 1.085 . . . . 43.44 109.588 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 2.9 p-10 -103.58 148.31 26.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.528 1.142 . . . . 72.35 109.295 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.416 ' NE1' ' HB3' ' A' ' 864' ' ' CYS . 43.0 m0 -110.86 -52.5 2.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.504 1.128 . . . . 70.42 107.996 -179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -148.49 -152.29 5.67 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.438 1.086 . . . . 25.03 110.987 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.833 HG21 ' HD3' ' A' ' 858' ' ' LYS . 1.6 pp -129.19 176.28 8.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.521 0.777 . . . . 75.01 109.282 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . . . . . . . . . 1.7 t60 -112.33 117.74 33.31 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.474 1.109 . . . . 64.11 109.597 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.671 HG13 HD13 ' A' ' 875' ' ' ILE . 27.5 m -125.9 169.36 17.41 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.538 1.149 . . . . 75.51 109.278 179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . 0.4 ' HG2' ' N ' ' A' ' 879' ' ' TYR . 0.1 OUTLIER -139.07 145.15 39.2 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.523 1.139 . . . . 73.52 109.247 179.991 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.785 ' CE1' ' CZ ' ' A' ' 856' ' ' PHE . 14.7 m-30 -120.4 164.04 16.97 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 61.22 111.011 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 26.4 mmtm -58.25 -17.55 20.12 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.107 . . . . 64.34 109.3 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 7.2 m -91.31 -70.18 0.7 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.455 1.097 . . . . 74.24 110.439 179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . 0.549 ' CZ ' ' HB3' ' A' ' 920' ' ' PRO . 20.5 m-85 -141.27 173.64 11.29 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.51 1.131 . . . . 74.34 111.035 179.947 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . 0.416 ' O ' HG23 ' A' ' 884' ' ' ILE . 22.5 tt0 -112.48 118.92 36.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.51 1.131 . . . . 75.43 110.304 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.556 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 1.1 pp -153.86 156.1 31.82 Favored Pre-proline 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 65.54 109.332 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.96 155.6 43.13 Favored 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.543 1.812 . . . . 73.22 111.025 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 0.65 HG23 ' CG2' ' A' ' 877' ' ' VAL . 56.6 t -120.98 126.3 75.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.436 1.085 . . . . 74.24 109.282 -179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.67 HG21 ' CE2' ' A' ' 892' ' ' PHE . 39.8 mt -111.16 167.44 5.06 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.445 0 O-C-N 124.512 1.133 . . . . 65.53 109.291 179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.51 ' N ' HG22 ' A' ' 887' ' ' ILE . 0.0 OUTLIER -104.92 165.05 11.34 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.449 1.093 . . . . 54.11 109.367 179.943 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.556 ' HB ' ' CD1' ' A' ' 908' ' ' TRP . 7.4 tp -76.37 -17.2 15.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 75.32 109.288 -179.999 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 6.5 pt-20 -108.05 9.2 28.47 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.54 1.15 . . . . 63.43 110.274 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . 0.403 ' HB2' HG22 ' A' ' 887' ' ' ILE . 6.1 m -78.31 -39.0 41.02 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.491 1.12 . . . . 74.43 109.983 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . 0.67 ' CE2' HG21 ' A' ' 887' ' ' ILE . 1.4 p90 -135.03 165.33 25.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 73.33 110.994 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.779 HG12 HD23 ' A' ' 904' ' ' LEU . 1.0 OUTLIER -96.99 168.08 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.486 1.116 . . . . 75.32 109.306 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.796 HG23 ' HG ' ' A' ' 808' ' ' LEU . 0.6 OUTLIER -123.35 112.36 33.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.506 1.129 . . . . 75.24 109.265 -179.955 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . 0.444 ' N ' ' O ' ' A' ' 807' ' ' LYS . 27.3 tt0 -111.82 107.66 16.78 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 62.13 110.266 -179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.407 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.5 OUTLIER -62.03 144.25 55.44 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 52.51 109.298 179.997 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -89.91 -17.35 8.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.515 1.134 . . . . 75.21 109.282 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . 0.672 ' HB3' ' NZ ' ' A' ' 803' ' ' LYS . . . -90.36 -18.98 24.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.485 1.116 . . . . 74.33 109.255 -179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . 1.003 ' OG1' HG12 ' A' ' 901' ' ' VAL . 4.2 p -117.95 -29.69 5.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.477 1.11 . . . . 70.31 110.422 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 66.24 26.68 72.61 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.492 1.12 . . . . 70.44 110.967 179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . 1.003 HG12 ' OG1' ' A' ' 899' ' ' THR . 7.2 p -111.55 130.77 64.49 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.516 0.774 . . . . 74.14 109.313 179.955 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 2.1 pt20 -88.97 151.52 22.25 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.57 1.169 . . . . 61.14 110.284 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 87.0 m -154.15 136.71 15.11 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.543 1.152 . . . . 71.23 110.39 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . 0.779 HD23 HG12 ' A' ' 893' ' ' VAL . 0.0 OUTLIER -114.6 108.72 17.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.558 1.161 . . . . 45.21 109.325 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . 0.552 ' CD2' ' HB3' ' A' ' 910' ' ' ASP . 5.0 m-30 -68.35 -170.29 0.19 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.502 1.126 . . . . 60.22 111.021 -179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 20.6 p -129.68 -47.7 1.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 1.13 . . . . 61.23 109.992 -179.961 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . 0.417 ' HE2' ' CZ3' ' A' ' 908' ' ' TRP . 0.0 OUTLIER -129.89 155.31 46.24 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.12 . . . . 75.23 109.273 -179.966 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . 0.591 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 13.0 m-90 -65.41 -14.12 60.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.507 1.129 . . . . 71.31 108.02 179.982 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 6.5 ptmm? -65.84 -13.03 58.77 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.532 1.145 . . . . 73.43 109.292 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . 0.552 ' HB3' ' CD2' ' A' ' 905' ' ' TYR . 30.7 t0 -91.43 -1.2 57.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.475 1.11 . . . . 71.22 109.286 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . 0.591 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -75.18 156.39 35.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 75.43 110.959 179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 9.8 t60 -135.16 10.76 3.55 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.495 1.122 . . . . 74.31 109.587 179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . 0.581 ' CZ ' ' CG1' ' A' ' 823' ' ' VAL . 0.9 OUTLIER -71.29 -165.46 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 62.04 111.05 179.985 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 7.5 pt-20 -139.38 152.93 47.52 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.122 . . . . 74.24 110.347 179.976 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . 0.452 ' HA ' HG23 ' A' ' 825' ' ' VAL . 5.0 ptmt -69.07 131.54 45.17 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.489 1.118 . . . . 52.45 109.267 -179.961 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.603 HG23 ' HD2' ' A' ' 917' ' ' PRO . 35.2 mt -136.41 141.03 34.28 Favored Pre-proline 0 C--N 1.325 -0.468 0 O-C-N 124.502 1.126 . . . . 73.23 109.309 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.603 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.0 116.13 4.49 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.492 1.785 . . . . 65.24 111.009 179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 0.662 ' CZ ' ' CD2' ' A' ' 834' ' ' LEU . 2.6 t80 -53.82 111.76 0.8 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.486 1.116 . . . . 74.52 111.031 179.979 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -85.17 132.65 44.74 Favored Pre-proline 0 C--N 1.325 -0.48 0 O-C-N 124.551 1.157 . . . . 61.44 109.259 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . 0.549 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -75.01 -18.21 18.88 Favored 'Trans proline' 0 C--N 1.36 1.173 0 O-C-N 124.505 1.792 . . . . 60.2 111.0 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -66.71 -18.68 65.5 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.496 1.122 . . . . 61.3 109.272 -179.994 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 1.7 mt-10 -91.5 -30.65 16.32 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.468 1.105 . . . . 55.42 110.313 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . 0.466 ' CE ' ' HB3' ' A' ' 882' ' ' PHE . 30.6 ttm -54.22 -55.31 29.28 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.512 1.132 . . . . 72.42 110.991 -179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -164.11 176.75 8.99 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.492 1.12 . . . . 63.34 109.973 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 27.0 ttmt . . . . . 0 C--N 1.324 -0.516 0 O-C-N 124.517 1.136 . . . . 73.4 109.305 179.987 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 . . . . . 0 N--CA 1.453 -0.294 0 N-CA-C 109.302 -0.629 . . . . 74.34 109.302 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 28.2 t -96.26 -21.6 17.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.534 1.146 . . . . 22.44 109.994 -179.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 8.6 mm100 72.35 42.85 0.53 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.5 1.125 . . . . 74.41 110.341 -179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 19.6 tp10 -73.74 128.83 36.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.497 1.123 . . . . 73.22 110.311 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -125.63 155.04 72.91 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.462 1.101 . . . . 72.34 109.336 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 179.65 5.88 Favored 'Trans proline' 0 C--N 1.36 1.155 0 O-C-N 124.525 1.802 . . . . 72.13 111.023 179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.25 157.12 73.51 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.531 1.144 . . . . 74.24 109.298 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.02 142.9 28.36 Favored 'Trans proline' 0 C--N 1.361 1.185 0 O-C-N 124.535 1.808 . . . . 64.31 111.006 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.403 ' HA ' ' HD3' ' A' ' 801' ' ' PRO . 0.2 OUTLIER -118.67 136.98 24.41 Favored Pre-proline 0 C--N 1.325 -0.46 0 O-C-N 124.483 1.114 . . . . 63.44 109.283 -179.98 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . 0.403 ' HD3' ' HA ' ' A' ' 800' ' ' VAL . 18.3 Cg_endo -75.02 -86.46 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.428 1.751 . . . . 75.0 110.987 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . 0.418 ' O ' ' CB ' ' A' ' 803' ' ' LYS . 0.9 OUTLIER -159.7 -170.82 3.04 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.513 1.133 . . . . 75.31 109.268 179.971 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . 0.467 ' CE ' ' OD2' ' A' ' 896' ' ' ASP . 0.2 OUTLIER 168.97 -178.16 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.514 1.134 . . . . 63.2 109.29 -179.948 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . 0.403 ' OE1' ' HA ' ' A' ' 803' ' ' LYS . 1.5 mp0 -115.93 -44.89 2.89 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 71.54 110.269 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.461 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 1.5 t-20 -127.24 143.74 51.18 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.505 1.128 . . . . 72.12 109.338 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.655 ' H ' HG22 ' A' ' 820' ' ' THR . 1.9 ttpm? -136.34 150.58 48.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.474 1.109 . . . . 75.2 109.276 -179.927 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.463 ' O ' ' N ' ' A' ' 895' ' ' GLU . 30.7 ttmt -96.85 149.84 21.41 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.467 1.104 . . . . 64.31 109.295 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.682 ' O ' HD12 ' A' ' 809' ' ' LEU . 5.6 mp -123.6 162.89 22.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.455 1.097 . . . . 74.1 109.239 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . 0.682 HD12 ' O ' ' A' ' 808' ' ' LEU . 6.3 mp -137.99 168.02 20.58 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.502 1.127 . . . . 55.45 109.307 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.438 ' O ' ' N ' ' A' ' 814' ' ' LYS . 8.0 t -104.49 107.7 18.76 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 74.4 108.304 -179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . 0.452 ' HD2' HD22 ' A' ' 904' ' ' LEU . 57.8 ttt180 -42.74 -26.98 0.15 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.137 . . . . 64.12 110.303 179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.523 ' HD3' ' CD2' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -43.76 -78.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.515 1.135 . . . . 73.04 109.277 -179.977 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 18.6 t -115.91 21.34 13.88 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.486 1.116 . . . . 62.03 108.326 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 810' ' ' CYS . 3.8 mmmm 47.05 69.62 0.48 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 73.42 109.269 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -137.74 150.95 47.7 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.501 1.126 . . . . 41.15 109.281 179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.616 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.9 tm? -40.04 132.0 1.91 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 71.55 109.263 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.416 ' H ' HD22 ' A' ' 816' ' ' LEU . . . -117.88 -48.12 2.57 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 70.42 109.283 -179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . 0.446 ' HB2' HG11 ' A' ' 833' ' ' VAL . 1.6 p -174.52 -173.39 0.75 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.507 1.13 . . . . 74.44 108.31 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 84.8 m-85 -124.94 145.3 49.91 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.487 1.117 . . . . 74.01 111.029 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.655 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -60.95 -25.83 67.09 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 74.23 110.436 179.961 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -68.43 -10.67 56.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.551 1.157 . . . . 74.41 109.279 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . 0.42 ' HB2' ' CG1' ' A' ' 833' ' ' VAL . 0.5 OUTLIER -114.42 -24.59 8.78 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 65.21 109.265 -179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 0.929 HG23 HG22 ' A' ' 833' ' ' VAL . 0.5 OUTLIER -72.93 116.67 15.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 75.45 109.297 179.997 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? -133.67 142.46 48.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.495 1.122 . . . . 74.02 110.292 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.554 HG12 ' O ' ' A' ' 830' ' ' HIS . 0.9 OUTLIER -105.08 141.55 20.21 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 71.44 109.318 179.954 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.551 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.4 mt -80.22 87.98 1.47 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.532 1.145 . . . . 64.21 109.291 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 4.7 mt-10 55.74 25.36 8.22 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.525 1.14 . . . . 74.04 110.317 179.994 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . 0.451 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 14.8 mt-10 71.0 44.72 0.56 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.542 1.151 . . . . 73.23 110.3 -179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 58.8 m -113.32 -38.36 4.42 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 63.31 108.341 179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 0.665 ' HB3' HG13 ' A' ' 886' ' ' VAL . 20.2 m80 -151.04 164.11 37.21 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.504 1.128 . . . . 71.33 109.594 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . . . . . . . . . 20.3 m-85 -107.88 124.42 50.08 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.54 1.15 . . . . 70.34 111.029 179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . 0.445 ' OG1' ' N ' ' A' ' 833' ' ' VAL . 0.0 OUTLIER -141.65 170.96 14.73 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.473 1.108 . . . . 70.04 110.423 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 0.929 HG22 HG23 ' A' ' 823' ' ' VAL . 2.4 t -139.8 148.76 22.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.518 1.136 . . . . 74.34 109.329 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.743 HD22 ' CE1' ' A' ' 918' ' ' PHE . 1.7 mt -107.52 -176.7 3.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.546 1.154 . . . . 71.22 109.329 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 86.81 117.71 1.09 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.484 1.115 . . . . 40.23 111.065 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 9.3 p-10 -53.74 -22.06 8.5 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.544 0.791 . . . . 73.22 109.293 -179.968 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -57.28 -42.4 81.58 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.512 1.133 . . . . 75.15 109.28 179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . 0.567 ' CD2' ' HB ' ' A' ' 833' ' ' VAL . 18.1 t80 -86.33 -9.56 56.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 64.34 111.019 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . 0.415 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 35.1 mttm -83.66 -16.15 46.16 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.488 1.117 . . . . 74.21 109.293 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.3 pt-20 -100.62 -21.01 15.4 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.533 1.146 . . . . 75.42 110.32 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . 0.45 ' O ' ' HB3' ' A' ' 865' ' ' ALA . 13.7 p -68.52 -30.28 69.06 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.428 1.08 . . . . 61.35 108.235 -179.948 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.461 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 1.1 p90 -107.47 -170.01 1.63 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.475 1.11 . . . . 74.52 110.996 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.55 HG22 ' O ' ' A' ' 863' ' ' PHE . 9.0 m -150.38 160.81 4.27 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.531 1.145 . . . . 45.54 109.272 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 5.1 p -141.35 123.01 15.18 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.465 1.103 . . . . 63.35 109.968 -179.957 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . 0.405 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 10.4 mmm180 -114.22 155.01 46.19 Favored Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.495 1.122 . . . . 64.1 110.32 179.984 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . 0.504 ' O ' ' CG ' ' A' ' 847' ' ' HIS . 18.5 Cg_endo -74.98 165.92 30.31 Favored 'Trans proline' 0 C--N 1.359 1.12 0 O-C-N 124.478 1.778 . . . . 75.54 111.046 179.949 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . 0.504 ' CG ' ' O ' ' A' ' 846' ' ' PRO . 7.5 m80 -172.28 163.01 4.25 Favored Pre-proline 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 63.32 109.606 179.968 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.01 -163.68 0.2 Allowed 'Trans proline' 0 C--N 1.359 1.115 0 O-C-N 124.531 1.806 . . . . 74.45 110.967 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 40.2 mttm -62.74 155.46 70.16 Favored Pre-proline 0 C--N 1.325 -0.484 0 O-C-N 124.529 1.143 . . . . 72.45 109.327 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 178.08 7.74 Favored 'Trans proline' 0 C--N 1.36 1.172 0 O-C-N 124.464 1.771 . . . . 72.25 110.953 -179.939 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 1.3 mtpm? -115.47 -44.34 2.98 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.541 1.151 . . . . 73.44 109.325 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 6.9 mp0 -104.98 -176.39 3.06 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.525 1.141 . . . . 70.53 110.31 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . 0.487 ' CD1' ' O ' ' A' ' 853' ' ' PHE . 36.8 p90 -136.23 120.54 17.97 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.473 1.108 . . . . 74.23 110.995 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 67.1 m -112.69 38.65 2.71 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 74.52 110.021 179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER 72.15 22.72 3.56 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.442 1.089 . . . . 63.35 109.972 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . 0.68 ' CE2' ' CE1' ' A' ' 879' ' ' TYR . 1.9 m-85 -167.38 173.03 9.16 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.54 1.15 . . . . 75.43 111.012 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 18.1 mt-10 -104.87 129.62 53.17 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.487 1.117 . . . . 53.13 110.316 179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . 0.757 ' HB3' HG12 ' A' ' 877' ' ' VAL . 17.6 pttm -132.3 126.48 33.45 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.482 1.114 . . . . 71.02 109.329 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 13.8 mtp85 -132.13 26.26 4.55 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.131 . . . . 73.12 110.308 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . 0.527 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -158.67 152.23 23.12 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.496 1.123 . . . . 51.21 109.269 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . 0.574 ' HG3' HG22 ' A' ' 875' ' ' ILE . 3.3 mppt? -119.23 119.81 35.17 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 71.35 109.329 179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.468 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.2 pp -86.89 139.02 17.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.5 0 O-C-N 124.565 1.165 . . . . 64.5 109.28 -179.973 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . 0.55 ' O ' HG22 ' A' ' 843' ' ' VAL . 32.8 m-85 -133.36 175.48 9.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.529 1.143 . . . . 61.52 110.968 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . 0.4 ' HB3' ' NE1' ' A' ' 873' ' ' TRP . 14.4 p -77.99 142.65 38.14 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.57 1.169 . . . . 70.32 108.267 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . 0.45 ' HB3' ' O ' ' A' ' 841' ' ' CYS . . . -80.21 -15.55 56.78 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.554 1.159 . . . . 62.54 109.317 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 14.9 mmt180 -52.77 -178.29 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.576 1.172 . . . . 71.13 110.272 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 61.3 tt0 -53.36 -56.81 13.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.514 1.134 . . . . 70.21 110.293 -179.982 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . 0.477 ' CB ' ' CD2' ' A' ' 871' ' ' HIS . 31.9 m-80 -53.95 129.23 33.33 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 70.52 109.319 179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 32.0 m -107.83 -22.13 12.58 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.44 1.088 . . . . 35.44 108.303 179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 31.0 t -91.39 34.64 0.95 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.488 1.117 . . . . 75.31 109.994 -179.972 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . 0.523 ' CD2' ' HD3' ' A' ' 812' ' ' LYS . 5.1 m-70 -129.17 102.13 6.33 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.447 1.092 . . . . 72.12 109.592 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 1.1 p-10 -98.77 150.03 22.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 74.22 109.301 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.4 ' NE1' ' HB3' ' A' ' 864' ' ' CYS . 51.8 m0 -106.8 -53.17 2.66 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.979 -1.119 . . . . 72.11 107.979 -179.98 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -143.03 -145.48 4.44 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.473 1.108 . . . . 71.14 111.032 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.574 HG22 ' HG3' ' A' ' 861' ' ' LYS . 2.3 pp -141.06 158.76 23.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 62.31 109.265 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.527 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.6 t60 -96.46 126.69 41.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.555 1.16 . . . . 74.01 109.578 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.757 HG12 ' HB3' ' A' ' 858' ' ' LYS . 10.6 m -133.87 -178.5 2.67 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.487 1.117 . . . . 72.52 109.329 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . 0.451 ' HG3' ' CG ' ' A' ' 883' ' ' GLU . 11.2 ttmt -143.14 133.05 24.09 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.56 1.163 . . . . 75.23 109.285 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.68 ' CE1' ' CE2' ' A' ' 856' ' ' PHE . 14.9 m-30 -110.53 163.22 13.92 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.524 1.14 . . . . 72.44 111.032 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 3.4 mppt? -62.8 -14.03 40.47 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.575 1.172 . . . . 74.34 109.307 179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . 0.581 ' O ' ' CD1' ' A' ' 882' ' ' PHE . 51.7 m -89.36 -66.54 0.91 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 73.22 110.396 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . 0.581 ' CD1' ' O ' ' A' ' 881' ' ' THR . 22.3 m-85 -150.63 173.74 13.79 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.549 1.155 . . . . 73.15 110.977 -179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . 0.451 ' CG ' ' HG3' ' A' ' 878' ' ' LYS . 29.5 tt0 -101.74 111.4 23.64 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 75.33 110.262 179.996 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.806 HG21 ' CZ ' ' A' ' 918' ' ' PHE . 1.2 pp -149.69 154.68 38.06 Favored Pre-proline 0 C--N 1.326 -0.447 0 O-C-N 124.489 1.118 . . . . 75.33 109.312 179.924 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 163.84 34.56 Favored 'Trans proline' 0 C--N 1.36 1.165 0 O-C-N 124.472 1.775 . . . . 73.25 110.978 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 0.983 ' O ' HD13 ' A' ' 887' ' ' ILE . 2.6 t -116.27 145.72 21.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 70.35 109.281 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.983 HD13 ' O ' ' A' ' 886' ' ' VAL . 2.9 mm -136.45 178.87 4.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 71.12 109.327 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.69 ' H ' HG22 ' A' ' 887' ' ' ILE . 13.0 ptpt -131.68 -175.1 3.6 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.482 1.113 . . . . 55.33 109.28 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.554 HD12 ' HA ' ' A' ' 908' ' ' TRP . 7.4 tt -87.97 -35.35 8.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.509 1.131 . . . . 75.44 109.301 -179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 8.8 pt-20 -91.02 33.77 0.94 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.512 1.132 . . . . 74.03 110.365 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . 0.498 ' OG ' HG22 ' A' ' 887' ' ' ILE . 6.4 p -106.43 -36.45 6.8 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.136 . . . . 70.32 110.003 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.7 OUTLIER -137.93 -179.57 5.85 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 75.03 111.0 179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.45 HG21 HE21 ' A' ' 902' ' ' GLN . 1.1 m -116.4 164.03 13.08 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.471 1.107 . . . . 75.33 109.327 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . . . . . . . . . 0.0 OUTLIER -117.52 106.59 20.29 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 73.23 109.284 -179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . 0.463 ' N ' ' O ' ' A' ' 807' ' ' LYS . 21.7 tt0 -103.29 98.65 8.53 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.556 1.16 . . . . 64.43 110.309 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.467 ' OD2' ' CE ' ' A' ' 803' ' ' LYS . 0.4 OUTLIER -55.48 141.35 37.12 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.532 1.145 . . . . 73.22 109.31 179.986 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . 0.447 ' CD1' ' HA ' ' A' ' 806' ' ' LYS . 0.7 OUTLIER -89.42 -13.93 9.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 63.31 109.317 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . 0.42 ' CB ' ' HD2' ' A' ' 803' ' ' LYS . . . -91.19 -22.75 20.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.504 1.128 . . . . 34.33 109.313 179.994 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . 0.982 ' OG1' HG12 ' A' ' 901' ' ' VAL . 10.2 p -115.76 -29.04 6.53 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.529 1.143 . . . . 63.55 110.385 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.402 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 69.33 20.24 75.02 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.503 1.127 . . . . 62.45 111.014 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . 0.982 HG12 ' OG1' ' A' ' 899' ' ' THR . 7.3 p -105.87 136.51 39.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.485 0.756 . . . . 75.42 109.313 -179.969 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . 0.45 HE21 HG21 ' A' ' 893' ' ' VAL . 6.9 pt20 -99.79 148.74 24.08 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.473 1.108 . . . . 73.04 110.299 -179.964 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . 0.407 ' OG1' ' C ' ' A' ' 902' ' ' GLN . 2.3 m -153.77 139.09 17.56 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.498 1.124 . . . . 75.22 110.346 -179.952 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . 0.452 HD22 ' HD2' ' A' ' 811' ' ' ARG . 0.3 OUTLIER -120.66 123.72 43.47 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.531 1.144 . . . . 75.11 109.31 179.942 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . 0.46 ' CD2' HD11 ' A' ' 889' ' ' ILE . 32.0 m-85 -78.07 -173.53 3.21 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 72.11 111.041 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 3.6 m -116.43 -53.35 2.53 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.529 1.143 . . . . 74.31 109.996 -179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . 0.615 ' HZ3' ' HA ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -127.28 154.56 44.74 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 74.33 109.296 179.981 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . 0.554 ' HA ' HD12 ' A' ' 889' ' ' ILE . 1.3 m-90 -56.07 -27.55 53.95 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.479 1.112 . . . . 72.22 108.016 179.972 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . 0.438 ' N ' ' HD2' ' A' ' 909' ' ' LYS . 15.2 mmmt -41.8 -49.66 4.38 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.5 1.125 . . . . 64.32 109.29 179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -88.56 44.23 1.19 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.452 1.095 . . . . 65.02 109.335 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . 0.452 ' N ' ' O ' ' A' ' 908' ' ' TRP . 2.5 p90 -62.11 157.11 19.83 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.548 1.155 . . . . 35.33 111.013 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . 0.421 ' CB ' ' OH ' ' A' ' 905' ' ' TYR . 1.5 t-80 -132.37 23.65 4.43 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.512 1.132 . . . . 74.44 109.569 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . 0.497 ' HE1' ' HG1' ' A' ' 820' ' ' THR . 49.8 m-85 -125.57 -174.36 3.05 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.546 1.153 . . . . 74.04 111.021 179.946 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -135.8 161.97 34.09 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 65.42 110.284 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . 0.469 ' HA ' HG23 ' A' ' 825' ' ' VAL . 1.0 OUTLIER -74.41 126.2 30.19 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.484 1.115 . . . . 73.4 109.271 -179.941 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.622 HG23 ' HD2' ' A' ' 917' ' ' PRO . 39.0 mt -135.09 141.05 36.68 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 74.33 109.368 179.953 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.622 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.4 Cg_endo -74.96 119.27 5.59 Favored 'Trans proline' 0 C--N 1.36 1.178 0 O-C-N 124.516 1.798 . . . . 72.12 111.038 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 0.806 ' CZ ' HG21 ' A' ' 884' ' ' ILE . 1.1 t80 -61.92 132.37 52.78 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.524 1.14 . . . . 75.5 111.007 -179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.6 m-20 -102.47 126.01 34.38 Favored Pre-proline 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.129 . . . . 74.44 109.319 179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . 0.518 ' HB3' ' CE2' ' A' ' 882' ' ' PHE . 18.2 Cg_endo -74.99 -11.27 21.49 Favored 'Trans proline' 0 C--N 1.359 1.128 0 O-C-N 124.495 1.787 . . . . 65.31 111.027 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -73.27 -22.28 60.42 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 1.125 . . . . 54.52 109.284 -179.981 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . 0.482 ' HG3' HD13 ' A' ' 834' ' ' LEU . 1.5 mt-10 -80.56 -47.83 13.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.501 1.125 . . . . 65.25 110.273 179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . 0.447 ' HG3' ' N ' ' A' ' 924' ' ' SER . 5.7 ptp -68.7 -38.43 80.28 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.508 1.13 . . . . 71.25 110.973 -179.958 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . 0.447 ' N ' ' HG3' ' A' ' 923' ' ' MET . 12.9 t -96.62 171.98 8.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 71.11 109.975 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 24.1 ttpt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.526 1.141 . . . . 71.21 109.287 -179.993 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 9.2 m-20 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 109.286 -0.635 . . . . 63.12 109.286 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 75.1 m -52.54 111.55 0.67 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.534 1.146 . . . . 52.14 110.022 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 3.4 tp-100 -106.65 20.95 18.26 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.488 1.117 . . . . 73.14 110.323 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 14.2 tt0 -147.01 115.95 6.86 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.135 . . . . 75.51 110.309 -179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . 0.404 ' HB3' ' NZ ' ' A' ' 796' ' ' LYS . 0.2 OUTLIER -135.98 155.46 77.73 Favored Pre-proline 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 71.23 109.281 -179.951 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 159.46 41.31 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.469 1.773 . . . . 70.5 110.998 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -126.53 163.82 38.25 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.124 . . . . 63.22 109.284 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.02 -176.66 2.99 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.474 1.776 . . . . 75.43 111.015 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.408 ' HA ' ' HD3' ' A' ' 801' ' ' PRO . 1.5 p -55.83 130.25 72.23 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 55.24 109.324 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . 0.408 ' HD3' ' HA ' ' A' ' 800' ' ' VAL . 18.2 Cg_endo -74.99 -85.59 0.0 OUTLIER 'Trans proline' 0 C--N 1.359 1.118 0 O-C-N 124.514 1.797 . . . . 64.02 110.983 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . 0.603 ' CG ' ' HB2' ' A' ' 898' ' ' ALA . 1.7 t0 176.24 -163.09 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.498 1.124 . . . . 73.32 109.313 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . 0.474 ' CG ' ' HB3' ' A' ' 805' ' ' ASN . 1.4 ptpp? -65.16 -178.41 0.47 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.465 1.103 . . . . 75.11 109.312 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 60.3 mm-40 -90.56 37.81 0.92 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 52.42 110.31 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.604 ' ND2' ' H ' ' A' ' 806' ' ' LYS . 3.1 t-20 -127.49 158.43 37.42 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.486 1.116 . . . . 72.02 109.321 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.604 ' H ' ' ND2' ' A' ' 805' ' ' ASN . 25.7 ttpt -155.35 150.44 26.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.503 1.127 . . . . 64.22 109.292 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . . . . . . . . . 31.4 ttmt -96.83 145.94 25.38 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.5 1.125 . . . . 74.13 109.289 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.648 HD23 ' CD1' ' A' ' 892' ' ' PHE . 5.2 mp -122.75 150.45 42.76 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.498 1.124 . . . . 64.52 109.306 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . 0.675 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.8 mp -131.66 167.88 18.69 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.563 1.164 . . . . 74.21 109.258 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.444 ' O ' ' N ' ' A' ' 814' ' ' LYS . 0.7 OUTLIER -102.13 107.81 19.02 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.154 . . . . 64.34 108.3 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -41.22 -28.05 0.09 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.564 1.165 . . . . 75.54 110.295 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.502 ' HG2' ' CG ' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -41.87 -77.15 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 73.24 109.305 -179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 49.3 t -120.46 21.67 11.54 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.481 1.113 . . . . 73.25 108.365 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.675 ' C ' HD23 ' A' ' 809' ' ' LEU . 0.0 OUTLIER 50.79 66.48 1.16 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.479 1.112 . . . . 64.32 109.31 179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . 0.408 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -128.3 145.4 51.07 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.458 1.099 . . . . 52.22 109.316 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.628 HD22 ' N ' ' A' ' 817' ' ' ALA . 1.2 tm? -40.18 134.69 1.54 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.516 1.135 . . . . 62.31 109.322 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.628 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -119.91 -48.38 2.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.466 1.104 . . . . 71.41 109.298 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 9.3 p -175.95 -171.84 0.47 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.436 1.085 . . . . 52.24 108.296 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . 0.99 ' O ' HG23 ' A' ' 823' ' ' VAL . 85.6 m-85 -124.79 142.03 51.7 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.158 . . . . 74.12 111.041 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . . . . . . . . . 0.6 OUTLIER -61.99 -24.34 66.97 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.148 . . . . 74.45 110.357 -179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . 0.505 ' HB2' HD22 ' A' ' 805' ' ' ASN . . . -66.97 -17.27 64.84 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.511 1.132 . . . . 43.52 109.32 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . 0.552 ' O ' HD12 ' A' ' 834' ' ' LEU . 9.3 m-20 -110.92 -28.27 8.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 70.42 109.325 179.952 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 0.99 HG23 ' O ' ' A' ' 819' ' ' TYR . 12.5 t -73.12 117.96 17.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.545 1.153 . . . . 74.12 109.281 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 77.3 mtt180 -135.81 146.26 47.35 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.452 1.095 . . . . 63.03 110.31 179.956 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.659 HG12 ' O ' ' A' ' 830' ' ' HIS . 1.9 m -101.91 148.52 7.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 60.23 109.281 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.582 HD13 ' OH ' ' A' ' 879' ' ' TYR . 3.5 mt -96.57 88.76 1.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 55.33 109.287 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 24.9 mt-10 63.73 28.09 14.82 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 73.01 110.31 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . 0.466 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 14.4 mt-10 61.27 41.56 13.09 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.442 1.088 . . . . 72.42 110.316 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 45.8 t -113.52 -38.52 4.32 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.509 1.131 . . . . 73.34 108.336 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 0.659 ' O ' HG12 ' A' ' 825' ' ' VAL . 35.7 m80 -140.37 163.19 33.44 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.467 1.105 . . . . 70.25 109.568 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . 0.896 ' CE1' HG12 ' A' ' 823' ' ' VAL . 0.2 OUTLIER -127.19 105.31 8.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 70.35 111.016 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . 0.508 ' CG2' ' CE1' ' A' ' 918' ' ' PHE . 12.6 t -128.66 -174.15 3.16 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.134 . . . . 74.12 110.38 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 0.783 HG22 HG22 ' A' ' 823' ' ' VAL . 12.8 t -138.16 152.05 25.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 74.33 109.239 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.633 HD22 ' HB2' ' A' ' 922' ' ' GLU . 1.5 mp -115.39 163.56 15.53 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.499 1.124 . . . . 72.35 109.269 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 103.47 126.97 5.96 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.5 1.125 . . . . 71.33 111.019 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 15.5 t0 -52.49 -36.9 56.06 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 0.757 . . . . 71.53 109.267 -179.976 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -48.66 -38.78 22.1 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.486 1.116 . . . . 73.54 109.287 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . 0.557 ' CE2' ' HB ' ' A' ' 833' ' ' VAL . 11.9 t80 -85.04 -22.91 28.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.11 . . . . 75.54 110.987 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . 0.41 ' NZ ' ' HB3' ' A' ' 839' ' ' LYS . 3.9 mtmp? -70.71 -28.24 64.59 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.539 1.149 . . . . 74.02 109.276 -179.939 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 19.2 pt-20 -95.12 -7.63 38.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.531 1.144 . . . . 73.24 110.265 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 7.6 m -80.91 -23.55 38.85 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.487 1.117 . . . . 74.52 108.295 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.458 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 0.8 OUTLIER -122.13 -170.18 2.02 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 64.04 111.063 179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.705 HG22 ' O ' ' A' ' 863' ' ' PHE . 12.2 m -153.66 171.53 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 64.44 109.288 179.97 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 54.2 p -149.01 131.34 15.6 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.522 1.138 . . . . 74.12 110.004 179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . . . . . . . . . 8.1 mmm180 -120.0 146.57 42.45 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.476 1.11 . . . . 55.03 110.329 179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 -162.57 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.139 0 O-C-N 124.514 1.797 . . . . 62.53 111.022 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . . . . . . . . . 18.2 m-70 74.09 75.49 0.21 Allowed Pre-proline 0 C--N 1.324 -0.513 0 O-C-N 124.528 1.142 . . . . 70.11 109.6 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.5 Cg_endo -74.99 160.3 40.36 Favored 'Trans proline' 0 C--N 1.36 1.132 0 O-C-N 124.527 1.804 . . . . 73.54 111.078 179.968 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . 0.473 ' CG ' ' HD2' ' A' ' 850' ' ' PRO . 6.6 ttpp -133.25 144.53 52.87 Favored Pre-proline 0 C--N 1.325 -0.496 0 O-C-N 124.494 1.121 . . . . 71.21 109.299 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . 0.473 ' HD2' ' CG ' ' A' ' 849' ' ' LYS . 18.3 Cg_endo -74.95 57.09 4.42 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.494 1.786 . . . . 73.23 111.001 -179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 25.4 mmtm -150.34 172.24 15.7 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.5 1.125 . . . . 73.32 109.261 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 8.3 mm-40 54.46 50.52 15.96 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.461 1.1 . . . . 64.41 110.277 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 93.3 m-85 -65.67 115.97 6.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.427 1.079 . . . . 73.05 110.997 179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 95.7 p -110.43 173.8 6.16 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.441 1.088 . . . . 63.23 110.002 -179.997 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 41.4 m -39.36 -59.64 1.04 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 45.31 110.034 179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . 0.739 ' CZ ' ' CG ' ' A' ' 879' ' ' TYR . 6.3 m-85 -84.63 -174.91 5.53 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 71.02 111.025 179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 26.1 mt-10 -101.46 97.31 7.79 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.535 1.147 . . . . 65.15 110.326 179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.23 126.0 30.2 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.474 1.109 . . . . 71.23 109.31 -179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 39.4 mmm-85 -122.94 19.81 10.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.476 1.11 . . . . 64.44 110.282 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -173.63 155.81 2.8 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.47 1.106 . . . . 72.33 109.265 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . 0.599 ' HG3' HG22 ' A' ' 875' ' ' ILE . 1.8 mppt? -106.3 163.94 12.42 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.477 1.111 . . . . 74.45 109.313 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.465 ' CG2' ' HB2' ' A' ' 876' ' ' HIS . 1.3 pp -129.52 146.83 33.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 71.34 109.314 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . 0.705 ' O ' HG22 ' A' ' 843' ' ' VAL . 23.6 m-85 -147.08 167.81 23.15 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 65.12 111.0 -179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . 0.427 ' HB3' ' CZ2' ' A' ' 873' ' ' TRP . 16.2 p -67.57 141.61 56.77 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.502 1.126 . . . . 74.43 108.289 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . 0.543 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -78.24 -14.1 59.58 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.486 1.116 . . . . 64.41 109.288 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . 0.405 ' O ' ' C ' ' A' ' 867' ' ' GLN . 24.5 mmt-85 -62.09 166.53 4.66 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.473 1.108 . . . . 74.24 110.287 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . 0.405 ' C ' ' O ' ' A' ' 866' ' ' ARG . 0.0 OUTLIER -38.06 -46.6 1.03 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.527 1.142 . . . . 73.43 110.35 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . 0.458 ' HB3' ' CG ' ' A' ' 871' ' ' HIS . 14.0 m120 -52.52 122.77 9.51 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 74.45 109.294 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 5.0 t -107.77 -24.66 11.6 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.489 1.118 . . . . 62.53 108.337 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 29.1 p -95.27 34.66 1.39 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.556 1.16 . . . . 71.02 110.001 179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . 0.502 ' CG ' ' HG2' ' A' ' 812' ' ' LYS . 1.0 OUTLIER -119.63 97.9 5.86 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.494 1.121 . . . . 71.35 109.604 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -103.65 129.93 51.03 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.498 1.124 . . . . 71.21 109.301 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.442 ' NE1' ' SG ' ' A' ' 810' ' ' CYS . 20.3 m0 -94.62 -52.42 4.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.499 1.124 . . . . 71.03 107.991 -179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -146.17 -140.18 3.44 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.522 1.139 . . . . 64.32 110.993 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.599 HG22 ' HG3' ' A' ' 861' ' ' LYS . 1.5 pp -137.18 176.46 7.63 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.454 0.738 . . . . 64.41 109.316 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.465 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.4 t60 -111.24 123.36 50.04 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.491 1.12 . . . . 73.32 109.592 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.538 HG22 HG12 ' A' ' 886' ' ' VAL . 1.0 OUTLIER -132.28 163.92 36.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.13 . . . . 70.25 109.292 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . 0.465 ' HD2' ' CB ' ' A' ' 883' ' ' GLU . 5.4 tttt -156.36 144.52 19.72 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.486 1.116 . . . . 73.53 109.289 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.739 ' CG ' ' CZ ' ' A' ' 856' ' ' PHE . 0.5 OUTLIER -146.09 164.52 31.89 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 75.14 110.975 -179.979 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . 0.427 ' O ' ' C ' ' A' ' 881' ' ' THR . 9.4 mptt -39.18 -64.1 0.49 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.491 1.119 . . . . 75.51 109.315 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . 0.49 ' HB ' ' CE2' ' A' ' 879' ' ' TYR . 1.4 m -36.82 -74.44 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.519 1.137 . . . . 71.31 110.427 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . . . . . . . . . 30.2 m-85 -141.23 168.06 20.68 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.481 1.113 . . . . 71.25 110.988 -180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . 0.508 ' CG ' ' O ' ' A' ' 883' ' ' GLU . 4.9 pt-20 -125.27 104.05 8.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.459 1.1 . . . . 64.12 110.301 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.635 HD12 ' N ' ' A' ' 884' ' ' ILE . 0.3 OUTLIER -159.38 162.52 25.48 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.515 1.134 . . . . 61.33 109.351 -179.999 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.99 147.35 33.85 Favored 'Trans proline' 0 C--N 1.359 1.13 0 O-C-N 124.447 1.762 . . . . 72.04 111.019 179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 0.606 HG21 ' CD2' ' A' ' 830' ' ' HIS . 0.2 OUTLIER -113.98 133.41 60.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.517 1.136 . . . . 72.21 109.238 -179.978 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.713 HG22 ' H ' ' A' ' 888' ' ' LYS . 1.2 mt -119.06 -176.38 1.03 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 54.42 109.276 -179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.713 ' H ' HG22 ' A' ' 887' ' ' ILE . 9.9 ptpt -120.88 -174.78 2.9 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.513 1.133 . . . . 63.54 109.311 179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -86.66 -31.74 6.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.502 1.126 . . . . 74.21 109.322 -179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -92.85 26.0 2.93 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.118 . . . . 74.42 110.306 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . 0.554 ' CB ' HG22 ' A' ' 887' ' ' ILE . 1.0 OUTLIER -92.91 -34.52 13.76 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.462 1.101 . . . . 72.03 110.03 179.984 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . 0.648 ' CD1' HD23 ' A' ' 808' ' ' LEU . 0.6 OUTLIER -144.21 165.75 26.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.151 . . . . 74.52 111.015 179.995 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.705 HG12 ' HB3' ' A' ' 904' ' ' LEU . 1.2 m -97.15 164.77 2.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.514 1.134 . . . . 73.12 109.306 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.418 HG12 ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -122.12 110.31 26.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.104 . . . . 65.11 109.247 -179.949 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 61.8 tt0 -110.5 97.16 6.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 74.53 110.312 179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.4 OUTLIER -48.33 140.2 7.89 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.572 1.17 . . . . 74.43 109.292 -179.982 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . 0.429 ' CD1' ' HA ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -88.69 -8.93 10.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 71.4 109.266 -179.986 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . 0.603 ' HB2' ' CG ' ' A' ' 802' ' ' ASP . . . -91.73 -11.69 36.07 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.494 1.121 . . . . 70.42 109.276 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . 0.645 ' OG1' HG23 ' A' ' 901' ' ' VAL . 2.4 p -135.8 -47.16 0.67 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.586 1.179 . . . . 55.42 110.406 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.459 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 94.46 18.96 33.94 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.467 1.104 . . . . 44.21 111.001 179.978 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . 0.645 HG23 ' OG1' ' A' ' 899' ' ' THR . 4.7 t -90.48 114.94 28.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.517 0.775 . . . . 63.15 109.292 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . 0.427 HE22 ' NZ ' ' A' ' 814' ' ' LYS . 0.7 OUTLIER -90.04 147.74 23.47 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.495 1.122 . . . . 74.5 110.28 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.4 m -152.97 148.57 27.25 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.476 1.11 . . . . 72.33 110.399 180.0 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . 0.705 ' HB3' HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -137.48 116.74 12.65 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.558 1.161 . . . . 60.32 109.245 -179.972 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . 0.568 ' CD1' ' HB3' ' A' ' 910' ' ' ASP . 5.0 m-85 -100.45 169.08 9.33 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 73.11 111.022 179.95 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 36.9 m -112.3 -17.96 12.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.501 1.126 . . . . 73.21 109.993 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -111.18 155.17 23.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.5 1.125 . . . . 65.34 109.313 179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . 0.588 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 5.8 m95 -78.98 -21.67 46.73 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.501 1.125 . . . . 74.13 107.979 179.967 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -67.08 -17.42 64.88 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.445 1.091 . . . . 73.34 109.273 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . 0.568 ' HB3' ' CD1' ' A' ' 905' ' ' TYR . 12.1 m-20 -82.76 -11.44 58.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 73.32 109.303 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . 0.588 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -62.6 157.06 21.54 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 75.45 111.017 179.974 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 5.0 m-70 -132.08 43.14 3.06 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.442 1.089 . . . . 74.52 109.585 179.984 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . 0.566 ' CD2' ' OH ' ' A' ' 831' ' ' TYR . 2.7 m-85 -120.63 -161.46 0.89 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 75.45 111.02 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 10.7 pt-20 -152.89 165.48 35.34 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.453 1.096 . . . . 64.35 110.319 -179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . 0.466 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 0.0 OUTLIER -69.84 127.04 31.52 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.505 1.128 . . . . 63.15 109.349 179.955 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.713 HG23 ' HD2' ' A' ' 917' ' ' PRO . 14.1 mt -133.44 142.3 43.6 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.541 1.15 . . . . 70.0 109.263 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.713 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.4 Cg_endo -75.0 116.27 4.54 Favored 'Trans proline' 0 C--N 1.361 1.193 0 O-C-N 124.508 1.794 . . . . 43.33 110.984 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 0.561 ' CE2' HG12 ' A' ' 884' ' ' ILE . 7.4 t80 -55.99 104.92 0.15 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 72.42 110.954 -179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -73.83 122.08 86.71 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.471 1.107 . . . . 73.54 109.278 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.98 -15.07 20.99 Favored 'Trans proline' 0 C--N 1.36 1.151 0 O-C-N 124.454 1.765 . . . . 70.31 110.99 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -69.2 -27.19 65.28 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.138 . . . . 74.52 109.291 -179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . 0.633 ' HB2' HD22 ' A' ' 834' ' ' LEU . 2.3 mt-10 -82.99 -49.71 9.3 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.547 1.154 . . . . 70.33 110.307 -179.988 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . . . . . . . . . 3.1 ttm -40.73 -46.58 2.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.512 1.132 . . . . 71.01 110.971 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 8.3 t -151.0 176.33 11.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.556 1.16 . . . . 63.4 109.975 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 1.6 ttpm? . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.482 1.113 . . . . 44.24 109.337 179.97 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 109.33 -0.619 . . . . 62.32 109.33 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 43.0 m -106.72 -23.76 12.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.521 1.138 . . . . 64.24 110.038 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 26.5 mt-30 72.8 36.12 0.96 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.484 1.115 . . . . 72.43 110.313 -180.0 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 32.6 tt0 -92.72 144.78 24.97 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.524 1.14 . . . . 73.21 110.275 -179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -129.58 159.99 66.78 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.499 1.124 . . . . 63.2 109.309 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.02 170.96 19.27 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.539 1.81 . . . . 72.35 110.984 -179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -126.5 163.39 40.92 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.105 . . . . 74.52 109.279 -179.994 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.0 Cg_endo -75.05 -178.03 3.89 Favored 'Trans proline' 0 C--N 1.36 1.156 0 O-C-N 124.504 1.792 . . . . 75.45 110.934 -179.942 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.426 ' CG2' ' HA ' ' A' ' 898' ' ' ALA . 2.7 t -96.27 137.01 21.67 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.5 1.125 . . . . 53.13 109.256 -179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 -85.76 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.481 1.78 . . . . 75.12 110.979 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 5.3 m-20 -83.98 -177.58 6.71 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 73.15 109.323 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -121.44 142.07 50.38 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.449 1.093 . . . . 73.44 109.309 179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 3.4 mm-40 58.43 33.35 23.04 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.478 1.111 . . . . 73.14 110.282 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.46 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.3 t-20 -127.27 146.68 50.35 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.546 1.154 . . . . 62.21 109.331 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.812 ' HD2' HG22 ' A' ' 894' ' ' VAL . 16.7 ttpt -126.49 151.83 47.28 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.556 1.16 . . . . 71.33 109.288 -179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.612 ' HG3' HD23 ' A' ' 816' ' ' LEU . 22.8 ttmt -96.5 159.21 15.06 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.15 . . . . 75.32 109.348 179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.56 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.3 mp -129.35 146.96 51.14 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.5 1.125 . . . . 72.41 109.284 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . 0.574 HD23 ' C ' ' A' ' 814' ' ' LYS . 5.9 mp -127.41 163.29 24.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 64.44 109.301 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.488 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 1.6 t -102.87 112.17 24.85 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.507 1.129 . . . . 54.4 108.295 179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . 0.554 ' HD2' HD22 ' A' ' 904' ' ' LEU . 28.5 ttt-85 -43.74 -26.49 0.25 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.489 1.118 . . . . 74.14 110.307 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.513 ' HD2' ' CG ' ' A' ' 871' ' ' HIS . 0.1 OUTLIER -40.85 -74.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.13 . . . . 72.3 109.271 179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 19.7 p -123.7 21.06 9.31 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.507 1.129 . . . . 71.23 108.286 -179.954 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.574 ' C ' HD23 ' A' ' 809' ' ' LEU . 2.7 mmmm 51.7 65.42 1.5 Allowed 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.527 1.142 . . . . 54.05 109.307 179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . 0.406 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -131.64 146.0 51.96 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.464 1.103 . . . . 74.24 109.345 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.708 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.4 tm? -40.0 137.58 0.94 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.482 1.114 . . . . 71.14 109.293 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.509 ' N ' HD13 ' A' ' 816' ' ' LEU . . . -123.06 -44.3 2.18 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 51.35 109.277 -179.976 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.6 p -174.98 -173.99 0.74 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.471 1.107 . . . . 54.52 108.303 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 49.6 m-85 -123.19 157.61 32.63 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.543 1.152 . . . . 75.14 110.978 -179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.613 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -79.56 -12.94 59.83 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 71.53 110.395 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . . . . . . . . . . . -76.85 -7.95 56.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.522 1.139 . . . . 75.21 109.296 179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . 0.421 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 66.0 m-20 -123.82 -0.86 8.46 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.514 1.134 . . . . 73.4 109.315 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 1.03 HG23 HG12 ' A' ' 833' ' ' VAL . 1.0 OUTLIER -92.04 122.1 43.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.536 1.148 . . . . 71.22 109.282 -179.97 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . 0.55 ' HD3' HG22 ' A' ' 916' ' ' ILE . 29.6 mtt180 -140.39 117.5 11.21 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 75.41 110.337 179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.615 HG12 ' O ' ' A' ' 830' ' ' HIS . 5.7 m -78.88 142.34 14.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 70.22 109.324 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.663 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.4 mt -85.56 83.19 2.03 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 75.01 109.298 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 16.6 mt-10 73.23 19.66 3.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.558 1.162 . . . . 73.55 110.349 -179.972 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . 0.468 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 18.1 mt-10 66.08 33.65 7.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 71.13 110.279 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . 0.565 ' HB3' ' CD2' ' A' ' 830' ' ' HIS . 43.5 t -109.38 -27.56 9.42 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.513 1.133 . . . . 74.44 108.31 179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 0.615 ' O ' HG12 ' A' ' 825' ' ' VAL . 0.0 OUTLIER -143.59 164.35 30.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 62.32 109.615 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . 0.614 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 8.5 m-85 -118.91 104.85 10.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.521 1.138 . . . . 75.03 110.997 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . 0.708 HG22 ' HA ' ' A' ' 886' ' ' VAL . 9.8 p -135.42 164.75 27.06 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.495 1.122 . . . . 65.04 110.422 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 1.03 HG12 HG23 ' A' ' 823' ' ' VAL . 1.0 OUTLIER -135.26 165.93 29.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.45 1.094 . . . . 74.13 109.275 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.715 HD22 ' HB2' ' A' ' 922' ' ' GLU . 0.3 OUTLIER -121.83 168.58 11.69 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.487 1.117 . . . . 63.33 109.313 179.958 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . 0.598 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 102.54 145.45 15.86 Favored Glycine 0 CA--C 1.53 1.006 0 O-C-N 124.473 1.108 . . . . 70.24 111.002 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 8.0 p-10 -80.22 -11.77 59.7 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.446 0.733 . . . . 61.12 109.311 179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . 0.422 ' O ' ' CG ' ' A' ' 840' ' ' GLU . . . -57.49 -41.01 79.86 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.506 1.129 . . . . 61.11 109.314 179.973 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . 0.598 ' CD2' ' O ' ' A' ' 835' ' ' GLY . 0.6 OUTLIER -86.47 -22.57 26.4 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.453 1.096 . . . . 55.14 111.013 -179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . 0.602 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 21.3 mtmt -59.89 -23.94 63.87 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 63.3 109.267 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . 0.422 ' CG ' ' O ' ' A' ' 837' ' ' ALA . 9.3 pt-20 -91.77 -12.05 34.95 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.486 1.116 . . . . 70.14 110.298 179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 79.3 m -88.51 -20.57 24.92 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.525 1.141 . . . . 74.44 108.281 -179.937 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.602 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.1 OUTLIER -124.46 -172.77 2.63 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 41.44 111.017 179.949 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.587 HG13 ' HB2' ' A' ' 865' ' ' ALA . 7.8 m -152.23 167.18 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.476 1.11 . . . . 64.21 109.296 179.955 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . 0.412 ' HA ' ' O ' ' A' ' 861' ' ' LYS . 0.0 OUTLIER -135.29 116.2 14.12 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.504 1.128 . . . . 61.22 110.022 -179.957 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . 0.507 ' HG2' ' CD1' ' A' ' 863' ' ' PHE . 6.2 mmm-85 -126.55 101.79 26.95 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.511 1.132 . . . . 75.43 110.294 -179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . 0.402 ' O ' ' C ' ' A' ' 847' ' ' HIS . 18.2 Cg_endo -75.04 -34.28 3.91 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.482 1.78 . . . . 64.43 110.979 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . 0.555 ' CB ' ' HD3' ' A' ' 848' ' ' PRO . 0.6 OUTLIER -39.46 -61.85 0.93 Allowed Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.453 1.095 . . . . 74.32 109.585 179.944 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . 0.555 ' HD3' ' CB ' ' A' ' 847' ' ' HIS . 18.3 Cg_endo -75.01 142.25 27.59 Favored 'Trans proline' 0 C--N 1.36 1.145 0 O-C-N 124.546 1.814 . . . . 64.23 110.997 -179.982 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 33.9 mtmt -140.76 107.84 6.45 Favored Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.532 1.145 . . . . 73.44 109.329 179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . 0.429 ' CD ' ' HG2' ' A' ' 861' ' ' LYS . 18.3 Cg_endo -75.0 -162.34 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.183 0 O-C-N 124.468 1.773 . . . . 64.43 110.989 -179.929 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -119.45 165.35 14.48 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.528 1.142 . . . . 61.2 109.317 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 35.2 tp60 73.15 63.75 0.1 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.509 1.131 . . . . 74.22 110.289 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . 0.433 ' CB ' ' HE2' ' A' ' 858' ' ' LYS . 5.0 p90 -69.07 -176.31 0.86 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 72.23 111.031 179.95 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 3.8 t -117.61 -174.53 2.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.496 1.122 . . . . 63.04 110.006 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -83.89 70.54 10.43 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 74.12 109.998 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . 0.674 ' CZ ' ' CE2' ' A' ' 879' ' ' TYR . 0.3 OUTLIER -174.12 -174.63 0.92 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.468 1.105 . . . . 64.44 110.992 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 8.3 mt-10 -104.45 94.84 5.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.139 . . . . 71.33 110.326 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . 0.938 ' HZ2' HG21 ' A' ' 875' ' ' ILE . 9.1 mtmt -77.18 101.49 6.2 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 71.04 109.29 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 14.7 ttt180 -96.58 1.99 51.83 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.478 1.111 . . . . 63.31 110.285 -179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . . . . . . . . . . . -178.93 143.44 0.22 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.517 1.136 . . . . 72.04 109.295 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . 0.929 ' HG3' HG22 ' A' ' 875' ' ' ILE . 0.0 OUTLIER -97.99 160.95 13.98 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.508 1.13 . . . . 73.31 109.315 179.972 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.557 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.1 pp -125.47 152.27 32.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.542 1.151 . . . . 73.12 109.281 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . 0.557 ' CD1' ' C ' ' A' ' 862' ' ' ILE . 1.6 m-85 -150.63 177.1 10.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.509 1.131 . . . . 74.24 110.969 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 14.1 p -73.71 127.32 32.49 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.511 1.132 . . . . 71.3 108.289 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . 0.587 ' HB2' HG13 ' A' ' 843' ' ' VAL . . . -67.77 -13.09 61.83 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.44 1.087 . . . . 71.45 109.316 179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 2.3 mmp_? -62.37 -175.44 0.08 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 75.14 110.303 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 14.2 tp60 -55.71 -51.97 65.5 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.507 1.129 . . . . 72.33 110.282 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 3.5 m-20 -42.68 119.85 1.56 Allowed 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.497 1.123 . . . . 62.03 109.291 179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 3.6 t -108.37 -21.46 12.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.513 1.133 . . . . 70.45 108.307 179.982 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 16.1 p -96.9 34.51 1.7 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.509 1.131 . . . . 74.43 110.028 179.932 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . 0.513 ' CG ' ' HD2' ' A' ' 812' ' ' LYS . 63.1 t60 -125.89 111.92 15.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 75.14 109.621 179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 8.0 p-10 -100.86 117.46 34.97 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.526 1.142 . . . . 75.4 109.35 179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.488 ' CZ2' ' SG ' ' A' ' 810' ' ' CYS . 24.1 m0 -75.15 -58.33 3.35 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.511 1.132 . . . . 75.14 108.001 -179.983 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . . . . . . . . . . . -153.25 -134.89 2.07 Favored Glycine 0 CA--C 1.529 0.963 0 O-C-N 124.511 1.132 . . . . 72.33 111.006 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.938 HG21 ' HZ2' ' A' ' 858' ' ' LYS . 1.5 pp -149.69 156.69 6.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.496 0.762 . . . . 72.44 109.269 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.463 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 5.9 t-80 -106.94 107.76 18.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.466 1.104 . . . . 70.35 109.579 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.427 HG12 ' HG2' ' A' ' 858' ' ' LYS . 19.0 m -103.6 -170.67 0.29 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.502 1.126 . . . . 71.43 109.306 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 10.5 tmtt? -145.59 129.22 17.1 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.492 1.12 . . . . 71.32 109.312 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.674 ' CE2' ' CZ ' ' A' ' 856' ' ' PHE . 6.9 m-85 -101.64 165.19 11.36 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 64.31 111.036 179.993 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 2.3 mptp? -74.3 -1.69 21.85 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.482 1.114 . . . . 73.31 109.293 -179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 0.1 OUTLIER -109.39 -49.27 3.13 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 71.31 110.391 -179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . 0.606 ' CD1' ' HE3' ' A' ' 923' ' ' MET . 6.0 m-85 -151.47 174.2 13.67 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.53 1.144 . . . . 70.12 110.966 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . 0.504 ' O ' HG23 ' A' ' 884' ' ' ILE . 3.1 pt-20 -121.95 113.72 19.98 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.519 1.137 . . . . 64.5 110.261 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.56 HG12 ' CZ ' ' A' ' 918' ' ' PHE . 0.8 OUTLIER -156.45 160.87 30.46 Favored Pre-proline 0 C--N 1.325 -0.5 0 O-C-N 124.47 1.106 . . . . 72.21 109.273 -179.987 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . 0.444 ' HA ' ' HA ' ' A' ' 876' ' ' HIS . 18.2 Cg_endo -75.0 164.55 33.13 Favored 'Trans proline' 0 C--N 1.36 1.184 0 O-C-N 124.521 1.801 . . . . 75.12 111.002 -179.981 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 0.708 ' HA ' HG22 ' A' ' 832' ' ' THR . 16.0 t -134.4 135.1 54.41 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.44 1.087 . . . . 72.14 109.272 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.691 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.7 mm -123.89 179.83 2.59 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.496 1.123 . . . . 73.1 109.339 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.691 ' H ' HG22 ' A' ' 887' ' ' ILE . 0.6 OUTLIER -109.24 -170.61 1.69 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 62.35 109.294 179.986 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.516 HD12 ' HB2' ' A' ' 905' ' ' TYR . 0.0 OUTLIER -96.69 -30.45 3.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 75.23 109.319 179.969 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -93.26 6.22 48.81 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 70.22 110.284 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . 0.405 ' CB ' HG22 ' A' ' 887' ' ' ILE . 41.2 t -72.25 -36.62 69.12 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 75.31 110.032 -179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -141.96 169.05 18.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.479 1.112 . . . . 73.25 111.011 179.928 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.603 HG21 HE21 ' A' ' 902' ' ' GLN . 1.2 m -95.56 164.67 2.1 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.515 1.134 . . . . 75.31 109.299 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.812 HG22 ' HD2' ' A' ' 806' ' ' LYS . 1.2 p -120.9 111.49 31.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.479 1.112 . . . . 74.31 109.298 179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . 0.434 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.9 tt0 -110.98 119.74 40.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.534 1.146 . . . . 70.44 110.283 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -75.95 141.41 42.26 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.11 . . . . 70.54 109.289 179.972 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -89.29 -6.62 10.82 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.451 0 O-C-N 124.467 1.104 . . . . 61.25 109.334 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . 0.426 ' HA ' ' CG2' ' A' ' 800' ' ' VAL . . . -98.53 -25.22 14.83 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.497 1.123 . . . . 70.15 109.338 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . 0.96 ' OG1' HG12 ' A' ' 901' ' ' VAL . 15.3 p -114.71 -29.19 6.86 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.55 1.156 . . . . 64.21 110.355 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . . . . . . . . . . . 68.85 27.29 74.0 Favored Glycine 0 CA--C 1.53 0.971 0 O-C-N 124.483 1.115 . . . . 65.52 111.0 179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . 0.96 HG12 ' OG1' ' A' ' 899' ' ' THR . 6.1 p -111.6 126.23 68.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.445 0.732 . . . . 73.53 109.294 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . 0.603 HE21 HG21 ' A' ' 893' ' ' VAL . 9.1 pt20 -96.93 149.59 21.72 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.537 1.148 . . . . 71.33 110.305 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.3 m -153.87 141.9 20.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.514 1.134 . . . . 65.34 110.411 -179.953 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . 0.554 HD22 ' HD2' ' A' ' 811' ' ' ARG . 0.4 OUTLIER -121.32 129.6 53.19 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.532 1.145 . . . . 64.21 109.294 179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . 0.516 ' HB2' HD12 ' A' ' 889' ' ' ILE . 7.1 m-85 -104.82 -170.98 1.84 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.534 1.146 . . . . 75.54 111.021 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 11.9 t -127.74 -53.11 1.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.455 1.097 . . . . 75.33 109.978 -179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -91.7 159.76 15.69 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.502 1.126 . . . . 73.14 109.329 -179.998 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . 0.597 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 49.5 m0 -72.07 -27.44 62.68 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.49 1.119 . . . . 72.31 108.003 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 4.9 ptpt -69.37 -16.05 63.44 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.127 . . . . 72.05 109.28 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . 0.431 ' CB ' ' HB3' ' A' ' 905' ' ' TYR . 1.7 m-20 -86.29 -9.72 55.91 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.487 1.117 . . . . 70.12 109.247 -179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . 0.597 ' CD1' ' O ' ' A' ' 908' ' ' TRP . 0.1 OUTLIER -62.42 156.89 21.42 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.437 1.086 . . . . 63.33 110.979 -179.985 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . 0.485 ' CG ' ' O ' ' A' ' 912' ' ' HIS . 43.1 t-80 -121.24 25.17 9.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 72.42 109.581 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . . . . . . . . . 33.0 m-85 -99.86 -169.24 1.71 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.466 1.103 . . . . 74.45 111.026 179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 6.4 pt-20 -135.73 164.51 27.72 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.526 1.141 . . . . 64.54 110.309 179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . 0.468 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 3.3 ptpp? -81.06 126.71 31.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.488 1.117 . . . . 75.22 109.295 -179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.55 HG22 ' HD3' ' A' ' 824' ' ' ARG . 20.9 mt -135.73 134.78 20.99 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.123 . . . . 62.03 109.343 179.952 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.431 ' HD3' ' HA ' ' A' ' 916' ' ' ILE . 18.3 Cg_endo -75.02 113.92 3.91 Favored 'Trans proline' 0 C--N 1.36 1.176 0 O-C-N 124.55 1.816 . . . . 64.03 110.995 -179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 0.56 ' CZ ' HG12 ' A' ' 884' ' ' ILE . 11.2 t80 -41.92 100.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.429 1.081 . . . . 74.13 111.008 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 9.8 m-20 -75.53 128.3 84.31 Favored Pre-proline 0 C--N 1.325 -0.494 0 O-C-N 124.508 1.13 . . . . 65.43 109.262 -179.991 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . 0.523 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -74.99 -18.29 18.87 Favored 'Trans proline' 0 C--N 1.361 1.208 0 O-C-N 124.484 1.781 . . . . 72.13 111.011 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -64.37 -25.02 67.84 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.53 1.144 . . . . 74.2 109.287 -179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . 0.715 ' HB2' HD22 ' A' ' 834' ' ' LEU . 2.2 mt-10 -82.84 -32.04 27.74 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 72.22 110.27 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . 0.606 ' HE3' ' CD1' ' A' ' 882' ' ' PHE . 18.5 tpp -57.93 -63.0 1.41 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.536 1.147 . . . . 70.45 111.014 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.2 m -144.4 159.21 43.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.498 1.124 . . . . 74.32 109.958 179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 21.2 ttpp . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.469 1.105 . . . . 73.32 109.289 179.999 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 15.3 p-10 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.271 -0.641 . . . . 74.11 109.271 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 4.8 m -84.38 166.5 17.32 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 72.3 109.938 -179.929 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 1.7 mp0 -122.29 25.76 8.78 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.458 1.099 . . . . 73.34 110.36 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 20.6 pt-20 -62.05 170.03 2.38 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 64.5 110.285 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 29.9 mmtm -107.87 154.82 40.8 Favored Pre-proline 0 C--N 1.324 -0.511 0 O-C-N 124.524 1.14 . . . . 62.23 109.267 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 177.75 8.17 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.492 1.785 . . . . 43.44 111.004 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 20.4 mtmm -96.59 163.65 19.96 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 73.01 109.328 179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.04 134.41 17.71 Favored 'Trans proline' 0 C--N 1.361 1.205 0 O-C-N 124.46 1.769 . . . . 74.44 111.001 179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.697 HG13 ' HD2' ' A' ' 801' ' ' PRO . 77.5 t -128.72 142.91 46.55 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 64.01 109.322 179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . 0.697 ' HD2' HG13 ' A' ' 800' ' ' VAL . 18.3 Cg_endo -74.94 -89.7 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.171 0 O-C-N 124.47 1.774 . . . . 75.51 111.0 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 4.8 t0 -143.44 -172.29 3.68 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.512 1.132 . . . . 52.54 109.33 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 9.5 pttp -137.22 -179.58 5.8 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.508 1.13 . . . . 73.44 109.333 179.965 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 2.5 pt-20 -133.81 -52.71 0.86 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.477 1.11 . . . . 70.41 110.31 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.683 ' ND2' ' HB2' ' A' ' 821' ' ' ALA . 1.4 t-20 -126.93 150.49 49.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.486 1.116 . . . . 73.51 109.293 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.732 ' HZ1' ' CD2' ' A' ' 912' ' ' HIS . 12.4 ttpt -124.98 151.37 45.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 71.33 109.342 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.474 ' C ' HD12 ' A' ' 808' ' ' LEU . 20.3 ttpt -96.74 163.08 13.15 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.495 1.122 . . . . 70.4 109.294 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.726 ' HG ' HG13 ' A' ' 894' ' ' VAL . 6.5 mp -129.41 153.1 48.25 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 61.11 109.268 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . 0.674 HD23 ' C ' ' A' ' 814' ' ' LYS . 2.9 mp -129.95 164.36 24.4 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.527 1.142 . . . . 34.34 109.338 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.403 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.7 t -100.75 107.56 19.18 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.497 1.123 . . . . 60.42 108.267 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . 0.692 ' HD2' HD22 ' A' ' 904' ' ' LEU . 57.0 ttt180 -42.15 -27.57 0.14 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.524 1.14 . . . . 74.34 110.3 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.494 ' HG3' ' CG ' ' A' ' 871' ' ' HIS . 0.0 OUTLIER -40.4 -74.61 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.471 1.107 . . . . 64.4 109.256 -179.997 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 2.3 t -125.04 22.62 7.93 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 53.41 108.324 -179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.674 ' C ' HD23 ' A' ' 809' ' ' LEU . 0.9 OUTLIER 51.03 69.19 0.68 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.497 1.123 . . . . 74.13 109.258 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . 0.402 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -132.02 144.37 50.72 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 75.43 109.251 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.599 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.3 tm? -40.12 127.89 2.22 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 63.22 109.281 179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.498 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -113.14 -49.17 2.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.479 1.112 . . . . 71.13 109.287 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 1.4 p -176.29 -175.58 0.7 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.537 1.148 . . . . 75.42 108.295 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . 0.796 ' O ' HG23 ' A' ' 823' ' ' VAL . 96.4 m-85 -123.22 146.2 48.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 75.02 110.956 -179.947 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.611 HG21 ' HE1' ' A' ' 913' ' ' PHE . 0.7 OUTLIER -72.59 -4.13 28.92 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.541 1.151 . . . . 72.33 110.415 179.964 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . 0.683 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -71.19 -20.94 62.21 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 72.1 109.336 179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . 0.606 ' CG ' ' CZ ' ' A' ' 838' ' ' PHE . 0.9 OUTLIER -111.0 -24.73 10.19 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.494 1.121 . . . . 62.22 109.293 -179.979 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 0.796 HG23 ' O ' ' A' ' 819' ' ' TYR . 12.4 t -72.74 113.67 10.66 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 61.43 109.287 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . 0.442 ' NH1' ' OE2' ' A' ' 922' ' ' GLU . 0.2 OUTLIER -129.94 123.57 31.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.54 1.15 . . . . 74.12 110.251 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.799 HG23 ' HA ' ' A' ' 915' ' ' LYS . 3.8 m -75.91 142.46 14.42 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.517 1.135 . . . . 75.2 109.307 179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.643 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.7 mt -92.64 82.79 1.78 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.52 0 O-C-N 124.522 1.139 . . . . 72.51 109.315 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 36.3 mm-40 67.76 38.25 2.99 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.529 1.143 . . . . 73.2 110.303 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . . . . . . . . . 18.9 mt-10 50.65 42.76 27.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.137 . . . . 74.32 110.345 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 12.5 m -115.09 -39.37 3.66 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 72.44 108.309 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . . . . . . . . . 5.4 m80 -161.47 147.83 14.27 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.52 1.137 . . . . 75.33 109.626 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . 0.559 ' HD1' HG12 ' A' ' 823' ' ' VAL . 21.3 m-85 -87.85 142.83 27.5 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.513 1.133 . . . . 72.23 111.025 179.965 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . 0.504 HG23 ' O ' ' A' ' 831' ' ' TYR . 23.3 p -156.96 126.23 6.02 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.464 1.102 . . . . 52.53 110.388 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 0.581 HG21 ' CD2' ' A' ' 838' ' ' PHE . 0.2 OUTLIER -111.34 157.45 12.19 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.493 1.121 . . . . 73.41 109.334 179.962 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 1.015 HD22 ' CZ ' ' A' ' 918' ' ' PHE . 0.2 OUTLIER -140.27 167.49 22.03 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.518 1.136 . . . . 72.1 109.315 -179.97 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 133.15 126.82 2.73 Favored Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.536 1.148 . . . . 75.03 111.038 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -55.86 -30.28 61.25 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 0.763 . . . . 71.23 109.312 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -66.67 -28.33 68.37 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.491 1.12 . . . . 45.33 109.279 -179.987 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . 0.606 ' CZ ' ' CG ' ' A' ' 822' ' ' ASP . 6.2 m-85 -86.51 -22.84 26.16 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.482 1.114 . . . . 74.2 111.01 179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . 0.454 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 63.9 mttm -61.87 -29.18 70.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 73.3 109.281 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 1.5 pt-20 -95.8 -7.77 36.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.43 1.081 . . . . 62.21 110.292 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 96.0 m -87.62 -10.11 52.35 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 1.115 . . . . 70.22 108.309 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.518 ' C ' ' HB2' ' A' ' 865' ' ' ALA . 0.2 OUTLIER -137.12 -171.66 3.0 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.464 1.102 . . . . 74.4 110.987 -179.939 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.562 HG22 ' O ' ' A' ' 863' ' ' PHE . 19.2 m -142.92 168.83 13.05 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.47 1.106 . . . . 62.25 109.296 179.968 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . 0.492 ' O ' ' CZ ' ' A' ' 845' ' ' ARG . 60.0 p -133.89 120.36 20.29 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 71.33 109.959 179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . 0.566 ' HG3' ' CE1' ' A' ' 863' ' ' PHE . 1.4 mmp_? -105.79 133.42 20.2 Favored Pre-proline 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.128 . . . . 74.11 110.312 -179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . 0.481 ' O ' ' C ' ' A' ' 847' ' ' HIS . 18.2 Cg_endo -74.98 -92.41 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.157 0 O-C-N 124.494 1.787 . . . . 54.23 110.966 -179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . 0.61 ' O ' ' CD2' ' A' ' 847' ' ' HIS . 28.9 p-80 33.19 89.26 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.519 1.137 . . . . 74.21 109.616 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 130.12 13.0 Favored 'Trans proline' 0 C--N 1.36 1.174 0 O-C-N 124.5 1.79 . . . . 54.4 111.018 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . 0.461 ' CG ' ' HD2' ' A' ' 850' ' ' PRO . 1.1 ttpm? -141.36 144.87 35.72 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.531 1.144 . . . . 73.41 109.297 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . 0.461 ' HD2' ' CG ' ' A' ' 849' ' ' LYS . 18.3 Cg_endo -75.01 -89.99 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.147 0 O-C-N 124.526 1.803 . . . . 60.5 111.003 179.963 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 14.1 mmmt 39.85 43.78 1.26 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.148 . . . . 75.4 109.299 179.991 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 14.1 pt20 -59.14 135.22 57.57 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.117 . . . . 70.32 110.312 179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 2.8 t80 -141.65 -174.3 4.02 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.49 1.119 . . . . 74.24 111.011 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 6.6 m -63.04 -21.89 66.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 52.14 109.986 179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 44.4 t -53.43 -172.22 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.455 1.097 . . . . 64.33 109.993 -179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -82.99 -175.1 5.66 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.451 1.094 . . . . 75.21 111.028 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -90.02 94.73 9.91 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.474 1.109 . . . . 71.3 110.25 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . . . . . . . . . 12.2 pttm -98.86 124.58 43.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.536 1.147 . . . . 62.12 109.327 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 1.5 mpt_? -116.0 -0.79 12.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.119 . . . . 52.12 110.283 -179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . 0.504 ' O ' ' CB ' ' A' ' 876' ' ' HIS . . . -164.1 121.33 1.71 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 63.1 109.241 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . 0.783 ' HG3' HG22 ' A' ' 875' ' ' ILE . 9.4 mptt -76.5 176.51 8.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 71.14 109.299 179.945 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.576 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.6 pp -153.77 148.26 13.59 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.498 1.124 . . . . 73.14 109.247 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . 0.576 ' CD1' ' C ' ' A' ' 862' ' ' ILE . 4.5 m-85 -144.7 177.59 8.59 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.47 1.106 . . . . 64.53 110.997 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . . . . . . . . . 7.3 m -62.09 145.05 54.38 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.485 1.115 . . . . 53.15 108.283 179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . 0.518 ' HB2' ' C ' ' A' ' 842' ' ' PHE . . . -92.69 -11.69 33.4 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.5 1.125 . . . . 74.02 109.313 179.953 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -60.61 -170.89 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.486 1.116 . . . . 74.12 110.29 179.958 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 49.0 mt-30 -66.47 -9.79 37.79 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.516 1.135 . . . . 74.12 110.271 -179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 11.7 m-80 -98.93 129.59 45.27 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 63.02 109.275 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 36.4 t -110.36 -34.21 6.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.49 1.119 . . . . 54.11 108.31 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 2.1 p -59.76 -15.58 21.27 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.435 1.085 . . . . 60.32 110.003 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . 0.494 ' CG ' ' HG3' ' A' ' 812' ' ' LYS . 3.4 m-70 -85.48 102.95 13.91 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.46 1.1 . . . . 75.33 109.626 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . 0.483 ' CB ' ' CD2' ' A' ' 863' ' ' PHE . 1.1 p-10 -104.02 133.4 49.03 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.471 1.107 . . . . 71.12 109.313 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.64 ' O ' HG23 ' A' ' 887' ' ' ILE . 33.4 m0 -77.91 -62.18 1.75 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.48 1.112 . . . . 72.24 108.006 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . 0.82 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -164.71 -103.16 0.17 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.448 1.093 . . . . 42.41 110.997 179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.82 HG23 ' O ' ' A' ' 874' ' ' GLY . 0.7 OUTLIER -163.82 175.92 0.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.495 0.762 . . . . 75.02 109.244 -180.0 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.504 ' CB ' ' O ' ' A' ' 860' ' ' ALA . 1.8 t60 -111.42 111.42 22.44 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.493 1.12 . . . . 71.42 109.591 -179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.75 HG13 HD13 ' A' ' 875' ' ' ILE . 28.5 m -107.75 -170.23 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.482 1.114 . . . . 72.04 109.292 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 57.3 tttp -141.58 152.72 44.29 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 73.54 109.29 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . . . . . . . . . 3.1 t80 -134.72 163.39 29.89 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 73.41 111.016 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -59.89 -16.19 27.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.438 1.086 . . . . 62.51 109.284 179.97 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . 0.816 HG22 ' CE1' ' A' ' 882' ' ' PHE . 2.3 m -94.73 -67.88 0.83 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.533 1.146 . . . . 75.23 110.399 -179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . 0.816 ' CE1' HG22 ' A' ' 881' ' ' THR . 21.1 m-85 -148.37 173.0 13.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 63.43 110.955 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . 0.476 ' C ' HD13 ' A' ' 884' ' ' ILE . 10.0 pt-20 -102.49 113.02 26.01 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.456 1.098 . . . . 53.12 110.317 179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.856 HG21 ' CZ ' ' A' ' 918' ' ' PHE . 0.1 OUTLIER -139.54 160.19 62.51 Favored Pre-proline 0 C--N 1.326 -0.444 0 O-C-N 124.509 1.131 . . . . 63.51 109.296 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . 0.402 ' HA ' ' HA ' ' A' ' 876' ' ' HIS . 18.2 Cg_endo -75.08 135.33 18.79 Favored 'Trans proline' 0 C--N 1.36 1.142 0 O-C-N 124.494 1.787 . . . . 61.21 110.992 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 0.482 ' CG2' HG21 ' A' ' 877' ' ' VAL . 2.7 t -110.86 108.36 25.25 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.461 1.1 . . . . 74.23 109.334 179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.64 HG23 ' O ' ' A' ' 873' ' ' TRP . 2.8 mm -104.87 172.52 1.57 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.549 1.155 . . . . 73.44 109.307 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.527 ' H ' HG22 ' A' ' 887' ' ' ILE . 9.2 ptpp? -94.01 -178.5 4.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 75.52 109.282 179.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.652 HD13 ' O ' ' A' ' 889' ' ' ILE . 0.3 OUTLIER -96.28 -26.64 4.1 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 74.31 109.288 179.96 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . 0.416 ' CG ' ' HD3' ' A' ' 888' ' ' LYS . 8.8 pt-20 -95.59 33.86 1.56 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.506 1.129 . . . . 73.53 110.319 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . 0.492 ' OG ' ' CG ' ' A' ' 888' ' ' LYS . 0.6 OUTLIER -100.78 -60.9 1.44 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.448 1.092 . . . . 74.23 110.004 179.985 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.1 p90 -117.63 169.75 9.31 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.142 . . . . 75.33 111.001 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.725 HG12 HD23 ' A' ' 904' ' ' LEU . 1.4 m -95.59 169.72 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.551 1.157 . . . . 44.12 109.277 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.726 HG13 ' HG ' ' A' ' 808' ' ' LEU . 0.3 OUTLIER -124.34 110.45 25.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.493 1.121 . . . . 65.15 109.319 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . 0.452 ' N ' ' O ' ' A' ' 807' ' ' LYS . 32.3 tt0 -112.82 120.56 41.9 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.551 1.157 . . . . 74.41 110.357 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.477 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -70.74 141.8 51.48 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 74.44 109.318 -179.994 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.4 OUTLIER -88.52 -4.6 10.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.473 1.108 . . . . 74.3 109.26 179.994 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.14 -11.75 22.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.551 1.157 . . . . 42.52 109.288 -179.981 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . 0.676 ' OG1' HG23 ' A' ' 901' ' ' VAL . 1.9 p -136.16 -45.27 0.63 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.485 1.116 . . . . 63.41 110.395 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.477 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 92.83 17.23 45.16 Favored Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.464 1.102 . . . . 71.41 110.966 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . 0.676 HG23 ' OG1' ' A' ' 899' ' ' THR . 6.9 t -87.53 112.7 23.75 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.503 0.766 . . . . 70.12 109.328 179.964 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 0.4 OUTLIER -94.91 146.47 24.21 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.107 . . . . 73.44 110.294 -179.975 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 18.9 m -153.75 157.71 39.87 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.518 1.136 . . . . 72.25 110.436 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . 0.725 HD23 HG12 ' A' ' 893' ' ' VAL . 0.3 OUTLIER -132.6 114.7 14.54 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 73.24 109.332 179.961 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . 0.618 ' HB2' HD12 ' A' ' 889' ' ' ILE . 9.6 m-30 -72.2 -169.32 0.49 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.545 1.153 . . . . 75.32 110.979 -179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 45.7 p -121.35 -50.73 2.11 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.456 1.097 . . . . 64.44 109.984 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . 0.492 ' HG3' ' CE3' ' A' ' 908' ' ' TRP . 0.0 OUTLIER -124.95 152.76 43.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 74.12 109.269 179.992 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . 0.542 ' CD1' ' HB ' ' A' ' 889' ' ' ILE . 2.7 m-90 -54.93 -43.37 73.28 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.475 1.11 . . . . 70.34 108.014 -179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . 0.467 ' CG ' ' HB3' ' A' ' 907' ' ' LYS . 0.2 OUTLIER -43.96 -26.94 0.32 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.516 1.135 . . . . 64.31 109.286 179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . 0.591 ' O ' ' CD2' ' A' ' 905' ' ' TYR . 24.9 t0 -91.33 39.23 0.99 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 70.4 109.296 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . 0.467 ' N ' ' O ' ' A' ' 908' ' ' TRP . 6.8 p90 -82.75 157.22 23.34 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.483 1.115 . . . . 74.11 110.973 -179.976 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . 0.732 ' CD2' ' HZ1' ' A' ' 806' ' ' LYS . 0.0 OUTLIER -121.62 9.39 10.19 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.56 1.163 . . . . 72.21 109.578 -179.987 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . 0.645 ' CE1' ' NE2' ' A' ' 912' ' ' HIS . 61.7 m-85 -111.56 -175.08 2.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.46 1.1 . . . . 74.54 111.007 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 7.3 pt-20 -129.7 156.51 44.15 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 70.44 110.274 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . 0.799 ' HA ' HG23 ' A' ' 825' ' ' VAL . 0.0 OUTLIER -65.38 120.66 13.22 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.532 1.145 . . . . 73.42 109.298 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.664 HG23 ' HD2' ' A' ' 917' ' ' PRO . 10.3 mt -122.22 140.86 33.26 Favored Pre-proline 0 C--N 1.325 -0.481 0 O-C-N 124.497 1.123 . . . . 74.21 109.314 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.664 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.4 Cg_endo -74.99 110.73 3.17 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.548 1.815 . . . . 74.33 111.031 179.987 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 1.015 ' CZ ' HD22 ' A' ' 834' ' ' LEU . 2.0 t80 -43.78 116.05 0.91 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.417 1.073 . . . . 73.41 110.988 179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -93.82 128.95 39.62 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.45 1.094 . . . . 65.21 109.293 179.983 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . 0.571 ' HB3' ' CZ ' ' A' ' 882' ' ' PHE . 18.2 Cg_endo -74.99 -10.51 21.26 Favored 'Trans proline' 0 C--N 1.36 1.179 0 O-C-N 124.49 1.784 . . . . 72.22 110.963 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -71.8 -29.5 64.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.459 1.099 . . . . 51.25 109.305 179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . 0.473 ' HB2' ' CD1' ' A' ' 834' ' ' LEU . 3.5 mt-10 -79.28 -22.36 44.77 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.113 . . . . 74.41 110.283 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . 0.444 ' HB2' ' CD1' ' A' ' 834' ' ' LEU . 6.0 ttp -102.3 -67.41 0.87 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 74.31 111.013 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . 0.42 ' N ' ' O ' ' A' ' 920' ' ' PRO . 3.8 m -39.13 153.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.52 1.138 . . . . 74.01 110.025 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 19.5 ttmm . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.124 . . . . 70.41 109.276 -179.999 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 24.3 t0 . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.272 -0.64 . . . . 71.05 109.272 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 7.7 t -162.5 170.99 17.76 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.454 1.096 . . . . 75.01 110.046 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 10.0 mt-30 67.7 26.2 7.93 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 62.45 110.283 -179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -105.27 98.31 8.03 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.485 1.116 . . . . 74.11 110.291 -179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -43.8 156.56 0.3 Allowed Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 74.31 109.299 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.95 176.76 9.47 Favored 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.481 1.78 . . . . 75.24 111.034 179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 1.2 mppt? -125.2 153.7 71.76 Favored Pre-proline 0 C--N 1.325 -0.492 0 O-C-N 124.444 1.09 . . . . 72.1 109.311 179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.99 141.83 27.15 Favored 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.518 1.799 . . . . 72.44 110.989 179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.447 HG21 HG22 ' A' ' 897' ' ' ILE . 2.7 t -108.5 135.95 19.96 Favored Pre-proline 0 C--N 1.325 -0.477 0 O-C-N 124.463 1.102 . . . . 73.2 109.282 179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . 0.411 ' HD3' ' HA ' ' A' ' 800' ' ' VAL . 18.0 Cg_endo -75.09 -79.23 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.146 0 O-C-N 124.509 1.794 . . . . 43.25 110.953 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . 0.411 ' O ' ' CB ' ' A' ' 803' ' ' LYS . 0.0 OUTLIER -122.71 155.47 36.39 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 1.111 . . . . 73.02 109.246 -179.959 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . 0.411 ' CB ' ' O ' ' A' ' 802' ' ' ASP . 4.7 mttt 169.98 141.38 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.492 1.12 . . . . 75.35 109.292 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 5.4 pt-20 -108.36 -37.17 6.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.451 1.094 . . . . 64.21 110.329 179.976 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.505 ' OD1' ' HB2' ' A' ' 821' ' ' ALA . 7.7 t30 -58.79 162.93 3.67 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 75.42 109.304 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.707 ' HD2' HG22 ' A' ' 894' ' ' VAL . 14.9 ttpt -129.55 149.65 51.23 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.482 1.114 . . . . 72.34 109.32 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.424 ' N ' ' HG3' ' A' ' 806' ' ' LYS . 30.9 ttmt -97.1 157.06 16.11 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.513 1.133 . . . . 65.43 109.301 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.819 ' HG ' HG23 ' A' ' 894' ' ' VAL . 5.2 mp -127.96 139.93 52.28 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.492 1.12 . . . . 74.21 109.312 -179.964 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . 0.56 HD23 ' C ' ' A' ' 814' ' ' LYS . 7.4 mp -118.72 167.55 11.56 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.53 1.144 . . . . 65.35 109.325 179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.437 ' O ' ' N ' ' A' ' 814' ' ' LYS . 1.4 t -104.12 113.82 27.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.511 1.132 . . . . 55.33 108.353 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . 0.508 ' HD2' HD22 ' A' ' 904' ' ' LEU . 73.3 ttt-85 -44.7 -25.97 0.34 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.478 1.111 . . . . 74.24 110.327 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -41.9 -74.99 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.534 1.146 . . . . 72.23 109.307 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 4.0 m -124.46 22.17 8.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 73.44 108.307 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.56 ' C ' HD23 ' A' ' 809' ' ' LEU . 1.0 OUTLIER 50.63 67.56 0.91 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.496 1.123 . . . . 71.41 109.297 179.972 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -134.72 151.23 50.83 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.544 1.152 . . . . 73.52 109.283 179.998 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.616 HD22 ' N ' ' A' ' 817' ' ' ALA . 1.7 tm? -41.27 134.64 2.12 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 65.35 109.306 -179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.616 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -125.5 -44.21 1.86 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.516 1.135 . . . . 71.0 109.305 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . 0.841 ' SG ' HG11 ' A' ' 833' ' ' VAL . 1.0 OUTLIER -169.46 -169.64 0.96 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.506 1.129 . . . . 44.32 108.312 179.957 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . . . . . . . . . 87.9 m-85 -134.42 154.42 51.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 63.13 110.959 -179.936 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.571 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -74.79 -15.36 60.75 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.55 1.156 . . . . 65.24 110.406 179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . 0.505 ' HB2' ' OD1' ' A' ' 805' ' ' ASN . . . -79.56 -7.29 58.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 1.158 . . . . 73.24 109.311 179.927 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . 0.4 ' O ' ' HA ' ' A' ' 833' ' ' VAL . 1.8 m-20 -127.43 4.71 6.25 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.136 . . . . 52.13 109.278 -179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 0.514 ' O ' HG13 ' A' ' 823' ' ' VAL . 1.4 p -93.33 112.05 25.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.516 1.135 . . . . 72.3 109.304 179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . 0.588 ' HD2' HG21 ' A' ' 916' ' ' ILE . 26.3 mmt180 -116.46 118.41 32.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.468 1.105 . . . . 75.34 110.303 179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.49 ' CG1' ' CD1' ' A' ' 831' ' ' TYR . 4.7 m -87.74 135.7 24.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.489 1.118 . . . . 72.1 109.294 -179.958 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.655 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.2 mt -80.2 83.58 1.27 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.499 1.125 . . . . 71.14 109.289 -179.955 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 65.7 27.94 11.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.584 1.178 . . . . 73.31 110.339 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . 0.568 ' HB3' ' CD2' ' A' ' 911' ' ' PHE . 13.6 mt-10 62.97 42.6 7.34 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.472 1.108 . . . . 75.25 110.322 -179.952 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . 0.505 ' SG ' ' CE1' ' A' ' 830' ' ' HIS . 8.6 t -113.35 -38.03 4.51 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.525 1.141 . . . . 74.43 108.299 -179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 0.505 ' CE1' ' SG ' ' A' ' 829' ' ' CYS . 1.2 m80 -143.77 164.29 30.91 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.485 1.116 . . . . 63.21 109.587 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . 0.49 ' CD1' ' CG1' ' A' ' 825' ' ' VAL . 8.6 m-85 -113.58 114.45 26.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 71.14 110.997 179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . 0.509 HG23 ' O ' ' A' ' 824' ' ' ARG . 0.0 OUTLIER -128.34 162.05 27.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.125 . . . . 65.41 110.388 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 0.841 HG11 ' SG ' ' A' ' 818' ' ' CYS . 4.6 t -122.14 151.51 25.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.546 1.154 . . . . 74.45 109.288 -179.963 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.694 HD21 ' CZ ' ' A' ' 918' ' ' PHE . 13.2 mt -116.99 -176.17 2.93 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.483 1.114 . . . . 73.31 109.317 -179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 79.04 138.89 1.61 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.478 1.111 . . . . 73.5 110.985 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . 0.438 ' O ' ' N ' ' A' ' 839' ' ' LYS . 13.8 t70 -69.05 -29.54 67.7 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 0.766 . . . . 71.24 109.305 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -49.7 -26.2 3.56 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.124 . . . . 62.34 109.255 -179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . 0.59 ' CD1' ' O ' ' A' ' 838' ' ' PHE . 0.6 OUTLIER -86.25 -27.77 24.22 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 72.24 111.032 179.989 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . 0.438 ' N ' ' O ' ' A' ' 836' ' ' ASP . 83.5 mttt -59.64 -29.54 68.09 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 73.23 109.308 180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 3.1 pt-20 -84.42 -9.41 58.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 73.4 110.301 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 1.2 t -84.7 -32.77 23.38 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.457 1.098 . . . . 61.52 108.312 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.48 ' CD2' ' O ' ' A' ' 843' ' ' VAL . 1.4 p90 -130.22 -170.05 2.25 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.546 1.154 . . . . 73.13 110.997 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.696 HG22 ' O ' ' A' ' 863' ' ' PHE . 2.5 m -144.42 163.9 13.97 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.504 1.127 . . . . 75.13 109.314 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 10.3 p -131.73 122.3 25.65 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.508 1.13 . . . . 64.34 109.988 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . 0.825 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 24.3 mmm-85 -94.17 119.48 66.6 Favored Pre-proline 0 C--N 1.324 -0.522 0 O-C-N 124.509 1.13 . . . . 74.13 110.277 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . 0.524 ' O ' ' CG ' ' A' ' 847' ' ' HIS . 18.4 Cg_endo -75.03 -161.96 0.14 Allowed 'Trans proline' 0 C--N 1.36 1.154 0 O-C-N 124.516 1.798 . . . . 75.52 110.997 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . 0.524 ' CG ' ' O ' ' A' ' 846' ' ' PRO . 2.7 m170 88.98 152.29 0.08 OUTLIER Pre-proline 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 74.14 109.572 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.01 149.62 36.89 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.491 1.785 . . . . 75.11 110.992 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . 0.519 ' HG2' ' HZ3' ' A' ' 861' ' ' LYS . 0.0 OUTLIER -141.26 125.17 10.19 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 71.02 109.299 179.974 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . 0.403 ' O ' ' C ' ' A' ' 851' ' ' LYS . 18.4 Cg_endo -75.02 -89.69 0.01 OUTLIER 'Trans proline' 0 C--N 1.36 1.15 0 O-C-N 124.503 1.791 . . . . 74.11 111.002 179.96 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . 0.5 ' HB3' ' HZ1' ' A' ' 858' ' ' LYS . 50.9 mmtt 40.33 47.97 2.28 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.532 1.145 . . . . 73.04 109.286 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . 0.4 ' C ' ' O ' ' A' ' 851' ' ' LYS . 70.1 mm-40 -38.87 104.9 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.483 1.114 . . . . 74.05 110.282 -179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . 0.459 ' CD1' ' O ' ' A' ' 851' ' ' LYS . 2.8 m-30 -117.36 -172.94 2.32 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.471 1.107 . . . . 72.33 110.967 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -120.48 -40.29 2.69 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.559 1.162 . . . . 45.13 109.973 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 89.2 p -45.69 -79.0 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.514 1.134 . . . . 65.12 109.963 -179.968 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 7.3 m-85 -141.73 168.33 20.02 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.523 1.139 . . . . 73.33 111.019 -179.983 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 9.1 mt-10 -90.1 103.77 16.4 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 72.31 110.298 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . 0.5 ' HZ1' ' HB3' ' A' ' 851' ' ' LYS . 16.7 pttp -105.24 101.98 11.49 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.107 . . . . 64.44 109.318 179.971 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 69.6 mtp180 -105.43 28.59 7.24 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.464 1.102 . . . . 65.23 110.333 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . 0.825 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -177.89 154.8 0.94 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.445 1.091 . . . . 74.41 109.278 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . 0.546 ' HB3' ' CE1' ' A' ' 863' ' ' PHE . 2.9 mptt -116.7 146.16 42.96 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.505 1.128 . . . . 54.54 109.328 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.611 ' C ' ' CD1' ' A' ' 863' ' ' PHE . 1.2 pp -104.64 151.62 7.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.547 1.154 . . . . 74.22 109.304 179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . 0.696 ' O ' HG22 ' A' ' 843' ' ' VAL . 18.6 m-85 -150.38 152.54 34.53 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 72.25 110.989 -179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . 0.577 ' N ' ' HE1' ' A' ' 873' ' ' TRP . 2.4 m -61.85 138.67 58.37 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.5 1.125 . . . . 63.31 108.294 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . . . . . . . . . . . -77.33 -11.96 59.9 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.45 1.094 . . . . 74.54 109.303 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 11.3 mmm180 -61.28 -170.84 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.506 1.129 . . . . 74.1 110.288 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 42.1 tt0 -53.83 -27.35 29.02 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 72.45 110.275 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 8.3 m120 -97.33 100.85 12.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.484 1.115 . . . . 74.04 109.279 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 4.4 m -109.54 -17.24 13.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 74.13 108.291 179.978 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 39.3 m -82.09 5.59 19.03 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.478 1.111 . . . . 70.15 109.979 -179.953 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . . . . . . . . . 23.8 m-70 -114.84 116.35 28.44 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 1.091 . . . . 64.12 109.633 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . 0.574 ' HB3' ' CE2' ' A' ' 863' ' ' PHE . 0.9 OUTLIER -102.35 139.68 37.63 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.494 1.121 . . . . 64.55 109.277 -179.952 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.577 ' HE1' ' N ' ' A' ' 864' ' ' CYS . 0.0 OUTLIER -119.78 -0.14 10.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.534 1.146 . . . . 75.55 107.979 -179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . 0.55 ' HA3' HD12 ' A' ' 887' ' ' ILE . . . -162.72 -163.8 16.24 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.47 1.106 . . . . 40.43 111.022 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.501 ' C ' HG23 ' A' ' 862' ' ' ILE . 0.0 OUTLIER -147.73 175.49 1.46 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.425 0.72 . . . . 74.3 109.334 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.706 ' HB3' ' HB3' ' A' ' 860' ' ' ALA . 1.5 t60 -114.47 103.76 11.36 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 71.51 109.603 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.401 ' CG1' HG12 ' A' ' 875' ' ' ILE . 1.3 m -113.63 178.07 1.59 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.505 1.128 . . . . 61.04 109.258 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 5.0 ttpm? -124.54 139.19 54.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.522 1.139 . . . . 73.31 109.303 -179.997 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.45 ' CZ ' HG21 ' A' ' 826' ' ' ILE . 1.9 t80 -119.03 162.28 18.83 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 63.2 111.035 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . 0.42 ' N ' ' CE ' ' A' ' 880' ' ' LYS . 5.5 mmpt? -51.8 -22.41 3.64 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.489 1.118 . . . . 71.31 109.306 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . . . . . . . . . 32.2 m -87.76 -74.21 0.46 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.501 1.125 . . . . 62.2 110.395 179.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . 0.588 ' CD2' ' SD ' ' A' ' 923' ' ' MET . 7.7 m-85 -150.26 173.78 13.58 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.491 1.119 . . . . 73.4 110.983 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . 0.422 ' HG2' ' CD2' ' A' ' 876' ' ' HIS . 26.7 tt0 -93.87 111.36 23.05 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.522 1.139 . . . . 73.4 110.257 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.702 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 1.0 OUTLIER -141.95 155.21 65.8 Favored Pre-proline 0 C--N 1.325 -0.489 0 O-C-N 124.493 1.12 . . . . 74.25 109.284 -179.973 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . 0.45 ' HB3' HG21 ' A' ' 862' ' ' ILE . 18.2 Cg_endo -74.99 108.07 2.63 Favored 'Trans proline' 0 C--N 1.36 1.164 0 O-C-N 124.501 1.79 . . . . 74.34 111.039 179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 0.45 ' CG1' ' HB3' ' A' ' 830' ' ' HIS . 22.5 t -91.89 118.18 36.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.444 1.09 . . . . 65.52 109.31 -179.948 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.641 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.9 mm -105.1 176.69 1.0 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.503 1.127 . . . . 74.34 109.31 -179.946 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.641 ' H ' HG22 ' A' ' 887' ' ' ILE . 13.5 ptpt -109.12 167.79 9.85 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.541 1.151 . . . . 60.12 109.344 179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.532 HD11 ' CD2' ' A' ' 905' ' ' TYR . 4.1 tt -77.69 -21.06 13.88 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.472 1.108 . . . . 74.52 109.271 -179.97 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . 0.446 ' CG ' ' HD3' ' A' ' 888' ' ' LYS . 4.5 pt-20 -96.09 14.3 24.32 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.537 1.148 . . . . 73.54 110.325 179.981 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . 0.484 ' CB ' HG22 ' A' ' 887' ' ' ILE . 0.7 OUTLIER -91.77 -48.14 6.96 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.589 1.18 . . . . 73.14 109.997 -179.999 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 1.2 p90 -125.06 162.85 23.65 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.425 1.078 . . . . 42.02 111.009 -179.977 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.747 HG12 HD23 ' A' ' 904' ' ' LEU . 1.3 m -95.78 163.13 2.38 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.514 1.134 . . . . 71.32 109.319 -179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.819 HG23 ' HG ' ' A' ' 808' ' ' LEU . 1.4 p -122.92 111.39 29.68 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.495 1.122 . . . . 74.14 109.297 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . . . . . . . . . 26.7 tt0 -116.07 122.61 45.68 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.491 1.119 . . . . 72.23 110.321 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.457 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -71.24 143.05 50.55 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.536 1.147 . . . . 62.11 109.328 179.976 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . 0.447 HG22 HG21 ' A' ' 800' ' ' VAL . 0.6 OUTLIER -87.85 -9.36 10.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.504 1.128 . . . . 72.02 109.307 179.996 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -99.59 -14.55 18.95 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.499 1.124 . . . . 74.04 109.33 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . . . . . . . . . 10.1 p -125.91 -47.82 1.64 Allowed 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.459 1.099 . . . . 64.21 110.382 -179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 90.33 16.68 55.07 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.553 1.158 . . . . 75.12 110.985 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 8.8 t -90.42 111.8 23.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 0.743 . . . . 71.31 109.284 179.995 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.4 pt20 -93.05 143.84 25.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.484 1.115 . . . . 74.12 110.241 -179.986 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 2.8 m -153.77 144.09 22.26 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.498 1.124 . . . . 75.24 110.4 179.961 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . 0.747 HD23 HG12 ' A' ' 893' ' ' VAL . 0.4 OUTLIER -119.83 112.81 19.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.549 1.155 . . . . 74.11 109.331 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . 0.532 ' CD2' HD11 ' A' ' 889' ' ' ILE . 26.3 m-85 -73.54 -172.77 1.27 Allowed 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.519 1.137 . . . . 71.42 111.019 179.987 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 66.5 m -123.15 -54.34 1.81 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.523 1.139 . . . . 73.2 110.033 179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . 0.629 ' HZ3' ' HA ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -108.93 151.53 26.17 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 73.05 109.337 179.993 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . 0.549 ' O ' ' CG ' ' A' ' 911' ' ' PHE . 0.3 OUTLIER -75.9 -11.29 59.94 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.559 1.162 . . . . 64.22 107.998 -179.966 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . 0.499 ' O ' ' CE1' ' A' ' 911' ' ' PHE . 0.0 OUTLIER -61.17 -14.84 28.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.124 . . . . 73.32 109.296 -179.965 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 2.8 m-20 -86.58 10.73 14.6 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.119 . . . . 73.42 109.309 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . 0.604 ' CD1' ' N ' ' A' ' 911' ' ' PHE . 0.0 OUTLIER -60.47 89.05 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.475 1.11 . . . . 75.53 111.028 -179.979 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 55.8 t60 -109.82 37.03 2.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.141 . . . . 72.33 109.588 -179.987 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . 0.407 ' HE2' ' HG1' ' A' ' 820' ' ' THR . 32.9 m-85 -102.96 -89.8 0.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.5 1.125 . . . . 75.01 110.952 -179.993 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . 0.432 ' HG3' ' CG1' ' A' ' 916' ' ' ILE . 12.1 pt-20 -170.98 147.61 2.67 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.52 1.138 . . . . 75.14 110.342 -179.95 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 7.8 ptpt -85.98 122.8 30.52 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.471 1.107 . . . . 71.12 109.346 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.588 HG21 ' HD2' ' A' ' 824' ' ' ARG . 2.2 mt -130.89 113.95 16.38 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.109 . . . . 71.33 109.301 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -75.01 110.44 3.12 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.539 1.81 . . . . 75.13 111.022 179.974 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 0.702 ' HZ ' HG21 ' A' ' 884' ' ' ILE . 1.3 t80 -38.46 123.95 1.24 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 44.31 111.033 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 5.7 m-20 -106.48 140.09 20.97 Favored Pre-proline 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 71.44 109.285 -179.962 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . 0.463 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.4 Cg_endo -75.01 -11.27 21.45 Favored 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.529 1.805 . . . . 72.32 111.0 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -77.18 -25.61 52.04 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.49 1.119 . . . . 72.51 109.324 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -81.07 -52.5 7.33 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.104 . . . . 74.31 110.312 179.998 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . 0.588 ' SD ' ' CD2' ' A' ' 882' ' ' PHE . 25.3 ttm -41.38 -58.72 1.78 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.48 1.113 . . . . 73.01 111.006 179.983 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 2.5 p -79.34 141.82 36.62 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.446 1.091 . . . . 72.21 110.012 179.975 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . 0.403 ' HB3' ' NZ ' ' A' ' 925' ' ' LYS . 1.1 ttpm? . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.491 1.119 . . . . 74.43 109.316 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 109.277 -0.638 . . . . 62.25 109.277 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 50.9 m -105.66 138.83 41.21 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.128 . . . . 71.54 109.992 179.989 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 9.3 mm-40 -81.22 -3.44 52.34 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.498 1.124 . . . . 73.44 110.316 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 7.5 tt0 -64.49 138.53 58.46 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.447 1.092 . . . . 61.15 110.293 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 1.1 mmpp? -123.01 160.61 48.75 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.503 1.127 . . . . 75.41 109.287 -179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.3 Cg_endo -74.97 176.08 10.37 Favored 'Trans proline' 0 C--N 1.361 1.202 0 O-C-N 124.499 1.789 . . . . 63.23 110.995 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -106.03 154.9 39.23 Favored Pre-proline 0 C--N 1.325 -0.465 0 O-C-N 124.506 1.129 . . . . 73.2 109.334 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.98 145.71 31.83 Favored 'Trans proline' 0 C--N 1.36 1.162 0 O-C-N 124.48 1.779 . . . . 62.5 110.996 180.0 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.702 HG13 ' HD2' ' A' ' 801' ' ' PRO . 77.6 t -109.79 142.94 26.88 Favored Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 74.44 109.293 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . 0.702 ' HD2' HG13 ' A' ' 800' ' ' VAL . 18.1 Cg_endo -75.04 -89.19 0.0 OUTLIER 'Trans proline' 0 C--N 1.361 1.2 0 O-C-N 124.469 1.773 . . . . 62.21 110.986 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -81.4 -176.73 6.16 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.488 1.118 . . . . 74.51 109.277 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 8.2 pttm -156.83 149.87 23.92 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 51.34 109.257 -179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 23.9 mm-40 -139.91 -173.23 3.58 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.467 1.104 . . . . 23.55 110.259 179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.846 ' HB2' ' HB2' ' A' ' 821' ' ' ALA . 2.0 p-10 -59.53 164.34 3.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 75.04 109.298 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.688 ' H ' HG22 ' A' ' 820' ' ' THR . 21.1 ttpt -122.64 149.18 44.36 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.434 1.084 . . . . 64.12 109.322 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.552 ' HG3' ' CE1' ' A' ' 819' ' ' TYR . 25.8 ttpt -96.75 148.32 23.02 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.479 1.112 . . . . 73.21 109.288 -179.958 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.46 ' O ' HD12 ' A' ' 809' ' ' LEU . 5.3 mp -117.07 157.35 26.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.503 1.127 . . . . 73.5 109.334 -179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . 0.539 HD23 ' C ' ' A' ' 814' ' ' LYS . 4.2 mp -134.86 167.49 20.79 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.475 1.109 . . . . 40.23 109.266 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.458 ' SG ' ' CZ2' ' A' ' 873' ' ' TRP . 10.0 t -103.93 109.74 21.61 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.14 . . . . 71.34 108.333 179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . . . . . . . . . 34.0 ttt-85 -44.15 -26.05 0.27 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.126 . . . . 70.52 110.251 -179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.541 ' HD3' ' CD2' ' A' ' 871' ' ' HIS . 3.3 mmmt -42.36 -78.52 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.499 1.124 . . . . 63.24 109.285 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 71.7 m -119.03 19.92 12.85 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.503 1.127 . . . . 73.54 108.341 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.614 ' NZ ' HE22 ' A' ' 902' ' ' GLN . 0.0 OUTLIER 52.08 70.9 0.5 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.545 1.153 . . . . 74.51 109.302 -179.98 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . . . . . . . . . . . -138.0 148.31 45.03 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.536 1.148 . . . . 73.44 109.28 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.581 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.6 tm? -40.44 134.0 1.79 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 54.33 109.293 179.964 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.757 ' HB1' ' CH2' ' A' ' 873' ' ' TRP . . . -126.24 -44.57 1.73 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.501 1.125 . . . . 72.3 109.283 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . 0.536 ' HB2' HG11 ' A' ' 833' ' ' VAL . 2.6 p -170.18 -173.02 1.41 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.461 1.101 . . . . 50.4 108.309 179.995 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . 0.552 ' CE1' ' HG3' ' A' ' 807' ' ' LYS . 90.5 m-85 -136.2 147.72 47.77 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.491 1.119 . . . . 73.54 111.003 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.688 HG22 ' H ' ' A' ' 806' ' ' LYS . 0.6 OUTLIER -65.32 -14.02 59.84 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.513 1.133 . . . . 61.24 110.367 179.997 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . 0.846 ' HB2' ' HB2' ' A' ' 805' ' ' ASN . . . -81.15 -8.11 59.7 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.49 1.119 . . . . 73.04 109.264 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . . . . . . . . . 83.0 m-20 -123.74 1.12 8.77 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.479 1.112 . . . . 73.24 109.296 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 0.803 HG23 HG22 ' A' ' 833' ' ' VAL . 0.9 OUTLIER -95.04 130.04 44.35 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 72.02 109.31 179.983 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . . . . . . . . . 1.3 mpt_? -145.87 117.56 8.11 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.543 1.152 . . . . 74.21 110.301 179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.608 HG23 ' C ' ' A' ' 830' ' ' HIS . 5.3 p -79.29 153.7 4.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 33.44 109.299 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.583 HG22 ' O ' ' A' ' 826' ' ' ILE . 5.1 mt -89.76 82.05 1.97 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.505 1.128 . . . . 75.24 109.33 179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . 0.545 ' CG ' ' O ' ' A' ' 826' ' ' ILE . 4.8 pt-20 50.64 35.4 11.59 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.487 1.117 . . . . 72.02 110.327 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . 0.457 ' H ' HG13 ' A' ' 825' ' ' VAL . 20.8 mt-10 76.18 28.45 0.81 Allowed 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.49 1.119 . . . . 75.23 110.279 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . 0.436 ' O ' ' ND1' ' A' ' 830' ' ' HIS . 35.2 t -93.94 -45.98 7.37 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 65.41 108.284 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 0.62 ' CD2' ' CG2' ' A' ' 886' ' ' VAL . 1.6 m80 -170.37 138.69 1.59 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.482 1.114 . . . . 71.15 109.624 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . 0.527 ' CD1' ' HB ' ' A' ' 825' ' ' VAL . 19.3 m-85 -79.33 123.75 27.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.519 1.137 . . . . 75.22 111.015 179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . 0.587 HG22 ' HA ' ' A' ' 886' ' ' VAL . 21.3 p -129.26 169.33 14.97 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 73.42 110.41 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 0.803 HG22 HG23 ' A' ' 823' ' ' VAL . 2.7 t -131.99 149.93 33.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.484 1.115 . . . . 53.22 109.31 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.952 HD22 ' CE1' ' A' ' 918' ' ' PHE . 0.0 OUTLIER -131.52 167.22 19.75 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 63.41 109.29 -179.982 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . . . . . . . . . . . 109.55 135.2 7.16 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.475 1.109 . . . . 62.12 111.029 179.973 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 7.5 m-20 -59.84 -21.21 60.63 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.499 0.764 . . . . 64.31 109.347 -179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -64.91 -38.26 90.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 61.31 109.302 179.961 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . . . . . . . . . 6.3 t80 -84.52 -19.79 32.65 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.535 1.147 . . . . 42.34 110.998 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . . . . . . . . . 44.0 mttm -59.45 -41.26 89.25 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.477 1.111 . . . . 62.23 109.31 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 4.0 pt-20 -85.67 -8.16 58.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.523 1.139 . . . . 72.1 110.298 -179.962 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 63.0 m -76.81 -25.68 53.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 1.095 . . . . 63.1 108.325 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.455 ' CG ' ' N ' ' A' ' 843' ' ' VAL . 1.0 OUTLIER -131.02 -170.3 2.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 53.34 110.978 179.979 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.455 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 4.5 m -152.49 172.23 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.463 1.102 . . . . 70.15 109.303 -179.965 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 27.1 p -148.94 120.34 7.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.529 1.143 . . . . 70.42 110.002 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . 0.71 ' O ' ' HB1' ' A' ' 860' ' ' ALA . 13.2 mmm180 -103.47 147.47 34.25 Favored Pre-proline 0 C--N 1.326 -0.453 0 O-C-N 124.51 1.131 . . . . 73.2 110.344 179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.04 -162.54 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.163 0 O-C-N 124.461 1.769 . . . . 64.25 110.953 -179.987 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . . . . . . . . . 11.5 m-70 67.08 87.58 0.12 Allowed Pre-proline 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 34.43 109.601 -179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.6 Cg_endo -74.99 -162.59 0.15 Allowed 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.451 1.763 . . . . 65.25 111.051 179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 30.6 mmtm -132.31 160.04 69.72 Favored Pre-proline 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 64.21 109.319 179.994 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -74.96 -11.37 21.55 Favored 'Trans proline' 0 C--N 1.36 1.136 0 O-C-N 124.48 1.779 . . . . 30.12 111.009 179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 27.8 mmtp -83.66 121.84 27.8 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 72.13 109.308 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 4.2 tp60 -126.18 148.7 49.37 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.465 1.103 . . . . 74.25 110.297 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -103.82 -177.44 3.37 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 72.14 110.963 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -105.6 -43.83 4.83 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.492 1.12 . . . . 61.34 110.04 -179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 69.8 m -71.0 -57.88 4.12 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.549 1.156 . . . . 64.34 110.008 179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . 0.595 ' CE1' ' OH ' ' A' ' 879' ' ' TYR . 5.4 m-85 -112.56 173.57 6.31 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.561 1.163 . . . . 72.42 111.051 179.952 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . 0.754 ' C ' HG22 ' A' ' 877' ' ' VAL . 2.9 pt-20 -145.81 107.41 4.26 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 74.32 110.31 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . 0.463 ' HD3' HG21 ' A' ' 875' ' ' ILE . 10.8 pttp -93.58 143.87 25.9 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 72.54 109.296 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 80.5 mtt-85 -133.29 9.02 4.03 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.478 1.111 . . . . 70.12 110.27 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . 0.71 ' HB1' ' O ' ' A' ' 845' ' ' ARG . . . -172.48 154.36 3.13 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.476 1.11 . . . . 41.34 109.307 179.946 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . 0.557 ' HB3' ' CZ ' ' A' ' 863' ' ' PHE . 0.0 OUTLIER -98.85 135.74 39.87 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.506 1.129 . . . . 72.41 109.291 -179.965 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.481 HD11 ' HB2' ' A' ' 873' ' ' TRP . 1.4 pp -109.42 136.66 44.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.457 1.098 . . . . 72.34 109.321 179.945 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . 0.557 ' CZ ' ' HB3' ' A' ' 861' ' ' LYS . 27.0 m-85 -135.63 177.37 7.88 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 74.04 110.969 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . 0.438 ' SG ' ' CG ' ' A' ' 866' ' ' ARG . 15.6 t -75.14 133.9 41.38 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 70.33 108.298 -179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . 0.426 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -67.21 -14.9 63.35 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.447 1.092 . . . . 40.01 109.277 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . 0.438 ' CG ' ' SG ' ' A' ' 864' ' ' CYS . 12.8 mmm180 -64.92 -177.42 0.35 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.123 . . . . 75.44 110.32 -179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 30.7 mt-30 -55.5 -29.54 59.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.474 1.109 . . . . 64.4 110.261 179.963 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . . . . . . . . . 1.5 m-80 -87.65 104.05 16.16 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 53.23 109.292 -179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 4.4 t -108.07 -21.99 12.58 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 55.11 108.288 179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 1.9 m -65.24 -11.22 38.89 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 64.2 110.008 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . 0.541 ' CD2' ' HD3' ' A' ' 812' ' ' LYS . 11.6 t-80 -88.52 118.91 28.5 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.471 1.107 . . . . 63.13 109.609 179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 5.4 p-10 -103.93 105.89 16.22 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.515 1.135 . . . . 73.54 109.313 179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.757 ' CH2' ' HB1' ' A' ' 817' ' ' ALA . 36.5 m0 -61.91 -37.41 84.52 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.55 1.156 . . . . 75.2 108.036 179.976 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . 0.635 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -169.07 -119.73 0.5 Allowed Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.532 1.145 . . . . 51.14 111.005 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.803 HD13 HG23 ' A' ' 877' ' ' VAL . 2.0 pp -158.38 157.26 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.507 0.769 . . . . 73.01 109.3 179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.466 ' HB2' ' CG2' ' A' ' 862' ' ' ILE . 1.4 t60 -91.15 103.7 16.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.46 1.1 . . . . 62.31 109.603 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.803 HG23 HD13 ' A' ' 875' ' ' ILE . 2.3 t -108.6 156.7 9.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 74.13 109.293 179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . . . . . . . . . 67.2 tttt -135.39 144.12 46.4 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 73.35 109.292 179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.595 ' OH ' ' CE1' ' A' ' 856' ' ' PHE . 2.8 m-30 -113.0 164.39 13.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.141 . . . . 71.54 111.06 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . 0.447 ' CD ' ' N ' ' A' ' 880' ' ' LYS . 2.4 mptp? -71.75 -6.29 40.28 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.541 1.15 . . . . 73.42 109.271 -179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . 0.587 HG23 ' CD2' ' A' ' 882' ' ' PHE . 5.3 t -101.03 -49.93 3.96 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 62.42 110.406 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . 0.601 ' CB ' ' HE2' ' A' ' 923' ' ' MET . 43.8 m-85 -148.44 173.88 12.65 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 65.55 111.006 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . 0.495 ' O ' HG23 ' A' ' 884' ' ' ILE . 10.4 pt-20 -122.9 110.98 16.09 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.118 . . . . 74.03 110.331 179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.551 ' O ' HD12 ' A' ' 884' ' ' ILE . 1.1 pp -156.96 145.75 14.77 Favored Pre-proline 0 C--N 1.325 -0.486 0 O-C-N 124.522 1.139 . . . . 72.15 109.307 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . 0.418 ' HD3' ' HA ' ' A' ' 884' ' ' ILE . 18.5 Cg_endo -75.02 154.21 42.24 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.518 1.799 . . . . 75.33 111.054 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 0.62 ' CG2' ' CD2' ' A' ' 830' ' ' HIS . 0.1 OUTLIER -121.13 141.97 39.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.509 1.131 . . . . 63.1 109.288 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.713 HG22 ' H ' ' A' ' 888' ' ' LYS . 2.7 mm -125.5 179.81 2.95 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.487 1.117 . . . . 73.53 109.332 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.845 ' HZ2' ' HE1' ' A' ' 908' ' ' TRP . 0.0 OUTLIER -114.41 168.7 9.63 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 64.25 109.314 179.97 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.507 HD12 ' HA ' ' A' ' 908' ' ' TRP . 6.4 tt -78.81 -27.97 13.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.464 1.103 . . . . 40.42 109.262 -179.931 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 7.0 pt-20 -97.44 29.42 3.26 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 72.11 110.306 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . . . . . . . . . 2.9 m -105.69 -27.37 11.36 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.484 1.115 . . . . 72.44 110.007 -179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -141.1 174.18 10.77 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 75.23 111.016 -179.996 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.691 HG12 HD23 ' A' ' 904' ' ' LEU . 1.0 OUTLIER -110.67 169.85 3.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 74.34 109.28 -179.994 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.415 ' CG1' ' HG ' ' A' ' 808' ' ' LEU . 0.0 OUTLIER -123.96 106.24 16.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.463 1.102 . . . . 54.14 109.31 179.962 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . 0.461 ' N ' ' O ' ' A' ' 807' ' ' LYS . 30.5 tt0 -104.3 100.89 10.61 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.459 1.099 . . . . 75.14 110.315 179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.451 ' CB ' ' OG1' ' A' ' 899' ' ' THR . 0.3 OUTLIER -56.13 140.01 45.42 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.506 1.129 . . . . 63.04 109.315 179.987 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER -88.84 -10.47 10.62 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.534 1.146 . . . . 63.52 109.293 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -98.42 -12.94 20.87 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 70.33 109.298 -179.98 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . 0.756 ' OG1' HG12 ' A' ' 901' ' ' VAL . 29.1 p -126.99 -46.48 1.53 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.546 1.153 . . . . 52.54 110.406 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 85.89 24.22 42.55 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.538 1.149 . . . . 75.21 110.972 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . 0.756 HG12 ' OG1' ' A' ' 899' ' ' THR . 1.5 p -102.81 107.42 21.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.531 0.783 . . . . 65.22 109.265 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . 0.614 HE22 ' NZ ' ' A' ' 814' ' ' LYS . 0.3 OUTLIER -81.55 146.1 30.32 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 73.53 110.303 179.984 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . . . . . . . . . 0.4 OUTLIER -153.87 158.97 41.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.484 1.115 . . . . 70.31 110.386 -179.99 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . 0.691 HD23 HG12 ' A' ' 893' ' ' VAL . 0.1 OUTLIER -130.22 120.96 25.29 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.531 1.145 . . . . 73.31 109.266 -179.97 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . . . . . . . . . 19.4 m-85 -81.77 147.3 29.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 72.4 110.98 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 75.7 m -80.01 -68.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.517 1.136 . . . . 74.23 109.993 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . 0.625 ' HZ3' ' HA ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -105.16 160.3 15.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.123 . . . . 74.32 109.266 -179.969 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . 0.845 ' HE1' ' HZ2' ' A' ' 888' ' ' LYS . 2.0 m-90 -65.99 -19.26 65.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.514 1.134 . . . . 73.11 108.035 179.966 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 12.7 mtpt -54.52 -38.3 66.37 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.465 1.103 . . . . 72.53 109.304 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 13.7 m-20 -89.4 42.55 1.1 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.469 1.105 . . . . 75.52 109.3 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . . . . . . . . . 3.9 p90 -65.64 157.13 30.77 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.534 1.146 . . . . 75.32 110.984 179.993 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . 0.415 ' C ' ' CD1' ' A' ' 913' ' ' PHE . 5.9 t60 -123.57 8.65 8.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.46 1.1 . . . . 70.13 109.593 179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . 0.415 ' CD1' ' C ' ' A' ' 912' ' ' HIS . 1.9 m-85 -123.04 -170.8 2.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 61.44 111.002 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 8.1 pt-20 -128.58 177.8 6.76 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.468 1.105 . . . . 63.44 110.284 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -85.88 121.42 28.5 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.509 1.13 . . . . 73.22 109.264 -179.969 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.594 HG23 ' HD2' ' A' ' 917' ' ' PRO . 32.9 mt -134.16 140.97 37.7 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.454 1.096 . . . . 74.3 109.303 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.594 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.2 Cg_endo -75.01 125.87 9.59 Favored 'Trans proline' 0 C--N 1.359 1.125 0 O-C-N 124.521 1.801 . . . . 72.1 110.978 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 0.952 ' CE1' HD22 ' A' ' 834' ' ' LEU . 0.6 OUTLIER -66.74 105.94 1.71 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 73.34 111.034 179.98 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -64.73 134.73 96.12 Favored Pre-proline 0 C--N 1.325 -0.466 0 O-C-N 124.491 1.119 . . . . 70.42 109.317 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . 0.504 ' HB3' ' CE1' ' A' ' 882' ' ' PHE . 18.3 Cg_endo -75.06 -15.08 20.8 Favored 'Trans proline' 0 C--N 1.359 1.122 0 O-C-N 124.502 1.791 . . . . 71.44 110.96 -179.987 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -72.85 -25.59 61.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.525 1.141 . . . . 53.21 109.348 179.952 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . 0.613 ' HB2' HD13 ' A' ' 834' ' ' LEU . 1.7 mm-40 -87.65 -49.2 7.31 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 73.55 110.267 -179.968 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . 0.606 ' CG ' ' CE1' ' A' ' 918' ' ' PHE . 9.8 mtt -43.04 -52.85 5.13 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.496 1.123 . . . . 74.54 111.028 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 6.6 m -150.03 179.6 7.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.555 1.159 . . . . 74.34 110.015 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 30.6 ttpt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.449 1.093 . . . . 61.42 109.329 179.952 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 792' ' ' ASP . . . . . . . . . . . . . 1.9 p30 . . . . . 0 N--CA 1.453 -0.298 0 N-CA-C 109.313 -0.625 . . . . 64.35 109.313 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 793' ' ' SER . . . . . . . . . . . . . 2.5 m -154.51 168.04 28.06 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.56 1.162 . . . . 72.22 110.006 -179.997 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 794' ' ' GLN . . . . . . . . . . . . . 15.2 mm100 -120.93 30.2 6.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.494 1.121 . . . . 62.02 110.328 -179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 795' ' ' GLU . . . . . . . . . . . . . 37.2 tt0 -100.36 106.91 18.57 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 72.54 110.319 179.996 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 796' ' ' LYS . . . . . . . . . . . . . 25.5 mmtt -73.08 161.06 81.19 Favored Pre-proline 0 C--N 1.325 -0.467 0 O-C-N 124.486 1.116 . . . . 73.41 109.297 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 797' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -74.99 170.43 20.43 Favored 'Trans proline' 0 C--N 1.361 1.186 0 O-C-N 124.461 1.769 . . . . 65.32 110.943 -179.943 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 798' ' ' LYS . . . . . 0.466 ' O ' ' HG3' ' A' ' 798' ' ' LYS . 0.0 OUTLIER -103.33 121.6 48.09 Favored Pre-proline 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 74.42 109.295 179.965 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 799' ' ' PRO . . . . . 0.405 ' N ' ' HD3' ' A' ' 798' ' ' LYS . 18.2 Cg_endo -75.0 134.24 17.57 Favored 'Trans proline' 0 C--N 1.36 1.14 0 O-C-N 124.505 1.792 . . . . 75.43 110.981 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 800' ' ' VAL . . . . . 0.68 HG13 ' HD2' ' A' ' 801' ' ' PRO . 78.1 t -113.86 142.18 27.39 Favored Pre-proline 0 C--N 1.324 -0.516 0 O-C-N 124.501 1.126 . . . . 72.53 109.26 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 801' ' ' PRO . . . . . 0.68 ' HD2' HG13 ' A' ' 800' ' ' VAL . 18.3 Cg_endo -75.05 -89.12 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.161 0 O-C-N 124.509 1.794 . . . . 73.03 110.979 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 802' ' ' ASP . . . . . . . . . . . . . 3.0 t70 -108.16 -174.31 2.49 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 65.34 109.322 179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 803' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -107.2 163.15 13.25 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 74.04 109.322 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 804' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -179.74 172.15 1.13 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.533 1.146 . . . . 75.11 110.286 -179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 805' ' ' ASN . . . . . 0.462 ' ND2' ' N ' ' A' ' 806' ' ' LYS . 2.2 t-20 -70.43 146.37 50.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.468 1.105 . . . . 72.13 109.305 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 806' ' ' LYS . . . . . 0.792 ' HD2' HG12 ' A' ' 894' ' ' VAL . 13.6 ttpt -126.04 150.74 47.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.469 1.105 . . . . 71.1 109.291 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 807' ' ' LYS . . . . . 0.545 ' HG3' HD23 ' A' ' 816' ' ' LEU . 15.9 ttpt -97.04 158.8 15.26 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.475 1.109 . . . . 72.31 109.321 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 808' ' ' LEU . . . . . 0.406 ' N ' ' HG2' ' A' ' 807' ' ' LYS . 4.4 mp -125.41 155.13 40.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.51 1.131 . . . . 74.25 109.311 179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 809' ' ' LEU . . . . . 0.494 ' HB2' HG22 ' A' ' 893' ' ' VAL . 3.8 mp -132.24 168.23 18.41 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.478 1.111 . . . . 75.34 109.311 179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 810' ' ' CYS . . . . . 0.424 ' C ' ' N ' ' A' ' 812' ' ' LYS . 0.1 OUTLIER -104.79 105.08 15.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 63.34 108.264 -179.983 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 811' ' ' ARG . . . . . 0.4 ' HA ' ' CD ' ' A' ' 814' ' ' LYS . 0.0 OUTLIER -41.81 -26.76 0.09 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 63.04 110.281 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 812' ' ' LYS . . . . . 0.562 ' HD2' ' CD2' ' A' ' 871' ' ' HIS . 0.3 OUTLIER -41.67 -78.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.12 . . . . 75.4 109.31 -179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 813' ' ' CYS . . . . . . . . . . . . . 6.4 m -117.27 17.27 14.75 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.513 1.133 . . . . 74.22 108.314 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 814' ' ' LYS . . . . . 0.466 ' C ' HD23 ' A' ' 809' ' ' LEU . 0.0 OUTLIER 55.36 69.56 0.72 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 74.14 109.288 -179.977 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 815' ' ' ALA . . . . . 0.403 ' O ' ' C ' ' A' ' 816' ' ' LEU . . . -136.54 144.12 44.07 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.48 1.113 . . . . 43.13 109.309 -179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 816' ' ' LEU . . . . . 0.656 ' C ' HD13 ' A' ' 816' ' ' LEU . 1.1 tm? -39.94 135.91 1.21 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.535 1.147 . . . . 64.34 109.327 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 817' ' ' ALA . . . . . 0.564 ' N ' HD22 ' A' ' 816' ' ' LEU . . . -122.03 -42.71 2.37 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.503 1.127 . . . . 74.13 109.304 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 818' ' ' CYS . . . . . . . . . . . . . 5.3 p -177.68 -172.79 0.37 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.098 . . . . 74.32 108.294 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 819' ' ' TYR . . . . . 0.442 ' CE2' ' HB2' ' A' ' 807' ' ' LYS . 80.3 m-85 -126.8 145.48 50.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.11 . . . . 71.34 111.004 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 820' ' ' THR . . . . . 0.564 ' HA ' HG12 ' A' ' 823' ' ' VAL . 0.6 OUTLIER -61.06 -25.46 66.96 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.12 . . . . 73.5 110.421 -179.982 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 821' ' ' ALA . . . . . 0.449 ' HB2' ' ND2' ' A' ' 805' ' ' ASN . . . -68.59 -10.36 55.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.465 1.103 . . . . 53.33 109.296 179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 822' ' ' ASP . . . . . 0.469 ' O ' HD12 ' A' ' 834' ' ' LEU . 61.7 m-20 -114.44 -25.08 8.53 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.566 1.166 . . . . 73.53 109.325 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 823' ' ' VAL . . . . . 1.038 HG23 HG12 ' A' ' 833' ' ' VAL . 0.5 OUTLIER -73.01 123.2 27.35 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.51 1.131 . . . . 60.21 109.351 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 824' ' ' ARG . . . . . 0.417 ' NH1' ' OE1' ' A' ' 922' ' ' GLU . 0.7 OUTLIER -143.28 118.81 10.35 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 74.31 110.323 -179.977 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 825' ' ' VAL . . . . . 0.428 ' CG2' ' HA ' ' A' ' 915' ' ' LYS . 4.5 m -75.76 146.3 9.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 72.44 109.305 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 826' ' ' ILE . . . . . 0.703 HG22 ' O ' ' A' ' 826' ' ' ILE . 3.5 mt -87.19 83.11 2.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.528 0 O-C-N 124.546 1.154 . . . . 64.05 109.302 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 827' ' ' GLU . . . . . . . . . . . . . 34.0 mt-10 57.55 30.25 18.44 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.492 1.12 . . . . 74.34 110.279 179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 828' ' ' GLU . . . . . 0.461 ' CG ' ' HB3' ' A' ' 915' ' ' LYS . 34.7 mt-10 68.24 45.83 1.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.524 1.14 . . . . 64.31 110.306 -179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 829' ' ' CYS . . . . . . . . . . . . . 2.5 t -114.67 -39.39 3.77 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.557 1.161 . . . . 75.21 108.304 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 830' ' ' HIS . . . . . 0.7 ' HB3' HG13 ' A' ' 886' ' ' VAL . 27.2 m80 -157.1 164.15 38.2 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.52 1.137 . . . . 73.02 109.577 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 831' ' ' TYR . . . . . . . . . . . . . 15.3 m-85 -102.53 102.33 12.59 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.451 1.095 . . . . 75.31 111.013 179.961 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 832' ' ' THR . . . . . . . . . . . . . 13.0 p -130.85 141.14 50.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.518 1.136 . . . . 70.14 110.411 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 833' ' ' VAL . . . . . 1.038 HG12 HG23 ' A' ' 823' ' ' VAL . 1.2 m -112.22 168.62 4.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.481 1.113 . . . . 62.14 109.301 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 834' ' ' LEU . . . . . 0.831 HD22 ' HB2' ' A' ' 922' ' ' GLU . 0.2 OUTLIER -125.52 167.84 14.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 60.03 109.318 -179.985 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 835' ' ' GLY . . . . . 0.6 ' O ' ' CD2' ' A' ' 838' ' ' PHE . . . 114.55 142.42 7.92 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.494 1.121 . . . . 44.13 111.016 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 836' ' ' ASP . . . . . . . . . . . . . 12.0 p-10 -82.75 -13.13 56.87 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.493 0.761 . . . . 62.2 109.334 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 837' ' ' ALA . . . . . . . . . . . . . . . -57.53 -40.95 79.92 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.56 1.162 . . . . 72.41 109.284 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 838' ' ' PHE . . . . . 0.6 ' CD2' ' O ' ' A' ' 835' ' ' GLY . 1.1 p90 -86.48 -19.8 29.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.474 1.109 . . . . 70.01 111.005 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 839' ' ' LYS . . . . . 0.55 ' HA ' ' CE1' ' A' ' 842' ' ' PHE . 1.9 mtmp? -62.21 -23.87 66.89 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.459 1.099 . . . . 65.11 109.319 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 840' ' ' GLU . . . . . . . . . . . . . 2.7 pt-20 -100.43 -7.91 23.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.127 . . . . 75.5 110.257 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 841' ' ' CYS . . . . . . . . . . . . . 86.6 m -89.22 -20.69 23.85 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.454 1.096 . . . . 72.32 108.304 179.992 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 842' ' ' PHE . . . . . 0.55 ' CE1' ' HA ' ' A' ' 839' ' ' LYS . 0.9 OUTLIER -113.16 -170.35 1.66 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.546 1.154 . . . . 73.41 111.015 179.968 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 843' ' ' VAL . . . . . 0.468 ' N ' ' CG ' ' A' ' 842' ' ' PHE . 9.1 m -148.62 172.95 1.79 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.436 0 O-C-N 124.453 1.095 . . . . 72.55 109.294 179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 844' ' ' SER . . . . . . . . . . . . . 72.7 p -137.4 138.14 39.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.509 1.13 . . . . 63.4 109.986 179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 845' ' ' ARG . . . . . 0.499 ' HG3' ' CE1' ' A' ' 863' ' ' PHE . 11.0 mmm-85 -124.52 161.16 49.74 Favored Pre-proline 0 C--N 1.325 -0.495 0 O-C-N 124.502 1.126 . . . . 54.35 110.328 179.972 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 846' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.03 -88.4 0.0 OUTLIER 'Trans proline' 0 C--N 1.36 1.133 0 O-C-N 124.492 1.785 . . . . 62.14 110.994 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 847' ' ' HIS . . . . . . . . . . . . . 51.9 m80 -138.17 77.75 35.72 Favored Pre-proline 0 C--N 1.325 -0.483 0 O-C-N 124.471 1.107 . . . . 73.3 109.577 -179.974 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 848' ' ' PRO . . . . . . . . . . . . . 18.1 Cg_endo -75.06 -79.18 0.01 OUTLIER 'Trans proline' 0 C--N 1.361 1.196 0 O-C-N 124.478 1.778 . . . . 55.43 111.011 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 849' ' ' LYS . . . . . . . . . . . . . 6.5 ttpm? -134.24 108.29 11.36 Favored Pre-proline 0 C--N 1.324 -0.51 0 O-C-N 124.497 1.123 . . . . 73.34 109.325 179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 850' ' ' PRO . . . . . 0.478 ' HA ' ' CE ' ' A' ' 861' ' ' LYS . 18.3 Cg_endo -75.03 145.09 30.93 Favored 'Trans proline' 0 C--N 1.36 1.16 0 O-C-N 124.502 1.79 . . . . 75.51 111.001 -179.975 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 851' ' ' LYS . . . . . . . . . . . . . 36.8 mttp -90.36 -176.42 4.8 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.544 1.153 . . . . 74.42 109.314 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 852' ' ' GLN . . . . . . . . . . . . . 64.5 tp60 -69.71 -75.27 0.12 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.526 1.141 . . . . 75.4 110.285 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 853' ' ' PHE . . . . . . . . . . . . . 49.6 t80 -140.29 169.57 17.43 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.507 1.13 . . . . 71.11 111.008 179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 854' ' ' SER . . . . . 0.422 ' CB ' ' HD3' ' A' ' 858' ' ' LYS . 3.2 t -161.54 164.79 29.33 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 72.14 109.999 179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 855' ' ' SER . . . . . . . . . . . . . 1.4 t -57.06 -70.6 0.12 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 64.44 110.004 179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 856' ' ' PHE . . . . . . . . . . . . . 3.0 m-85 -88.44 -176.18 5.24 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.157 . . . . 63.42 111.011 179.987 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 857' ' ' GLU . . . . . . . . . . . . . 13.6 mt-10 -90.14 111.93 23.24 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.507 1.129 . . . . 70.23 110.295 -179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 858' ' ' LYS . . . . . 0.641 ' HZ1' ' HE3' ' A' ' 861' ' ' LYS . 0.0 OUTLIER -108.09 120.59 42.77 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 72.22 109.344 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 859' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -120.09 -5.21 10.02 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.508 1.13 . . . . 75.51 110.312 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 860' ' ' ALA . . . . . 0.459 ' HB3' ' HB3' ' A' ' 876' ' ' HIS . . . -140.83 116.42 10.19 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 74.1 109.325 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 861' ' ' LYS . . . . . 0.641 ' HE3' ' HZ1' ' A' ' 858' ' ' LYS . 4.5 mptt -88.19 123.19 32.57 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 53.53 109.31 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 862' ' ' ILE . . . . . 0.551 HG23 ' HB2' ' A' ' 876' ' ' HIS . 1.5 pt -88.23 168.0 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 64.23 109.311 179.974 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 863' ' ' PHE . . . . . 0.499 ' CE1' ' HG3' ' A' ' 845' ' ' ARG . 87.9 m-85 -158.86 176.71 12.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.574 1.171 . . . . 71.53 110.979 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 864' ' ' CYS . . . . . 0.4 ' HB2' ' NE1' ' A' ' 873' ' ' TRP . 7.7 t -80.56 142.85 33.71 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.507 1.129 . . . . 74.42 108.266 -179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 865' ' ' ALA . . . . . 0.45 ' HA ' ' CG1' ' A' ' 843' ' ' VAL . . . -81.17 -15.68 55.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.454 1.097 . . . . 73.22 109.324 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 866' ' ' ARG . . . . . . . . . . . . . 3.9 mmp_? -59.66 166.94 2.25 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.521 1.138 . . . . 74.21 110.316 179.969 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 867' ' ' GLN . . . . . . . . . . . . . 72.8 mt-30 -41.55 -29.56 0.17 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 73.41 110.292 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 868' ' ' ASN . . . . . 0.422 ' HB3' ' CB ' ' A' ' 871' ' ' HIS . 9.7 m120 -54.43 126.04 21.87 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.472 1.108 . . . . 64.12 109.319 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 869' ' ' CYS . . . . . . . . . . . . . 8.9 p -104.99 -44.59 4.76 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.465 1.103 . . . . 72.43 108.307 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 870' ' ' SER . . . . . . . . . . . . . 0.9 OUTLIER -90.98 34.69 0.91 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.526 1.142 . . . . 41.13 110.013 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 871' ' ' HIS . . . . . 0.562 ' CD2' ' HD2' ' A' ' 812' ' ' LYS . 7.2 t-160 -115.34 107.18 14.89 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.48 1.112 . . . . 75.45 109.59 -179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 872' ' ' ASP . . . . . . . . . . . . . 17.3 t0 -103.51 129.96 50.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.505 1.128 . . . . 72.33 109.294 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 873' ' ' TRP . . . . . 0.45 ' CD1' ' NE2' ' A' ' 871' ' ' HIS . 10.2 m0 -81.79 -49.71 10.09 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.955 -1.128 . . . . 72.32 107.955 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 874' ' ' GLY . . . . . 0.401 ' O ' HG23 ' A' ' 875' ' ' ILE . . . -164.15 -119.09 0.47 Allowed Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.541 1.15 . . . . 45.43 111.001 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 875' ' ' ILE . . . . . 0.526 HG22 ' HG3' ' A' ' 861' ' ' LYS . 1.3 pp -153.57 172.7 0.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.54 0.788 . . . . 64.33 109.265 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 876' ' ' HIS . . . . . 0.551 ' HB2' HG23 ' A' ' 862' ' ' ILE . 0.9 OUTLIER -119.96 109.28 15.34 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.472 1.108 . . . . 62.23 109.596 179.98 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 877' ' ' VAL . . . . . 0.472 HG23 ' N ' ' A' ' 878' ' ' LYS . 1.2 m -114.98 -172.93 0.59 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 74.14 109.345 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 878' ' ' LYS . . . . . 0.472 ' N ' HG23 ' A' ' 877' ' ' VAL . 14.5 tttp -114.92 137.46 51.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.499 1.124 . . . . 74.04 109.287 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 879' ' ' TYR . . . . . 0.724 ' CB ' HD11 ' A' ' 884' ' ' ILE . 10.0 t80 -121.61 165.59 15.49 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.528 1.143 . . . . 74.44 111.0 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 880' ' ' LYS . . . . . 0.59 ' O ' ' CD2' ' A' ' 882' ' ' PHE . 0.8 OUTLIER -42.84 107.22 0.08 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.482 1.114 . . . . 63.23 109.333 179.948 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 881' ' ' THR . . . . . 0.649 HG23 ' O ' ' A' ' 881' ' ' THR . 5.0 t 34.92 39.28 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.471 1.107 . . . . 71.15 110.336 179.962 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 882' ' ' PHE . . . . . 0.59 ' CD2' ' O ' ' A' ' 880' ' ' LYS . 18.2 m-85 -146.06 150.1 35.32 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.517 1.136 . . . . 75.02 110.94 -179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 883' ' ' GLU . . . . . . . . . . . . . 37.4 tt0 -118.58 101.04 7.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.492 1.12 . . . . 71.12 110.334 179.984 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 884' ' ' ILE . . . . . 0.739 HG21 ' HZ ' ' A' ' 918' ' ' PHE . 0.9 OUTLIER -151.04 145.32 17.99 Favored Pre-proline 0 C--N 1.325 -0.485 0 O-C-N 124.494 1.121 . . . . 73.21 109.309 179.978 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 885' ' ' PRO . . . . . 0.405 ' HD3' ' HA ' ' A' ' 884' ' ' ILE . 18.3 Cg_endo -75.0 164.16 33.91 Favored 'Trans proline' 0 C--N 1.36 1.159 0 O-C-N 124.472 1.775 . . . . 75.53 111.045 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 886' ' ' VAL . . . . . 0.7 HG13 ' HB3' ' A' ' 830' ' ' HIS . 3.6 t -116.98 112.25 38.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.112 . . . . 74.44 109.325 -179.994 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 887' ' ' ILE . . . . . 0.715 HG22 ' H ' ' A' ' 888' ' ' LYS . 3.0 mm -105.01 -179.58 0.68 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.515 1.134 . . . . 74.24 109.275 -179.963 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 888' ' ' LYS . . . . . 0.715 ' H ' HG22 ' A' ' 887' ' ' ILE . 0.0 OUTLIER -118.24 -166.36 1.21 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 74.03 109.296 -179.979 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 889' ' ' ILE . . . . . 0.481 HD11 ' CD2' ' A' ' 905' ' ' TYR . 2.1 tp -92.39 -40.12 11.9 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.117 . . . . 64.22 109.313 -179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 890' ' ' GLU . . . . . . . . . . . . . 9.1 pt-20 -90.88 35.97 0.9 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.556 1.16 . . . . 73.24 110.289 179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 891' ' ' SER . . . . . 0.409 ' CB ' HG22 ' A' ' 887' ' ' ILE . 3.4 t -99.78 -19.26 16.8 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.513 1.133 . . . . 74.51 109.99 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 892' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -161.69 164.66 29.0 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.539 1.149 . . . . 75.33 111.026 -179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 893' ' ' VAL . . . . . 0.818 HG12 HD23 ' A' ' 904' ' ' LEU . 1.1 m -95.1 169.66 1.36 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.443 1.09 . . . . 44.13 109.254 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 894' ' ' VAL . . . . . 0.792 HG12 ' HD2' ' A' ' 806' ' ' LYS . 0.4 OUTLIER -120.02 106.93 19.83 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.527 1.142 . . . . 70.41 109.312 -179.997 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 895' ' ' GLU . . . . . 0.42 ' N ' ' O ' ' A' ' 807' ' ' LYS . 23.6 tt0 -112.52 114.45 27.12 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.432 1.083 . . . . 74.51 110.317 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 896' ' ' ASP . . . . . 0.459 ' O ' ' N ' ' A' ' 900' ' ' GLY . 0.3 OUTLIER -66.96 144.77 56.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.496 1.123 . . . . 54.42 109.304 -179.984 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 897' ' ' ILE . . . . . . . . . . . . . 0.6 OUTLIER -88.6 -12.33 10.22 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.512 0 O-C-N 124.505 1.128 . . . . 65.54 109.303 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 898' ' ' ALA . . . . . . . . . . . . . . . -102.37 -1.8 30.15 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 71.44 109.329 179.95 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 899' ' ' THR . . . . . 0.425 ' OG1' ' CB ' ' A' ' 896' ' ' ASP . 9.0 p -137.56 -48.01 0.57 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.124 . . . . 65.51 110.404 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 900' ' ' GLY . . . . . 0.459 ' N ' ' O ' ' A' ' 896' ' ' ASP . . . 89.6 6.87 69.82 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.503 1.127 . . . . 75.41 110.973 179.979 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 901' ' ' VAL . . . . . . . . . . . . . 26.6 t -78.11 114.25 18.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.464 0.743 . . . . 75.41 109.301 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 902' ' ' GLN . . . . . . . . . . . . . 1.2 pt20 -92.55 145.27 24.57 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.546 1.154 . . . . 70.12 110.29 -179.956 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 903' ' ' THR . . . . . 0.414 ' O ' ' HA ' ' A' ' 893' ' ' VAL . 0.4 OUTLIER -145.55 152.18 39.31 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 74.32 110.436 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 904' ' ' LEU . . . . . 0.818 HD23 HG12 ' A' ' 893' ' ' VAL . 0.0 OUTLIER -132.76 120.96 22.32 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.553 1.158 . . . . 54.3 109.276 179.998 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 905' ' ' TYR . . . . . 0.481 ' CD2' HD11 ' A' ' 889' ' ' ILE . 14.4 m-85 -86.16 -170.5 3.12 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.533 1.146 . . . . 73.22 111.023 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 906' ' ' SER . . . . . . . . . . . . . 47.7 t -137.48 -48.5 0.58 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.503 1.127 . . . . 63.41 109.985 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 907' ' ' LYS . . . . . 0.583 ' HZ3' ' HA ' ' A' ' 907' ' ' LYS . 0.0 OUTLIER -106.44 154.01 21.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 72.13 109.277 -179.962 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 908' ' ' TRP . . . . . . . . . . . . . 5.4 m-90 -70.08 -21.81 63.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.535 1.147 . . . . 74.43 107.979 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 909' ' ' LYS . . . . . . . . . . . . . 17.5 pttp -78.82 -13.45 59.8 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.492 1.12 . . . . 72.21 109.311 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 910' ' ' ASP . . . . . . . . . . . . . 17.0 t0 -93.14 11.74 26.73 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 72.25 109.318 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 911' ' ' PHE . . . . . 0.551 ' O ' ' CD1' ' A' ' 911' ' ' PHE . 0.1 OUTLIER -73.84 156.99 37.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.523 1.139 . . . . 74.24 111.016 -179.98 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 912' ' ' HIS . . . . . . . . . . . . . 59.0 t60 -123.24 16.19 9.83 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.462 1.101 . . . . 71.02 109.601 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 913' ' ' PHE . . . . . 0.45 ' HE1' ' HG1' ' A' ' 820' ' ' THR . 56.9 m-85 -94.93 -170.31 2.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.475 1.109 . . . . 73.35 111.006 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 914' ' ' GLU . . . . . . . . . . . . . 5.7 pt-20 -134.6 151.0 50.76 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 75.21 110.28 -179.935 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 915' ' ' LYS . . . . . 0.461 ' HB3' ' CG ' ' A' ' 828' ' ' GLU . 5.9 ptmt -69.68 127.3 32.47 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.505 1.128 . . . . 75.31 109.288 179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 916' ' ' ILE . . . . . 0.585 HG23 ' HD2' ' A' ' 917' ' ' PRO . 24.4 mt -133.17 140.69 38.17 Favored Pre-proline 0 C--N 1.325 -0.462 0 O-C-N 124.49 1.119 . . . . 72.41 109.306 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 917' ' ' PRO . . . . . 0.585 ' HD2' HG23 ' A' ' 916' ' ' ILE . 18.3 Cg_endo -74.96 123.87 8.22 Favored 'Trans proline' 0 C--N 1.36 1.135 0 O-C-N 124.477 1.777 . . . . 40.24 111.003 179.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 918' ' ' PHE . . . . . 0.739 ' HZ ' HG21 ' A' ' 884' ' ' ILE . 2.6 t80 -67.44 123.78 21.36 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 1.107 . . . . 74.23 110.997 179.988 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 919' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -111.41 139.84 22.42 Favored Pre-proline 0 C--N 1.324 -0.505 0 O-C-N 124.497 1.123 . . . . 73.12 109.27 -179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 920' ' ' PRO . . . . . . . . . . . . . 18.4 Cg_endo -75.0 -22.9 14.32 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.507 1.793 . . . . 74.3 110.991 -179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 921' ' ' ALA . . . . . . . . . . . . . . . -64.09 -15.59 59.94 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.117 . . . . 65.14 109.242 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 922' ' ' GLU . . . . . 0.831 ' HB2' HD22 ' A' ' 834' ' ' LEU . 3.4 mt-10 -94.69 -34.64 12.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.569 1.168 . . . . 74.43 110.274 -179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 923' ' ' MET . . . . . . . . . . . . . 34.2 ttm -62.29 -44.57 96.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 70.11 111.021 179.988 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 924' ' ' SER . . . . . . . . . . . . . 13.5 m -157.1 172.07 19.32 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.505 1.128 . . . . 64.15 109.988 -179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 925' ' ' LYS . . . . . . . . . . . . . 36.3 ttpt . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.535 1.147 . . . . 73.25 109.325 179.954 . . . . . . . . 0 0 . 1 stop_ save_