data_1tmz_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 1tmz _Structure_validation_residue.Date_analyzed 2016-10-07 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 ' 1' ' ' MET . . . . . 0.43 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 2.6 ttm . . . . . 0 C--O 1.239 0.549 0 CA-C-O 118.43 -0.795 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -52.82 -35.21 56.77 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.994 1.434 . . . . 0.0 109.274 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.05 -14.41 33.92 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.976 1.422 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . 0.455 ' CG2' HG23 ' B' ' 4' ' ' ILE . 0.9 OUTLIER -77.06 -46.34 29.09 Favored 'Isoleucine or valine' 0 C--O 1.239 0.551 0 O-C-N 124.953 1.408 . . . . 0.0 109.309 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.56 -34.98 62.78 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 125.009 1.443 . . . . 0.0 109.283 -179.919 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.406 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -86.16 -31.41 21.82 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.996 1.435 . . . . 0.0 109.288 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . 0.411 ' HZ1' HD12 ' A' ' 11' ' ' LEU . 15.4 tptp -52.39 -50.57 62.17 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.937 1.398 . . . . 0.0 109.274 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -67.91 -26.79 66.16 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.998 1.436 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.509 ' HA ' ' CG ' ' A' ' 12' ' ' LYS . 26.4 mt-30 -74.09 -25.51 59.85 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.957 1.41 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.02 -37.19 19.19 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.016 1.448 . . . . 0.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.463 ' CD1' ' HB2' ' B' ' 12' ' ' LYS . 18.7 mt -77.16 -27.97 53.98 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.996 1.435 . . . . 0.0 109.311 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.509 ' CG ' ' HA ' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -78.37 -31.63 48.58 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.023 1.452 . . . . 0.0 109.302 -179.966 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.416 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -74.75 -39.23 61.94 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.985 1.428 . . . . 0.0 109.303 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -70.53 -31.55 68.67 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.975 1.422 . . . . 0.0 109.286 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.2 t-20 -62.51 -49.51 75.05 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.945 1.403 . . . . 0.0 109.285 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . 0.504 ' CE2' ' HD3' ' A' ' 12' ' ' LYS . 1.8 m-30 -63.72 -35.77 81.65 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.016 1.448 . . . . 0.0 109.29 -179.777 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.28 -34.14 72.42 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.023 1.452 . . . . 0.0 109.291 -179.525 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 54.1 mt -76.42 -47.23 23.84 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.033 1.458 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -63.37 -35.18 79.55 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.988 1.43 . . . . 0.0 109.352 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.478 ' O ' ' CG ' ' A' ' 24' ' ' ARG . 16.4 m-20 -67.01 -28.67 68.43 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 124.969 1.418 . . . . 0.0 109.275 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -87.01 -35.94 18.51 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.971 1.419 . . . . 0.0 109.321 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.497 ' CG2' HG21 ' B' ' 22' ' ' VAL . 54.9 t -76.36 -27.87 17.8 Favored 'Isoleucine or valine' 0 C--O 1.24 0.564 0 O-C-N 124.979 1.424 . . . . 0.0 109.253 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.47 -31.28 71.92 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 124.977 1.423 . . . . 0.0 109.347 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . 0.478 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -82.68 -42.59 17.92 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.951 1.407 . . . . 0.0 109.299 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 70.9 mt -67.83 -42.28 81.69 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.977 1.423 . . . . 0.0 109.301 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.457 ' HG3' ' CG1' ' A' ' 22' ' ' VAL . 20.2 mtpt -61.15 -31.19 70.91 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.015 1.447 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -69.7 -10.06 56.82 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 125.012 1.445 . . . . 0.0 109.266 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.525 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.4 OUTLIER -111.19 -33.21 6.52 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.962 1.414 . . . . 0.0 109.322 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.621 ' C ' ' H ' ' A' ' 31' ' ' GLU . 6.8 t -106.39 -62.99 1.94 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.587 0 O-C-N 125.01 1.444 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . 0.406 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -65.45 9.96 0.51 Allowed Glycine 0 C--N 1.345 1.035 0 N-CA-C 109.326 -1.51 . . . . 0.0 109.326 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.621 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.6 OUTLIER -42.71 119.16 1.38 Allowed 'General case' 0 C--O 1.24 0.564 0 O-C-N 124.95 1.03 . . . . 0.0 109.286 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.408 0 O-C-N 124.995 1.434 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 1' ' ' MET . . . . . 0.433 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 4.5 ttm . . . . . 0 C--O 1.24 0.572 0 CA-C-O 118.437 -0.792 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -52.56 -35.12 53.12 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 124.93 1.394 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.21 -15.39 31.5 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.965 1.415 . . . . 0.0 109.286 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 4' ' ' ILE . . . . . 0.455 HG23 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -76.26 -45.83 34.36 Favored 'Isoleucine or valine' 0 C--O 1.24 0.567 0 O-C-N 125.003 1.44 . . . . 0.0 109.332 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.09 -34.63 63.81 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.016 1.447 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 2.0 mtmm -88.33 -28.07 21.25 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.004 1.44 . . . . 0.0 109.328 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 7' ' ' LYS . . . . . 0.509 ' HZ1' HD12 ' B' ' 11' ' ' LEU . 19.3 tptp -55.36 -50.38 69.82 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.027 1.454 . . . . 0.0 109.34 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 8' ' ' MET . . . . . 0.404 ' O ' ' HB3' ' B' ' 12' ' ' LYS . 5.2 ptt? -65.33 -25.47 67.62 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.972 1.42 . . . . 0.0 109.312 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 39.1 mt-30 -80.78 -21.13 41.24 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.94 1.4 . . . . 0.0 109.29 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.02 -42.34 24.01 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.049 1.468 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.509 HD12 ' HZ1' ' B' ' 7' ' ' LYS . 86.7 mt -77.67 -25.54 49.61 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.014 1.446 . . . . 0.0 109.262 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 12' ' ' LYS . . . . . 0.518 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -75.93 -33.23 59.84 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.022 1.451 . . . . 0.0 109.274 -179.938 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 13' ' ' LEU . . . . . 0.444 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.57 -45.79 35.74 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.984 1.428 . . . . 0.0 109.312 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -61.14 -33.99 74.28 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.02 1.45 . . . . 0.0 109.29 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -60.02 -49.6 77.01 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.025 1.453 . . . . 0.0 109.329 179.93 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 16' ' ' TYR . . . . . 0.518 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 7.7 m-30 -60.49 -39.67 88.55 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.012 1.445 . . . . 0.0 109.301 -179.767 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.8 -40.34 88.05 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.045 1.466 . . . . 0.0 109.332 -179.59 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 80.4 mt -66.62 -37.68 85.35 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.991 1.432 . . . . 0.0 109.3 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 5.5 tp10 -67.03 -50.47 61.94 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.963 1.414 . . . . 0.0 109.277 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 13.0 m-20 -62.78 -32.89 74.14 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.977 1.423 . . . . 0.0 109.295 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 54.3 tt0 -78.1 -30.33 49.48 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 125.024 1.453 . . . . 0.0 109.302 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 22' ' ' VAL . . . . . 0.497 HG21 ' CG2' ' A' ' 22' ' ' VAL . 2.1 t -77.9 -36.41 22.04 Favored 'Isoleucine or valine' 0 C--O 1.24 0.557 0 O-C-N 125.045 1.466 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.62 -21.66 64.47 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.003 1.439 . . . . 0.0 109.262 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 6.6 mpt_? -90.63 -31.27 16.71 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.938 1.399 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 25' ' ' LEU . . . . . . . . . . . . . 41.7 mt -79.38 -40.26 30.56 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.042 1.464 . . . . 0.0 109.296 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 2.8 mmpt? -66.67 -25.71 66.69 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.944 1.402 . . . . 0.0 109.333 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -81.82 -13.07 58.16 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.961 1.413 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 28' ' ' LEU . . . . . 0.544 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -102.2 -35.69 8.79 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.028 1.455 . . . . 0.0 109.28 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 29' ' ' VAL . . . . . 0.525 HG11 ' CD2' ' A' ' 28' ' ' LEU . 5.0 t -106.66 -63.58 1.82 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.568 0 O-C-N 125.036 1.46 . . . . 0.0 109.294 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.053 0 N-CA-C 109.31 -1.516 . . . . 0.0 109.31 -179.97 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 1' ' ' MET . . . . . 0.493 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 4.0 ttp . . . . . 0 C--O 1.24 0.572 0 CA-C-O 118.379 -0.819 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.25 -35.36 17.41 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 125.037 1.46 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.27 -15.56 28.97 Favored 'General case' 0 C--O 1.241 0.627 0 O-C-N 124.993 1.433 . . . . 0.0 109.233 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . 0.493 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -78.95 -45.17 24.64 Favored 'Isoleucine or valine' 0 C--O 1.24 0.57 0 O-C-N 124.966 1.416 . . . . 0.0 109.249 -179.94 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.405 ' O ' ' HG3' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -53.3 -35.9 60.64 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.913 1.383 . . . . 0.0 109.335 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.445 ' O ' ' CG ' ' A' ' 10' ' ' MET . 1.1 mtpp -86.82 -32.29 20.39 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 124.903 1.377 . . . . 0.0 109.326 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 17.2 tptt -51.08 -44.66 61.24 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.009 1.443 . . . . 0.0 109.303 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' MET . . . . . 0.436 ' HB2' ' HZ1' ' A' ' 12' ' ' LYS . 7.7 ptt? -75.2 -22.11 58.22 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.088 1.492 . . . . 0.0 109.333 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.407 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 26.8 mt-30 -73.23 -30.47 63.5 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.001 1.438 . . . . 0.0 109.286 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.445 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.4 OUTLIER -78.98 -37.21 39.95 Favored 'General case' 0 C--O 1.239 0.522 0 O-C-N 125.013 1.446 . . . . 0.0 109.302 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 16.4 mt -77.95 -26.43 48.86 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 124.969 1.418 . . . . 0.0 109.28 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.636 ' HZ3' ' HZ3' ' B' ' 7' ' ' LYS . 13.0 mtmm -74.69 -35.41 62.75 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 125.035 1.459 . . . . 0.0 109.315 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.53 -40.64 66.61 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.981 1.426 . . . . 0.0 109.296 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -69.69 -31.58 69.7 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.002 1.439 . . . . 0.0 109.314 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.0 t-20 -63.96 -49.12 73.8 Favored 'General case' 0 C--O 1.241 0.606 0 O-C-N 125.018 1.449 . . . . 0.0 109.354 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -61.88 -35.39 78.17 Favored 'General case' 0 C--O 1.241 0.607 0 O-C-N 125.031 1.457 . . . . 0.0 109.295 -179.818 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -72.41 -34.63 67.99 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.965 1.416 . . . . 0.0 109.222 -179.474 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 35.6 mt -76.72 -44.64 32.51 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.005 1.441 . . . . 0.0 109.283 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . 0.412 ' O ' ' CB ' ' A' ' 23' ' ' ALA . 1.8 tp10 -64.04 -36.49 84.18 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.942 1.401 . . . . 0.0 109.32 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 20.2 m-20 -68.27 -28.55 67.3 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.001 1.438 . . . . 0.0 109.249 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.3 tt0 -84.51 -38.51 19.97 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.01 1.443 . . . . 0.0 109.391 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 42.3 t -76.65 -40.12 32.78 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 125.067 1.479 . . . . 0.0 109.318 179.922 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.412 ' CB ' ' O ' ' A' ' 19' ' ' GLU . . . -66.43 -20.5 66.07 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.011 1.444 . . . . 0.0 109.305 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 2.1 mtt85 -92.36 -29.09 16.51 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 125.022 1.451 . . . . 0.0 109.284 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 69.2 mt -84.38 -35.5 23.11 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.928 1.392 . . . . 0.0 109.309 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.561 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.4 -25.44 62.1 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 124.952 1.407 . . . . 0.0 109.327 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.24 -14.6 58.94 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.913 1.383 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.56 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -105.89 -35.15 7.4 Favored 'General case' 0 C--O 1.241 0.632 0 O-C-N 125.003 1.439 . . . . 0.0 109.28 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.577 ' C ' ' H ' ' A' ' 31' ' ' GLU . 7.5 t -108.26 -61.01 2.65 Favored 'Isoleucine or valine' 0 C--O 1.241 0.62 0 O-C-N 124.97 1.419 . . . . 0.0 109.288 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . 0.411 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -57.58 -2.59 0.78 Allowed Glycine 0 C--N 1.345 1.069 0 N-CA-C 109.255 -1.538 . . . . 0.0 109.255 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.577 ' H ' ' C ' ' A' ' 29' ' ' VAL . 5.0 pt-20 -43.53 157.77 0.04 OUTLIER 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.046 1.086 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.344 0.344 0 O-C-N 125.019 1.45 . . . . 0.0 109.341 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 1' ' ' MET . . . . . 0.472 ' HE3' ' CG ' ' A' ' 1' ' ' MET . 0.0 OUTLIER . . . . . 0 C--O 1.241 0.627 0 CA-C-O 118.363 -0.827 . . . . 0.0 109.26 . . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -54.0 -35.21 61.63 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.99 1.431 . . . . 0.0 109.293 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.77 -15.65 31.95 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 124.975 1.422 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 4' ' ' ILE . . . . . 0.424 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.9 OUTLIER -73.89 -47.26 43.79 Favored 'Isoleucine or valine' 0 C--O 1.24 0.579 0 O-C-N 125.031 1.457 . . . . 0.0 109.329 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.49 -33.01 63.34 Favored 'General case' 0 C--O 1.241 0.622 0 O-C-N 125.032 1.457 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 6' ' ' LYS . . . . . 0.422 ' O ' ' CG ' ' B' ' 10' ' ' MET . 0.4 OUTLIER -89.33 -27.29 20.6 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.948 1.405 . . . . 0.0 109.357 179.905 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 7' ' ' LYS . . . . . 0.636 ' HZ3' ' HZ3' ' A' ' 12' ' ' LYS . 8.7 tptp -55.16 -50.33 69.58 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 124.973 1.42 . . . . 0.0 109.323 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 3.2 ptt? -64.8 -26.93 68.56 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 125.0 1.437 . . . . 0.0 109.265 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 39.1 mt-30 -79.77 -24.32 41.59 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.033 1.458 . . . . 0.0 109.314 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 10' ' ' MET . . . . . 0.422 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.0 OUTLIER -83.17 -39.59 20.82 Favored 'General case' 0 C--O 1.239 0.501 0 O-C-N 125.025 1.453 . . . . 0.0 109.347 179.95 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.452 HD12 ' HZ3' ' B' ' 7' ' ' LYS . 5.4 mt -76.86 -27.18 54.96 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.061 1.476 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 12' ' ' LYS . . . . . 0.481 ' CG ' ' OH ' ' B' ' 16' ' ' TYR . 0.8 OUTLIER -78.72 -33.19 46.93 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.001 1.438 . . . . 0.0 109.33 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 13' ' ' LEU . . . . . 0.449 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.96 -44.49 39.69 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.01 1.444 . . . . 0.0 109.295 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -62.53 -34.7 77.42 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 124.965 1.415 . . . . 0.0 109.302 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.8 t-20 -61.16 -49.49 76.99 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.988 1.43 . . . . 0.0 109.33 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 16' ' ' TYR . . . . . 0.481 ' OH ' ' CG ' ' B' ' 12' ' ' LYS . 10.8 m-85 -59.34 -38.83 81.36 Favored 'General case' 0 C--O 1.239 0.505 0 O-C-N 124.959 1.412 . . . . 0.0 109.276 -179.79 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.35 -41.28 76.81 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.981 1.425 . . . . 0.0 109.348 -179.582 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 79.7 mt -66.13 -37.83 86.67 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.965 1.416 . . . . 0.0 109.248 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -67.26 -51.73 49.42 Favored 'General case' 0 C--O 1.239 0.522 0 O-C-N 125.019 1.449 . . . . 0.0 109.366 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 19.4 m-20 -62.23 -31.8 72.39 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.055 1.472 . . . . 0.0 109.36 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 6.7 tp10 -78.99 -31.34 44.82 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.989 1.431 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.1 t -78.18 -36.32 21.04 Favored 'Isoleucine or valine' 0 C--O 1.24 0.594 0 O-C-N 125.036 1.46 . . . . 0.0 109.339 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.51 -19.75 63.72 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.03 1.456 . . . . 0.0 109.237 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 24' ' ' ARG . . . . . 0.429 HH11 ' HZ2' ' B' ' 27' ' ' LYS . 1.4 mpt_? -92.93 -32.71 14.46 Favored 'General case' 0 C--O 1.239 0.512 0 O-C-N 125.026 1.454 . . . . 0.0 109.292 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 25' ' ' LEU . . . . . 0.497 HD12 ' HZ3' ' A' ' 26' ' ' LYS . 43.3 mt -78.39 -40.41 36.23 Favored 'General case' 0 C--O 1.238 0.476 0 O-C-N 125.069 1.481 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.55 -26.17 68.44 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.043 1.464 . . . . 0.0 109.318 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 27' ' ' LYS . . . . . 0.531 ' NZ ' ' CB ' ' B' ' 27' ' ' LYS . 0.0 OUTLIER -81.78 -10.38 59.36 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.916 1.385 . . . . 0.0 109.337 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 28' ' ' LEU . . . . . 0.544 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.27 -35.06 7.68 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.051 1.469 . . . . 0.0 109.263 -179.94 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 29' ' ' VAL . . . . . 0.56 HG11 ' CD2' ' A' ' 28' ' ' LEU . 12.1 t -109.45 -63.91 1.78 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.569 0 O-C-N 124.922 1.389 . . . . 0.0 109.29 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.043 0 N-CA-C 109.295 -1.522 . . . . 0.0 109.295 179.993 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 1' ' ' MET . . . . . 0.521 ' O ' ' CD ' ' A' ' 5' ' ' LYS . 6.5 ttm . . . . . 0 C--O 1.239 0.55 0 CA-C-O 118.432 -0.794 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . 0.492 ' HA ' ' CD ' ' A' ' 5' ' ' LYS . 0.8 OUTLIER -50.15 -38.29 38.64 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.988 1.43 . . . . 0.0 109.331 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -88.68 -14.98 36.04 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 125.074 1.484 . . . . 0.0 109.281 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . 0.529 ' CG2' HG23 ' B' ' 4' ' ' ILE . 0.9 OUTLIER -77.48 -46.11 28.22 Favored 'Isoleucine or valine' 0 C--O 1.241 0.627 0 O-C-N 125.026 1.454 . . . . 0.0 109.339 179.956 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.521 ' CD ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -52.19 -36.04 50.73 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.946 1.404 . . . . 0.0 109.329 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.4 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 3.0 mtpt -86.26 -31.99 21.36 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.022 1.451 . . . . 0.0 109.307 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 9.6 tptp -53.68 -49.11 68.72 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.001 1.438 . . . . 0.0 109.329 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 2.0 ptt? -69.38 -24.25 63.85 Favored 'General case' 0 C--O 1.241 0.644 0 O-C-N 125.006 1.441 . . . . 0.0 109.324 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.4 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 15.9 mt-30 -74.22 -26.73 60.42 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.914 1.384 . . . . 0.0 109.264 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -79.55 -39.28 32.22 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.024 1.453 . . . . 0.0 109.31 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.567 ' CD1' ' HD3' ' B' ' 12' ' ' LYS . 71.9 mt -77.47 -26.42 51.36 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.004 1.44 . . . . 0.0 109.264 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.478 ' CG ' ' OH ' ' A' ' 16' ' ' TYR . 16.1 ttpp -76.23 -31.89 58.63 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.021 1.45 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.64 -40.39 56.23 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.964 1.415 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.53 -32.81 74.4 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.015 1.447 . . . . 0.0 109.244 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.5 t-20 -63.37 -48.3 78.48 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.983 1.427 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . 0.478 ' OH ' ' CG ' ' A' ' 12' ' ' LYS . 10.4 m-85 -62.15 -36.61 82.36 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.999 1.437 . . . . 0.0 109.318 -179.836 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.3 -34.6 70.77 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 124.982 1.426 . . . . 0.0 109.276 -179.495 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 55.2 mt -75.96 -44.45 39.81 Favored 'General case' 0 C--O 1.241 0.613 0 O-C-N 125.058 1.474 . . . . 0.0 109.298 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -66.01 -36.34 83.02 Favored 'General case' 0 C--O 1.238 0.482 0 O-C-N 124.962 1.414 . . . . 0.0 109.353 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 20.3 m-20 -67.99 -28.35 67.35 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.081 1.488 . . . . 0.0 109.244 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -83.53 -38.04 22.26 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 125.051 1.47 . . . . 0.0 109.314 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 49.1 t -76.99 -39.34 29.37 Favored 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 124.903 1.377 . . . . 0.0 109.274 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.24 -21.06 66.28 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.924 1.39 . . . . 0.0 109.258 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -91.39 -29.99 16.77 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.972 1.42 . . . . 0.0 109.289 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 69.4 mt -83.14 -35.54 25.48 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.027 1.454 . . . . 0.0 109.335 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.558 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -57.78 -26.84 62.46 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.014 1.446 . . . . 0.0 109.263 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . 0.515 ' NZ ' ' CB ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -78.17 -13.64 59.78 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.959 1.412 . . . . 0.0 109.329 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.549 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -107.26 -33.66 7.34 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.07 1.481 . . . . 0.0 109.334 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.602 ' C ' ' H ' ' A' ' 31' ' ' GLU . 5.6 t -110.35 -57.51 4.04 Favored 'Isoleucine or valine' 0 C--O 1.24 0.59 0 O-C-N 124.971 1.419 . . . . 0.0 109.265 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . 0.474 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -61.66 2.89 0.74 Allowed Glycine 0 C--N 1.345 1.034 0 N-CA-C 109.326 -1.51 . . . . 0.0 109.326 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.602 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -43.49 157.37 0.04 OUTLIER 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.066 1.098 . . . . 0.0 109.314 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.374 0 O-C-N 124.953 1.408 . . . . 0.0 109.363 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 1' ' ' MET . . . . . 0.496 ' CE ' ' HG3' ' A' ' 1' ' ' MET . 0.1 OUTLIER . . . . . 0 C--O 1.241 0.615 0 CA-C-O 118.427 -0.797 . . . . 0.0 109.264 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -53.67 -35.33 60.95 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.937 1.398 . . . . 0.0 109.307 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.92 -14.79 33.42 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.936 1.398 . . . . 0.0 109.302 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 4' ' ' ILE . . . . . 0.529 HG23 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -75.92 -46.66 34.53 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 125.051 1.469 . . . . 0.0 109.345 179.9 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.08 -33.26 62.63 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.98 1.425 . . . . 0.0 109.271 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 6' ' ' LYS . . . . . 0.442 ' O ' ' CG ' ' B' ' 10' ' ' MET . 1.0 OUTLIER -88.85 -26.48 21.62 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.972 1.42 . . . . 0.0 109.321 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 7' ' ' LYS . . . . . 0.406 ' HZ3' HD22 ' B' ' 11' ' ' LEU . 32.2 tptt -56.88 -48.69 77.58 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.937 1.398 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 8' ' ' MET . . . . . 0.498 ' O ' ' CD1' ' A' ' 11' ' ' LEU . 7.7 ptm -67.09 -23.17 65.82 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.044 1.465 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 38.1 mt-30 -85.44 -22.35 28.34 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.009 1.443 . . . . 0.0 109.248 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 10' ' ' MET . . . . . 0.442 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.0 OUTLIER -80.33 -36.59 34.0 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 124.982 1.426 . . . . 0.0 109.4 179.929 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.406 HD22 ' HZ3' ' B' ' 7' ' ' LYS . 60.8 mt -77.45 -27.4 52.14 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.071 1.482 . . . . 0.0 109.338 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 12' ' ' LYS . . . . . 0.567 ' HD3' ' CD1' ' A' ' 11' ' ' LEU . 0.8 OUTLIER -77.87 -39.64 42.62 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.007 1.442 . . . . 0.0 109.35 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 13' ' ' LEU . . . . . 0.527 ' HA ' ' CD2' ' B' ' 16' ' ' TYR . 2.1 tm? -65.21 -41.8 94.1 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.994 1.434 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.58 -31.4 71.44 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.02 1.45 . . . . 0.0 109.372 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -61.2 -49.45 77.13 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.953 1.408 . . . . 0.0 109.32 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 16' ' ' TYR . . . . . 0.527 ' CD2' ' HA ' ' B' ' 13' ' ' LEU . 1.0 OUTLIER -56.35 -43.08 78.76 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 125.047 1.467 . . . . 0.0 109.297 -179.769 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.83 -43.51 83.54 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.076 1.485 . . . . 0.0 109.301 -179.528 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 84.5 mt -63.5 -36.94 85.44 Favored 'General case' 0 C--O 1.241 0.636 0 O-C-N 125.015 1.447 . . . . 0.0 109.29 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -68.18 -54.52 17.28 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.02 1.45 . . . . 0.0 109.392 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 13.6 m-20 -58.37 -32.53 68.66 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.006 1.441 . . . . 0.0 109.284 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -78.82 -32.17 46.12 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 124.954 1.409 . . . . 0.0 109.334 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.1 t -78.0 -38.18 23.99 Favored 'Isoleucine or valine' 0 C--O 1.239 0.526 0 O-C-N 124.905 1.378 . . . . 0.0 109.332 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.69 -21.12 64.44 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.994 1.434 . . . . 0.0 109.309 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 12.2 mtt180 -90.23 -32.94 16.36 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 124.994 1.434 . . . . 0.0 109.306 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 25' ' ' LEU . . . . . 0.477 HD12 ' HZ3' ' A' ' 26' ' ' LYS . 41.3 mt -79.21 -40.63 30.24 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 124.937 1.398 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 1.4 mtpt -62.38 -27.24 68.94 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.024 1.453 . . . . 0.0 109.298 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.12 -11.76 59.73 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.018 1.449 . . . . 0.0 109.281 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 28' ' ' LEU . . . . . 0.54 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -104.24 -34.79 8.22 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.026 1.454 . . . . 0.0 109.292 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 29' ' ' VAL . . . . . 0.549 HG11 ' CD2' ' A' ' 28' ' ' LEU . 10.3 t -109.35 -63.18 1.94 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 124.975 1.422 . . . . 0.0 109.302 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.049 0 N-CA-C 109.305 -1.518 . . . . 0.0 109.305 -179.97 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 1' ' ' MET . . . . . 0.466 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.239 0.542 0 CA-C-O 118.45 -0.786 . . . . 0.0 109.302 . . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.3 -34.85 35.02 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 125.009 1.443 . . . . 0.0 109.329 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.16 -14.79 30.45 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 125.064 1.477 . . . . 0.0 109.327 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . 0.54 HG23 ' CG2' ' B' ' 4' ' ' ILE . 1.0 OUTLIER -78.61 -45.36 25.61 Favored 'Isoleucine or valine' 0 C--O 1.24 0.596 0 O-C-N 125.05 1.469 . . . . 0.0 109.26 -179.915 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.1 -35.91 60.15 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 124.955 1.409 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.462 ' O ' ' CG ' ' A' ' 10' ' ' MET . 0.8 OUTLIER -85.87 -30.88 22.55 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.03 1.456 . . . . 0.0 109.294 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 28.8 tptt -51.0 -43.94 60.89 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.054 1.471 . . . . 0.0 109.333 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' MET . . . . . 0.54 ' HE3' ' CG ' ' B' ' 7' ' ' LYS . 8.3 ptp -75.93 -22.32 56.13 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.934 1.396 . . . . 0.0 109.275 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 30.4 mt-30 -73.28 -30.16 63.23 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.938 1.399 . . . . 0.0 109.263 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.462 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -79.79 -36.57 36.83 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 124.96 1.413 . . . . 0.0 109.304 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.402 ' HB3' ' HB3' ' B' ' 11' ' ' LEU . 30.7 mt -77.59 -26.86 51.08 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.964 1.415 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.527 ' HZ3' ' HZ3' ' B' ' 7' ' ' LYS . 13.8 mtmm -75.35 -36.35 61.0 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.978 1.424 . . . . 0.0 109.344 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.74 -41.61 64.96 Favored 'General case' 0 C--O 1.241 0.617 0 O-C-N 124.976 1.422 . . . . 0.0 109.322 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -66.7 -31.55 72.28 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.976 1.422 . . . . 0.0 109.343 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.9 t-20 -64.89 -48.31 74.66 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 124.975 1.422 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . 0.505 ' HH ' ' HD2' ' A' ' 12' ' ' LYS . 4.6 m-85 -65.05 -36.54 84.68 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.064 1.478 . . . . 0.0 109.31 -179.804 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.5 -33.95 76.14 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 124.911 1.382 . . . . 0.0 109.312 -179.463 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 42.3 mt -77.19 -44.51 29.86 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.97 1.419 . . . . 0.0 109.293 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.8 -33.83 74.5 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.945 1.403 . . . . 0.0 109.259 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 27.2 m-20 -67.08 -34.77 78.37 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 125.015 1.447 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.425 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 2.3 tt0 -80.74 -44.67 18.28 Favored 'General case' 0 C--O 1.24 0.599 0 O-C-N 125.051 1.469 . . . . 0.0 109.327 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.517 HG21 ' CG2' ' B' ' 22' ' ' VAL . 15.1 t -64.68 -32.47 58.06 Favored 'Isoleucine or valine' 0 C--O 1.24 0.602 0 O-C-N 124.951 1.407 . . . . 0.0 109.318 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -59.0 -20.7 55.52 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.956 1.41 . . . . 0.0 109.284 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -91.81 -39.82 11.55 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.047 1.467 . . . . 0.0 109.336 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.491 ' CD2' ' HB3' ' B' ' 25' ' ' LEU . 6.8 mp -72.73 -40.77 65.84 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.976 1.423 . . . . 0.0 109.292 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.59 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -59.45 -24.73 63.78 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.986 1.429 . . . . 0.0 109.258 -179.907 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -81.41 -16.06 53.3 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 124.963 1.415 . . . . 0.0 109.242 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.533 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.6 OUTLIER -106.72 -34.32 7.33 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.012 1.445 . . . . 0.0 109.317 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.511 ' C ' ' H ' ' A' ' 31' ' ' GLU . 6.3 t -105.54 -59.19 3.49 Favored 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 124.968 1.418 . . . . 0.0 109.32 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . 0.431 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -61.71 -1.5 2.73 Favored Glycine 0 C--N 1.346 1.094 0 N-CA-C 109.292 -1.523 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.511 ' H ' ' C ' ' A' ' 29' ' ' VAL . 4.2 pt-20 -43.2 133.67 3.91 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.985 1.05 . . . . 0.0 109.235 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.665 ' HE ' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.44 0 O-C-N 125.005 1.441 . . . . 0.0 109.337 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 1' ' ' MET . . . . . 0.438 ' O ' ' CD ' ' B' ' 5' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--O 1.24 0.568 0 CA-C-O 118.375 -0.821 . . . . 0.0 109.238 . . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.05 -42.26 65.59 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.055 1.472 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -82.33 -17.76 44.59 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 125.037 1.461 . . . . 0.0 109.245 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 4' ' ' ILE . . . . . 0.54 ' CG2' HG23 ' A' ' 4' ' ' ILE . 1.0 OUTLIER -73.3 -47.16 47.59 Favored 'Isoleucine or valine' 0 C--O 1.24 0.556 0 O-C-N 125.094 1.496 . . . . 0.0 109.336 179.929 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . 0.438 ' CD ' ' O ' ' B' ' 1' ' ' MET . 0.1 OUTLIER -53.27 -34.13 55.99 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.047 1.467 . . . . 0.0 109.276 -179.958 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -90.06 -27.37 19.74 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.97 1.419 . . . . 0.0 109.296 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 7' ' ' LYS . . . . . 0.54 ' CG ' ' HE3' ' A' ' 8' ' ' MET . 8.4 tptp -55.75 -50.63 69.86 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 124.991 1.432 . . . . 0.0 109.309 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -23.58 66.13 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.959 1.412 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 9' ' ' GLN . . . . . 0.555 ' HA ' ' CG ' ' B' ' 12' ' ' LYS . 31.8 mt-30 -79.08 -22.65 44.96 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.028 1.455 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.01 -37.84 18.52 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.024 1.453 . . . . 0.0 109.328 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.431 ' CD1' ' HG3' ' A' ' 12' ' ' LYS . 22.6 mt -77.18 -28.33 53.95 Favored 'General case' 0 C--O 1.241 0.611 0 O-C-N 125.067 1.479 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 12' ' ' LYS . . . . . 0.555 ' CG ' ' HA ' ' B' ' 9' ' ' GLN . 0.0 OUTLIER -77.7 -33.06 53.32 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.92 1.387 . . . . 0.0 109.277 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 13' ' ' LEU . . . . . 0.43 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -74.44 -43.67 55.17 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 124.97 1.419 . . . . 0.0 109.292 179.956 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -65.38 -32.13 73.6 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.968 1.418 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 7.3 t-20 -66.05 -49.55 67.27 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.04 1.462 . . . . 0.0 109.26 -179.884 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 16' ' ' TYR . . . . . 0.55 ' CE2' ' HD3' ' B' ' 12' ' ' LYS . 3.1 m-30 -59.17 -34.87 72.62 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.064 1.477 . . . . 0.0 109.287 -179.831 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.11 -36.87 61.62 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 125.042 1.464 . . . . 0.0 109.288 -179.486 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 50.5 mt -70.46 -38.49 74.46 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 125.004 1.44 . . . . 0.0 109.291 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -67.94 -49.59 60.94 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.964 1.415 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 26.2 m-20 -64.07 -30.12 71.21 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.977 1.423 . . . . 0.0 109.338 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 55.2 tt0 -80.69 -32.36 35.93 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 125.026 1.454 . . . . 0.0 109.305 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 22' ' ' VAL . . . . . 0.517 ' CG2' HG21 ' A' ' 22' ' ' VAL . 2.1 t -77.3 -38.65 27.23 Favored 'Isoleucine or valine' 0 C--O 1.24 0.583 0 O-C-N 125.026 1.454 . . . . 0.0 109.301 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -70.04 -22.17 63.11 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.981 1.426 . . . . 0.0 109.348 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 58.1 mtt-85 -91.06 -26.71 19.03 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.995 1.434 . . . . 0.0 109.338 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 25' ' ' LEU . . . . . 0.5 HD12 ' HZ3' ' A' ' 26' ' ' LYS . 46.2 mt -85.62 -41.38 15.27 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.005 1.44 . . . . 0.0 109.299 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 26' ' ' LYS . . . . . 0.42 ' HD2' HD22 ' A' ' 25' ' ' LEU . 18.3 mmmt -62.42 -25.13 67.79 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.002 1.439 . . . . 0.0 109.322 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 27' ' ' LYS . . . . . 0.503 ' NZ ' ' CB ' ' B' ' 27' ' ' LYS . 0.0 OUTLIER -83.27 -12.36 56.8 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.01 1.444 . . . . 0.0 109.283 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 28' ' ' LEU . . . . . 0.428 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -100.46 -35.41 9.56 Favored 'General case' 0 C--O 1.241 0.632 0 O-C-N 124.97 1.419 . . . . 0.0 109.28 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 29' ' ' VAL . . . . . 0.533 HG11 ' CD2' ' A' ' 28' ' ' LEU . 4.3 t -104.31 -66.51 1.21 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.526 0 O-C-N 125.006 1.441 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.346 1.102 0 N-CA-C 109.359 -1.496 . . . . 0.0 109.359 179.897 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 1' ' ' MET . . . . . 0.451 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.574 0 CA-C-O 118.428 -0.796 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -51.65 -35.32 41.74 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.943 1.402 . . . . 0.0 109.333 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.57 -14.19 33.01 Favored 'General case' 0 C--O 1.241 0.641 0 O-C-N 124.961 1.413 . . . . 0.0 109.354 179.915 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . 0.533 HG23 ' CG2' ' B' ' 4' ' ' ILE . 1.0 OUTLIER -79.04 -45.71 24.08 Favored 'Isoleucine or valine' 0 C--O 1.239 0.552 0 O-C-N 124.951 1.407 . . . . 0.0 109.285 -179.95 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.429 ' O ' ' HG3' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -53.37 -35.55 60.41 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.026 1.454 . . . . 0.0 109.28 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.444 ' O ' ' CG ' ' A' ' 10' ' ' MET . 5.8 mtpt -86.7 -32.02 20.7 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.018 1.449 . . . . 0.0 109.286 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . 0.422 ' HZ3' HD12 ' A' ' 11' ' ' LEU . 10.1 tptt -51.16 -44.04 61.38 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.035 1.459 . . . . 0.0 109.357 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' MET . . . . . 0.403 ' H ' ' HG2' ' A' ' 8' ' ' MET . 12.6 ptm -76.5 -21.18 56.13 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 125.041 1.463 . . . . 0.0 109.312 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.429 ' HG3' ' O ' ' A' ' 5' ' ' LYS . 25.5 mt-30 -73.91 -28.47 61.55 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.019 1.449 . . . . 0.0 109.324 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.444 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.4 OUTLIER -80.55 -39.85 27.0 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.047 1.467 . . . . 0.0 109.265 -179.938 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.422 HD12 ' HZ3' ' A' ' 7' ' ' LYS . 38.0 mt -77.81 -26.15 49.36 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 125.057 1.473 . . . . 0.0 109.345 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.614 ' HZ1' ' HH ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -78.24 -33.19 49.89 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.04 1.463 . . . . 0.0 109.33 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.404 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -73.28 -41.42 63.64 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.013 1.445 . . . . 0.0 109.291 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.09 -30.48 70.52 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.973 1.421 . . . . 0.0 109.298 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -64.53 -48.79 73.78 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 125.014 1.446 . . . . 0.0 109.343 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . 0.614 ' HH ' ' HZ1' ' A' ' 12' ' ' LYS . 10.6 m-85 -61.41 -37.29 82.93 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.935 1.397 . . . . 0.0 109.318 -179.811 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -68.98 -33.0 72.98 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.051 1.469 . . . . 0.0 109.337 -179.56 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 22.2 mt -76.51 -44.1 36.55 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.942 1.401 . . . . 0.0 109.36 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -69.6 -33.81 73.21 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 125.031 1.457 . . . . 0.0 109.25 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 22.5 m-20 -67.67 -33.79 75.63 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.922 1.389 . . . . 0.0 109.305 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.443 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 0.2 OUTLIER -80.48 -45.94 16.7 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.916 1.385 . . . . 0.0 109.334 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 3.9 t -59.23 -32.98 49.39 Favored 'Isoleucine or valine' 0 C--O 1.239 0.528 0 O-C-N 124.998 1.436 . . . . 0.0 109.235 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -62.26 -21.92 65.58 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.076 1.485 . . . . 0.0 109.281 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 5.1 mtt-85 -90.54 -41.13 11.56 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 125.03 1.456 . . . . 0.0 109.343 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.553 ' CB ' HG22 ' B' ' 29' ' ' VAL . 6.8 mp -69.49 -38.11 77.53 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.984 1.428 . . . . 0.0 109.307 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.636 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -59.6 -22.9 62.45 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 124.929 1.393 . . . . 0.0 109.357 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 1.1 ttmt -79.41 -13.78 59.38 Favored 'General case' 0 C--O 1.241 0.605 0 O-C-N 125.109 1.506 . . . . 0.0 109.262 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -110.5 -34.47 6.31 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.995 1.434 . . . . 0.0 109.276 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.531 HG11 ' CD2' ' B' ' 28' ' ' LEU . 2.8 t -106.9 -62.17 2.24 Favored 'Isoleucine or valine' 0 C--O 1.24 0.574 0 O-C-N 124.931 1.394 . . . . 0.0 109.277 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . 0.523 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -52.64 -11.19 1.16 Allowed Glycine 0 C--N 1.344 1.005 0 N-CA-C 109.323 -1.511 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.496 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -59.75 112.07 1.68 Allowed 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.997 1.057 . . . . 0.0 109.332 179.945 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.2 mpt_? . . . . . 0 C--N 1.345 0.381 0 O-C-N 124.969 1.418 . . . . 0.0 109.365 179.96 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 1' ' ' MET . . . . . 0.511 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--O 1.239 0.503 0 CA-C-O 118.377 -0.821 . . . . 0.0 109.28 . . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -51.85 -36.38 48.12 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 125.019 1.45 . . . . 0.0 109.324 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.31 -16.17 29.77 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 124.993 1.433 . . . . 0.0 109.272 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 4' ' ' ILE . . . . . 0.533 ' CG2' HG23 ' A' ' 4' ' ' ILE . 0.9 OUTLIER -74.48 -46.85 41.92 Favored 'Isoleucine or valine' 0 C--O 1.239 0.545 0 O-C-N 125.03 1.457 . . . . 0.0 109.33 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 5.5 ptpt -55.05 -33.16 62.46 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.918 1.386 . . . . 0.0 109.298 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 6' ' ' LYS . . . . . 0.488 ' HZ3' ' HB3' ' B' ' 6' ' ' LYS . 0.6 OUTLIER -88.46 -27.71 21.33 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 125.011 1.445 . . . . 0.0 109.263 -179.918 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 7' ' ' LYS . . . . . 0.407 ' HZ1' ' HG2' ' B' ' 7' ' ' LYS . 10.3 tptm -55.59 -50.64 69.56 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.948 1.405 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 8' ' ' MET . . . . . 0.412 ' O ' ' CG ' ' B' ' 12' ' ' LYS . 0.0 OUTLIER -63.75 -27.28 69.09 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.003 1.439 . . . . 0.0 109.353 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 9' ' ' GLN . . . . . 0.532 ' HA ' ' CG ' ' B' ' 12' ' ' LYS . 48.4 mt-30 -76.6 -24.27 53.45 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.066 1.479 . . . . 0.0 109.304 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -86.57 -37.77 17.8 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 124.944 1.402 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 77.6 mt -76.77 -29.01 55.9 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.952 1.408 . . . . 0.0 109.281 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 12' ' ' LYS . . . . . 0.545 ' HD3' ' CE2' ' B' ' 16' ' ' TYR . 0.2 OUTLIER -78.54 -31.75 47.6 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.014 1.446 . . . . 0.0 109.288 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 13' ' ' LEU . . . . . 0.449 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -77.02 -42.37 38.84 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.01 1.444 . . . . 0.0 109.349 179.932 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -66.42 -34.33 77.71 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.001 1.438 . . . . 0.0 109.371 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 7.7 t-20 -63.8 -50.36 69.25 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.044 1.465 . . . . 0.0 109.319 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 16' ' ' TYR . . . . . 0.545 ' CE2' ' HD3' ' B' ' 12' ' ' LYS . 2.8 m-30 -58.98 -35.87 73.93 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.036 1.46 . . . . 0.0 109.307 -179.807 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -73.45 -41.26 63.41 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.042 1.464 . . . . 0.0 109.298 -179.562 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 61.3 mt -66.22 -38.15 87.24 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.038 1.461 . . . . 0.0 109.333 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -66.78 -53.19 35.59 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.939 1.4 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 27.3 m-20 -62.33 -30.64 71.31 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.962 1.413 . . . . 0.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -79.12 -32.87 44.66 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.993 1.433 . . . . 0.0 109.267 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.69 -36.93 23.44 Favored 'Isoleucine or valine' 0 C--O 1.238 0.489 0 O-C-N 125.049 1.468 . . . . 0.0 109.304 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.12 -21.23 64.95 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.037 1.461 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 30.5 mtt180 -92.98 -29.52 15.81 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.051 1.469 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 25' ' ' LEU . . . . . 0.517 HD12 ' HZ3' ' A' ' 26' ' ' LYS . 76.1 mt -82.31 -38.51 24.21 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.022 1.451 . . . . 0.0 109.317 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -59.19 -24.84 63.45 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 125.027 1.454 . . . . 0.0 109.261 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.11 -13.37 59.89 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 124.968 1.417 . . . . 0.0 109.333 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 28' ' ' LEU . . . . . 0.531 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -108.48 -31.98 7.59 Favored 'General case' 0 C--O 1.239 0.51 0 O-C-N 125.037 1.461 . . . . 0.0 109.419 179.916 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 29' ' ' VAL . . . . . 0.553 HG22 ' CB ' ' A' ' 25' ' ' LEU . 5.4 t -107.92 -64.91 1.55 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.561 0 O-C-N 124.986 1.429 . . . . 0.0 109.292 179.901 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.078 0 N-CA-C 109.338 -1.505 . . . . 0.0 109.338 179.996 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 1' ' ' MET . . . . . 0.452 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 3.3 ttp . . . . . 0 C--O 1.24 0.557 0 CA-C-O 118.435 -0.793 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -51.53 -35.07 39.14 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.957 1.411 . . . . 0.0 109.238 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.85 -14.64 31.42 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.966 1.417 . . . . 0.0 109.234 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . 0.452 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -78.31 -45.46 26.46 Favored 'Isoleucine or valine' 0 C--O 1.24 0.581 0 O-C-N 124.958 1.412 . . . . 0.0 109.267 179.984 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.6 -35.85 61.31 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.022 1.452 . . . . 0.0 109.365 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.436 ' O ' ' CG ' ' A' ' 10' ' ' MET . 2.9 mtpt -86.65 -31.73 20.93 Favored 'General case' 0 C--O 1.241 0.622 0 O-C-N 124.948 1.405 . . . . 0.0 109.268 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 27.2 tptt -51.53 -44.82 62.74 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 124.926 1.391 . . . . 0.0 109.261 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' MET . . . . . 0.558 ' CE ' HD11 ' B' ' 4' ' ' ILE . 2.2 ptp -74.74 -22.19 58.94 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 124.973 1.42 . . . . 0.0 109.249 -179.934 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.417 ' HB2' ' O ' ' A' ' 6' ' ' LYS . 28.6 mt-30 -72.76 -30.93 64.52 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.065 1.478 . . . . 0.0 109.32 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.436 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -80.18 -35.17 36.78 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 125.069 1.481 . . . . 0.0 109.283 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.417 ' CD2' ' HE3' ' B' ' 12' ' ' LYS . 11.7 mt -77.55 -26.93 51.37 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.913 1.383 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.619 ' CD ' ' HH ' ' A' ' 16' ' ' TYR . 7.5 mttt -75.74 -36.88 59.78 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.915 1.384 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.403 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -71.74 -41.47 68.44 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.038 1.461 . . . . 0.0 109.326 179.96 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -67.34 -35.86 80.25 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.019 1.449 . . . . 0.0 109.305 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.7 t-20 -61.03 -50.28 73.96 Favored 'General case' 0 C--O 1.241 0.617 0 O-C-N 124.992 1.433 . . . . 0.0 109.206 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . 0.619 ' HH ' ' CD ' ' A' ' 12' ' ' LYS . 1.0 OUTLIER -65.01 -36.78 85.51 Favored 'General case' 0 C--O 1.241 0.618 0 O-C-N 124.94 1.4 . . . . 0.0 109.269 -179.752 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -68.86 -33.45 73.83 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.969 1.418 . . . . 0.0 109.331 -179.549 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 44.9 mt -77.3 -50.05 13.68 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.038 1.462 . . . . 0.0 109.251 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . 0.448 ' O ' ' CB ' ' A' ' 23' ' ' ALA . 1.6 mt-10 -59.24 -28.11 66.39 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.999 1.437 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 34.4 m-20 -71.56 -26.85 62.8 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.037 1.461 . . . . 0.0 109.335 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -87.93 -37.33 16.52 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.007 1.442 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.57 HG11 ' CD1' ' B' ' 25' ' ' LEU . 47.8 t -76.74 -42.49 33.83 Favored 'Isoleucine or valine' 0 C--O 1.24 0.596 0 O-C-N 125.055 1.472 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.448 ' CB ' ' O ' ' A' ' 19' ' ' GLU . . . -64.98 -20.14 66.34 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.973 1.42 . . . . 0.0 109.236 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 4.3 mtt85 -95.16 -14.51 24.07 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.005 1.44 . . . . 0.0 109.388 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.504 HD12 ' HZ3' ' B' ' 26' ' ' LYS . 55.2 mt -100.06 -36.78 9.23 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 124.956 1.41 . . . . 0.0 109.307 179.927 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.503 ' CG ' ' O ' ' A' ' 22' ' ' VAL . 0.2 OUTLIER -57.31 -28.73 63.33 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.028 1.455 . . . . 0.0 109.266 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 3.4 ttpp -66.28 -12.46 56.54 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.991 1.432 . . . . 0.0 109.339 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.506 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.6 OUTLIER -107.37 -32.25 7.83 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.038 1.461 . . . . 0.0 109.359 179.919 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.57 HG11 ' CD2' ' B' ' 28' ' ' LEU . 11.2 t -107.41 -67.43 1.13 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.574 0 O-C-N 125.026 1.454 . . . . 0.0 109.337 179.895 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 26' ' ' LYS . . . -52.36 -10.67 0.92 Allowed Glycine 0 C--N 1.346 1.097 0 N-CA-C 109.313 -1.515 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.498 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.7 OUTLIER -60.79 162.86 6.21 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 124.956 1.033 . . . . 0.0 109.292 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.389 0 O-C-N 125.036 1.46 . . . . 0.0 109.308 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 1' ' ' MET . . . . . 0.425 ' HA ' HG13 ' B' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.24 0.575 0 CA-C-O 118.408 -0.806 . . . . 0.0 109.366 . . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 -52.46 -35.23 51.99 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.012 1.445 . . . . 0.0 109.252 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.53 -17.32 28.82 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.061 1.475 . . . . 0.0 109.269 -179.909 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 4' ' ' ILE . . . . . 0.558 HD11 ' CE ' ' A' ' 8' ' ' MET . 1.0 OUTLIER -74.17 -46.82 43.75 Favored 'Isoleucine or valine' 0 C--O 1.24 0.57 0 O-C-N 125.0 1.437 . . . . 0.0 109.348 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.88 -33.64 62.17 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.95 1.407 . . . . 0.0 109.307 -179.927 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 3.3 mttm -89.01 -27.78 20.64 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.009 1.443 . . . . 0.0 109.385 179.893 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 20.0 tptt -55.7 -48.62 74.81 Favored 'General case' 0 C--O 1.241 0.63 0 O-C-N 124.931 1.394 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 8' ' ' MET . . . . . 0.45 ' CE ' HD11 ' A' ' 4' ' ' ILE . 0.0 OUTLIER -66.62 -25.51 66.63 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.994 1.434 . . . . 0.0 109.388 179.959 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 40.8 mt-30 -79.11 -24.19 43.57 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 125.007 1.442 . . . . 0.0 109.324 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -80.6 -39.33 27.71 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.004 1.44 . . . . 0.0 109.3 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.416 ' CD1' ' HG3' ' A' ' 12' ' ' LYS . 10.1 mt -77.14 -27.23 53.82 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.045 1.466 . . . . 0.0 109.322 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 12' ' ' LYS . . . . . 0.417 ' HE3' ' CD2' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -76.84 -33.01 57.94 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.968 1.418 . . . . 0.0 109.323 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 13' ' ' LEU . . . . . 0.442 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.31 -45.43 39.76 Favored 'General case' 0 C--O 1.239 0.516 0 O-C-N 125.014 1.446 . . . . 0.0 109.292 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -62.1 -32.42 72.98 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 125.017 1.448 . . . . 0.0 109.255 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.9 t-20 -63.98 -50.56 68.08 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.117 1.511 . . . . 0.0 109.257 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 16' ' ' TYR . . . . . . . . . . . . . 3.7 m-85 -61.51 -33.52 73.94 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.016 1.447 . . . . 0.0 109.272 -179.776 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -73.03 -35.26 66.72 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.024 1.453 . . . . 0.0 109.298 -179.505 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 56.8 mt -71.41 -37.27 71.52 Favored 'General case' 0 C--O 1.239 0.527 0 O-C-N 124.996 1.435 . . . . 0.0 109.365 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.71 -49.89 64.58 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.027 1.454 . . . . 0.0 109.261 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 20' ' ' ASN . . . . . 0.451 ' O ' ' CD ' ' B' ' 24' ' ' ARG . 20.5 m-80 -62.8 -31.87 72.94 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.002 1.439 . . . . 0.0 109.343 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -78.99 -29.78 43.94 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.994 1.433 . . . . 0.0 109.284 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 22' ' ' VAL . . . . . 0.428 ' CG2' HG23 ' A' ' 22' ' ' VAL . 2.3 t -78.1 -43.32 27.89 Favored 'Isoleucine or valine' 0 C--O 1.239 0.519 0 O-C-N 124.961 1.413 . . . . 0.0 109.341 179.911 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.18 -17.8 63.85 Favored 'General case' 0 C--O 1.241 0.605 0 O-C-N 125.034 1.459 . . . . 0.0 109.264 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 24' ' ' ARG . . . . . 0.451 ' CD ' ' O ' ' B' ' 20' ' ' ASN . 0.0 OUTLIER -94.05 -24.72 17.49 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.004 1.44 . . . . 0.0 109.368 -180.0 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 25' ' ' LEU . . . . . 0.57 ' CD1' HG11 ' A' ' 22' ' ' VAL . 38.2 mt -87.41 -38.38 16.19 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.94 1.4 . . . . 0.0 109.341 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 26' ' ' LYS . . . . . 0.591 ' HA ' ' CE ' ' B' ' 26' ' ' LYS . 0.0 OUTLIER -63.35 -25.2 68.19 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.962 1.414 . . . . 0.0 109.303 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.18 -11.82 59.7 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 124.953 1.408 . . . . 0.0 109.325 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 28' ' ' LEU . . . . . 0.57 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.65 -34.32 7.77 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 125.003 1.439 . . . . 0.0 109.292 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 29' ' ' VAL . . . . . 0.506 HG11 ' CD2' ' A' ' 28' ' ' LEU . 6.2 t -107.8 -60.18 3.0 Favored 'Isoleucine or valine' 0 C--O 1.24 0.569 0 O-C-N 124.986 1.429 . . . . 0.0 109.321 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.346 1.108 0 N-CA-C 109.264 -1.534 . . . . 0.0 109.264 -179.947 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 1' ' ' MET . . . . . 0.439 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.24 0.567 0 CA-C-O 118.415 -0.802 . . . . 0.0 109.285 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -52.45 -34.98 51.23 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 124.953 1.408 . . . . 0.0 109.32 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.46 -14.15 33.37 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.965 1.415 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . 0.439 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -78.75 -45.67 24.94 Favored 'Isoleucine or valine' 0 C--O 1.24 0.591 0 O-C-N 125.008 1.443 . . . . 0.0 109.369 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.34 -35.48 60.28 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.976 1.423 . . . . 0.0 109.308 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.454 ' O ' ' CG ' ' A' ' 10' ' ' MET . 3.4 mtpp -85.59 -31.92 22.37 Favored 'General case' 0 C--O 1.239 0.506 0 O-C-N 124.913 1.383 . . . . 0.0 109.299 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 15.5 tptm -50.92 -43.82 60.06 Favored 'General case' 0 C--O 1.239 0.516 0 O-C-N 125.051 1.47 . . . . 0.0 109.293 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -76.17 -20.56 57.43 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.944 1.402 . . . . 0.0 109.273 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 28.1 mt-30 -76.07 -28.6 57.67 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.041 1.463 . . . . 0.0 109.346 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.454 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.4 OUTLIER -79.33 -36.47 39.46 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.933 1.396 . . . . 0.0 109.343 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.559 ' CD2' ' HD3' ' B' ' 12' ' ' LYS . 31.4 mt -76.9 -28.95 55.52 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.914 1.384 . . . . 0.0 109.295 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.617 ' CD ' ' HH ' ' A' ' 16' ' ' TYR . 0.3 OUTLIER -76.21 -33.62 59.26 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.965 1.416 . . . . 0.0 109.305 -179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.404 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -70.76 -39.41 73.27 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.06 1.475 . . . . 0.0 109.315 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -69.93 -30.79 68.28 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.999 1.437 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.9 t-20 -63.23 -48.57 77.71 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 125.007 1.442 . . . . 0.0 109.281 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . 0.617 ' HH ' ' CD ' ' A' ' 12' ' ' LYS . 2.1 m-85 -61.57 -37.2 82.96 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.025 1.453 . . . . 0.0 109.248 -179.783 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.77 -33.38 70.72 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 124.997 1.436 . . . . 0.0 109.321 -179.529 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.407 ' HB2' HD11 ' B' ' 18' ' ' LEU . 47.1 mt -76.06 -45.07 36.01 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 124.959 1.412 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -62.86 -35.56 80.37 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.016 1.447 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.493 ' O ' ' CD ' ' A' ' 24' ' ' ARG . 40.4 m-20 -69.75 -26.51 64.34 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 125.037 1.461 . . . . 0.0 109.315 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -83.01 -34.79 26.22 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.997 1.436 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.414 ' O ' ' HB2' ' A' ' 26' ' ' LYS . 65.0 t -78.44 -42.06 25.99 Favored 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 125.008 1.443 . . . . 0.0 109.326 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -67.46 -16.72 64.37 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.024 1.452 . . . . 0.0 109.245 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . 0.493 ' CD ' ' O ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -97.77 -25.57 15.02 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 124.986 1.429 . . . . 0.0 109.334 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 54.9 mt -88.31 -35.22 17.34 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 124.967 1.417 . . . . 0.0 109.277 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.555 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -59.47 -25.58 64.53 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.018 1.449 . . . . 0.0 109.305 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 1.8 ttmm -78.68 -12.56 60.03 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.039 1.462 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.556 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -108.95 -34.27 6.68 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.977 1.423 . . . . 0.0 109.357 179.925 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.552 HG11 ' CD2' ' B' ' 28' ' ' LEU . 6.8 t -109.27 -62.12 2.27 Favored 'Isoleucine or valine' 0 C--O 1.239 0.54 0 O-C-N 125.031 1.457 . . . . 0.0 109.342 179.93 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . 0.458 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -52.57 -10.05 0.85 Allowed Glycine 0 C--N 1.346 1.115 0 N-CA-C 109.343 -1.503 . . . . 0.0 109.343 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.505 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -58.85 159.16 7.22 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 124.984 1.049 . . . . 0.0 109.338 179.923 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.346 0.417 0 O-C-N 125.004 1.44 . . . . 0.0 109.335 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 1' ' ' MET . . . . . 0.536 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 7.3 ttp . . . . . 0 C--O 1.239 0.524 0 CA-C-O 118.423 -0.799 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 2' ' ' ASP . . . . . 0.488 ' HA ' ' CD ' ' B' ' 5' ' ' LYS . 1.2 m-20 -47.73 -26.44 1.57 Allowed 'General case' 0 C--O 1.24 0.587 0 O-C-N 124.985 1.428 . . . . 0.0 109.256 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -101.76 -20.41 14.96 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 125.029 1.456 . . . . 0.0 109.265 -179.936 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 4' ' ' ILE . . . . . 0.536 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.8 OUTLIER -73.03 -43.4 58.63 Favored 'Isoleucine or valine' 0 C--O 1.239 0.501 0 O-C-N 124.972 1.42 . . . . 0.0 109.306 -179.952 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . 0.488 ' CD ' ' HA ' ' B' ' 2' ' ' ASP . 0.0 OUTLIER -59.98 -32.04 70.47 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.02 1.45 . . . . 0.0 109.306 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 9.9 mttt -90.11 -27.79 19.41 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 125.027 1.454 . . . . 0.0 109.344 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 7' ' ' LYS . . . . . 0.483 ' HZ1' HD12 ' B' ' 11' ' ' LEU . 8.6 tptp -57.94 -49.22 77.52 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 124.982 1.426 . . . . 0.0 109.24 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 8' ' ' MET . . . . . 0.412 ' O ' ' HB2' ' B' ' 12' ' ' LYS . 0.0 OUTLIER -63.75 -25.01 68.0 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.071 1.482 . . . . 0.0 109.302 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 53.9 mt-30 -83.31 -22.6 32.88 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.968 1.418 . . . . 0.0 109.256 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -79.32 -36.76 39.06 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.971 1.419 . . . . 0.0 109.307 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.516 ' CD2' ' HZ1' ' A' ' 12' ' ' LYS . 58.8 mt -77.71 -28.0 50.82 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.04 1.463 . . . . 0.0 109.283 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 12' ' ' LYS . . . . . 0.605 ' CG ' ' HH ' ' B' ' 16' ' ' TYR . 0.1 OUTLIER -78.12 -39.16 42.11 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 124.979 1.425 . . . . 0.0 109.4 179.933 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 13' ' ' LEU . . . . . 0.544 ' HA ' ' CD2' ' B' ' 16' ' ' TYR . 1.5 tm? -66.83 -40.94 88.13 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.013 1.446 . . . . 0.0 109.375 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.37 -31.0 70.06 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.976 1.423 . . . . 0.0 109.39 179.91 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.0 t-20 -63.33 -48.57 77.47 Favored 'General case' 0 C--O 1.239 0.521 0 O-C-N 125.031 1.457 . . . . 0.0 109.334 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 16' ' ' TYR . . . . . 0.605 ' HH ' ' CG ' ' B' ' 12' ' ' LYS . 1.3 m-85 -58.21 -39.77 79.87 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.977 1.423 . . . . 0.0 109.255 -179.816 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -70.43 -39.14 74.58 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 124.965 1.415 . . . . 0.0 109.356 -179.547 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 18' ' ' LEU . . . . . 0.407 HD11 ' HB2' ' A' ' 18' ' ' LEU . 77.4 mt -69.32 -37.26 77.66 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.033 1.458 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -69.95 -50.88 37.57 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.995 1.435 . . . . 0.0 109.324 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 11.3 m-80 -61.73 -30.45 70.78 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.033 1.458 . . . . 0.0 109.355 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -81.0 -32.97 34.03 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 124.905 1.378 . . . . 0.0 109.331 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.39 -37.69 25.56 Favored 'Isoleucine or valine' 0 C--O 1.24 0.566 0 O-C-N 125.009 1.443 . . . . 0.0 109.261 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.8 -20.27 63.47 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.969 1.418 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -90.03 -27.55 19.65 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.027 1.454 . . . . 0.0 109.249 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 25' ' ' LEU . . . . . 0.485 HD12 ' HZ3' ' A' ' 26' ' ' LYS . 34.7 mt -86.63 -39.01 16.52 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 125.015 1.447 . . . . 0.0 109.313 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 mtpt -63.3 -25.34 68.26 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.001 1.438 . . . . 0.0 109.314 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.99 -10.42 59.71 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.036 1.46 . . . . 0.0 109.299 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 28' ' ' LEU . . . . . 0.552 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.32 -35.08 7.65 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 125.05 1.469 . . . . 0.0 109.23 -179.918 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 29' ' ' VAL . . . . . 0.556 HG11 ' CD2' ' A' ' 28' ' ' LEU . 12.1 t -108.23 -64.8 1.58 Allowed 'Isoleucine or valine' 0 C--O 1.241 0.628 0 O-C-N 124.94 1.4 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.074 0 N-CA-C 109.264 -1.535 . . . . 0.0 109.264 -179.995 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 1' ' ' MET . . . . . 0.456 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 2.9 ttp . . . . . 0 C--O 1.241 0.608 0 CA-C-O 118.397 -0.811 . . . . 0.0 109.23 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -52.55 -35.28 53.35 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.993 1.433 . . . . 0.0 109.319 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.33 -14.56 32.87 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.0 1.437 . . . . 0.0 109.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . 0.504 ' CG2' HG23 ' B' ' 4' ' ' ILE . 0.9 OUTLIER -76.73 -46.05 31.25 Favored 'Isoleucine or valine' 0 C--O 1.24 0.555 0 O-C-N 125.009 1.443 . . . . 0.0 109.278 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.408 ' O ' ' HG3' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -54.9 -34.55 63.19 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 124.98 1.425 . . . . 0.0 109.302 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.409 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -86.82 -32.69 20.17 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.027 1.454 . . . . 0.0 109.282 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . 0.568 ' CG ' ' HE3' ' B' ' 8' ' ' MET . 7.1 tptp -52.57 -49.54 64.77 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.03 1.456 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 7.3 ptt? -68.89 -25.95 64.87 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.992 1.433 . . . . 0.0 109.281 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.409 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 23.6 mt-30 -74.14 -25.67 59.88 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.996 1.435 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.2 mtt -79.69 -39.49 31.16 Favored 'General case' 0 C--O 1.241 0.612 0 O-C-N 124.966 1.416 . . . . 0.0 109.258 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.535 ' CD1' ' HG2' ' B' ' 12' ' ' LYS . 23.1 mt -77.71 -26.8 50.39 Favored 'General case' 0 C--O 1.241 0.636 0 O-C-N 124.935 1.397 . . . . 0.0 109.322 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.507 ' HG2' ' CZ ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -76.15 -30.9 58.32 Favored 'General case' 0 C--O 1.241 0.617 0 O-C-N 124.944 1.402 . . . . 0.0 109.257 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.62 -41.42 46.0 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 124.973 1.421 . . . . 0.0 109.338 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -66.94 -31.42 71.98 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.005 1.441 . . . . 0.0 109.26 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 7.3 t-20 -62.52 -49.17 76.38 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.982 1.426 . . . . 0.0 109.35 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . 0.507 ' CZ ' ' HG2' ' A' ' 12' ' ' LYS . 7.3 m-30 -61.66 -36.93 82.23 Favored 'General case' 0 C--O 1.241 0.628 0 O-C-N 125.048 1.468 . . . . 0.0 109.277 -179.794 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.36 -33.77 69.86 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.967 1.417 . . . . 0.0 109.288 -179.548 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.421 ' HB2' HD11 ' B' ' 18' ' ' LEU . 41.7 mt -76.73 -44.51 33.01 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 124.925 1.391 . . . . 0.0 109.251 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.14 -36.03 80.56 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.038 1.461 . . . . 0.0 109.26 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 17.9 m-20 -70.17 -26.8 64.08 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.987 1.429 . . . . 0.0 109.242 -179.891 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 -83.61 -37.51 22.79 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.034 1.459 . . . . 0.0 109.287 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 52.9 t -77.77 -37.53 23.98 Favored 'Isoleucine or valine' 0 C--O 1.24 0.579 0 O-C-N 124.988 1.43 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.74 -25.21 66.39 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.005 1.44 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.4 mtp180 -88.15 -28.87 20.96 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.004 1.44 . . . . 0.0 109.294 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.539 ' CD2' ' HB ' ' B' ' 29' ' ' VAL . 72.5 mt -82.71 -37.33 24.88 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.989 1.431 . . . . 0.0 109.267 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.565 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.87 -23.5 60.98 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.977 1.423 . . . . 0.0 109.351 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -79.11 -10.01 59.71 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.018 1.449 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.468 HD23 HG11 ' B' ' 29' ' ' VAL . 0.2 OUTLIER -111.33 -36.11 5.66 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 124.974 1.421 . . . . 0.0 109.312 -179.956 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.525 ' C ' ' H ' ' A' ' 31' ' ' GLU . 7.2 t -109.71 -58.36 3.73 Favored 'Isoleucine or valine' 0 C--O 1.24 0.561 0 O-C-N 125.085 1.491 . . . . 0.0 109.307 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . 0.499 ' CA ' ' HE2' ' A' ' 26' ' ' LYS . . . -54.35 -7.56 0.91 Allowed Glycine 0 C--N 1.346 1.107 0 N-CA-C 109.321 -1.512 . . . . 0.0 109.321 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.525 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.0 OUTLIER -78.84 104.72 9.67 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.999 1.058 . . . . 0.0 109.329 179.947 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.593 ' CD ' ' H ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.404 0 O-C-N 124.991 1.432 . . . . 0.0 109.283 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 1' ' ' MET . . . . . 0.495 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 3.8 ttm . . . . . 0 C--O 1.239 0.538 0 CA-C-O 118.441 -0.79 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -53.0 -34.31 55.68 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.967 1.417 . . . . 0.0 109.334 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.99 -14.0 30.15 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.931 1.394 . . . . 0.0 109.332 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 4' ' ' ILE . . . . . 0.504 HG23 ' CG2' ' A' ' 4' ' ' ILE . 0.6 OUTLIER -74.03 -47.49 42.01 Favored 'Isoleucine or valine' 0 C--O 1.24 0.571 0 O-C-N 125.012 1.445 . . . . 0.0 109.298 179.98 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . 0.461 ' CE ' ' C ' ' B' ' 1' ' ' MET . 0.0 OUTLIER -58.13 -31.74 67.48 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.983 1.427 . . . . 0.0 109.289 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -86.66 -29.31 22.59 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 124.954 1.409 . . . . 0.0 109.309 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 14.9 tptm -55.27 -45.83 76.14 Favored 'General case' 0 C--O 1.239 0.521 0 O-C-N 124.961 1.413 . . . . 0.0 109.32 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 8' ' ' MET . . . . . 0.568 ' HE3' ' CG ' ' A' ' 7' ' ' LYS . 4.0 ptp -69.47 -22.79 63.6 Favored 'General case' 0 C--O 1.238 0.485 0 O-C-N 125.076 1.485 . . . . 0.0 109.377 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 31.3 mt-30 -81.42 -24.7 36.73 Favored 'General case' 0 C--O 1.241 0.636 0 O-C-N 125.039 1.462 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.19 -37.98 27.79 Favored 'General case' 0 C--O 1.239 0.503 0 O-C-N 125.019 1.449 . . . . 0.0 109.263 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 71.0 mt -77.45 -26.02 51.1 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 125.025 1.453 . . . . 0.0 109.353 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 12' ' ' LYS . . . . . 0.546 ' HZ2' ' HZ2' ' A' ' 7' ' ' LYS . 2.4 mmtp -77.51 -37.22 51.49 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 124.996 1.435 . . . . 0.0 109.272 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 13' ' ' LEU . . . . . 0.51 ' HA ' ' CD2' ' B' ' 16' ' ' TYR . 0.7 OUTLIER -70.17 -43.64 70.41 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.003 1.44 . . . . 0.0 109.274 -179.953 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.41 -34.57 78.03 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 124.963 1.415 . . . . 0.0 109.337 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.8 t-20 -60.35 -49.56 77.1 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 125.054 1.472 . . . . 0.0 109.297 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 16' ' ' TYR . . . . . 0.51 ' CD2' ' HA ' ' B' ' 13' ' ' LEU . 2.7 m-85 -56.19 -43.32 78.34 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 125.001 1.438 . . . . 0.0 109.293 -179.785 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.08 -42.16 89.74 Favored 'General case' 0 C--O 1.241 0.643 0 O-C-N 125.031 1.457 . . . . 0.0 109.226 -179.51 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 18' ' ' LEU . . . . . 0.421 HD11 ' HB2' ' A' ' 18' ' ' LEU . 83.7 mt -66.05 -37.42 85.8 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.961 1.413 . . . . 0.0 109.339 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -68.21 -52.77 30.49 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.998 1.436 . . . . 0.0 109.27 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 12.6 m-20 -60.96 -32.88 72.41 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.016 1.447 . . . . 0.0 109.285 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 47.9 tt0 -77.5 -31.52 53.63 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.995 1.434 . . . . 0.0 109.23 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.1 t -79.12 -37.29 19.19 Favored 'Isoleucine or valine' 0 C--O 1.24 0.587 0 O-C-N 124.973 1.421 . . . . 0.0 109.318 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.95 -21.1 63.29 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.001 1.438 . . . . 0.0 109.326 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 36.8 mtt85 -90.35 -30.53 17.38 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.977 1.423 . . . . 0.0 109.292 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 25' ' ' LEU . . . . . 0.506 HD12 ' HZ3' ' A' ' 26' ' ' LYS . 62.3 mt -82.24 -38.61 24.23 Favored 'General case' 0 C--O 1.241 0.607 0 O-C-N 124.925 1.39 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 26' ' ' LYS . . . . . 0.494 ' HA ' ' H ' ' B' ' 30' ' ' GLY . 1.9 mmpt? -59.28 -21.89 60.35 Favored 'General case' 0 C--O 1.241 0.637 0 O-C-N 124.976 1.423 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.43 -9.61 59.36 Favored 'General case' 0 C--O 1.239 0.522 0 O-C-N 124.952 1.407 . . . . 0.0 109.334 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 28' ' ' LEU . . . . . 0.454 HD23 HG11 ' A' ' 29' ' ' VAL . 0.2 OUTLIER -111.93 -36.34 5.43 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 125.03 1.456 . . . . 0.0 109.282 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 29' ' ' VAL . . . . . 0.539 ' HB ' ' CD2' ' A' ' 25' ' ' LEU . 6.5 t -109.37 -58.79 3.56 Favored 'Isoleucine or valine' 0 C--O 1.241 0.626 0 O-C-N 125.03 1.456 . . . . 0.0 109.378 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.494 ' H ' ' HA ' ' B' ' 26' ' ' LYS . . . . . . . . 0 C--N 1.345 1.054 0 N-CA-C 109.307 -1.517 . . . . 0.0 109.307 179.941 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 1' ' ' MET . . . . . 0.476 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 3.4 ttp . . . . . 0 C--O 1.239 0.546 0 CA-C-O 118.407 -0.806 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -52.01 -35.99 48.52 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 124.943 1.402 . . . . 0.0 109.342 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.21 -14.31 33.69 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 124.962 1.414 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . 0.476 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 0.9 OUTLIER -77.33 -46.35 28.33 Favored 'Isoleucine or valine' 0 C--O 1.24 0.597 0 O-C-N 124.924 1.39 . . . . 0.0 109.284 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.15 -34.6 63.92 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 124.989 1.43 . . . . 0.0 109.239 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.45 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 11.0 mmmm -86.25 -31.15 21.82 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 124.979 1.425 . . . . 0.0 109.311 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.8 tppp? -52.88 -52.55 57.07 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.024 1.453 . . . . 0.0 109.223 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' MET . . . . . 0.485 ' O ' ' HB3' ' A' ' 12' ' ' LYS . 5.3 ptt? -67.54 -27.96 67.4 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.014 1.446 . . . . 0.0 109.385 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.45 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 19.5 mt-30 -75.66 -25.75 57.06 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.013 1.445 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.444 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.7 OUTLIER -81.12 -41.77 21.97 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 125.101 1.5 . . . . 0.0 109.279 -179.965 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 92.6 mt -78.27 -25.19 46.65 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.063 1.477 . . . . 0.0 109.299 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.529 ' HD3' ' CE2' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -76.1 -32.1 59.03 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 124.996 1.435 . . . . 0.0 109.302 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -76.79 -43.18 37.82 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.05 1.469 . . . . 0.0 109.313 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.39 -30.89 71.36 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.013 1.446 . . . . 0.0 109.324 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 8.1 t-20 -62.11 -49.84 74.31 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 125.021 1.451 . . . . 0.0 109.319 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . 0.529 ' CE2' ' HD3' ' A' ' 12' ' ' LYS . 9.1 m-30 -60.54 -37.12 80.19 Favored 'General case' 0 C--O 1.241 0.616 0 O-C-N 125.007 1.442 . . . . 0.0 109.232 -179.77 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.35 -34.03 70.11 Favored 'General case' 0 C--O 1.24 0.591 0 O-C-N 124.921 1.388 . . . . 0.0 109.331 -179.566 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 29.7 mt -77.15 -45.54 26.42 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 124.989 1.431 . . . . 0.0 109.33 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -63.85 -37.4 87.24 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.003 1.44 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 23.4 m-20 -68.79 -28.4 66.73 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.023 1.452 . . . . 0.0 109.226 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -83.4 -39.05 21.14 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 125.041 1.463 . . . . 0.0 109.286 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.416 ' CG2' HG21 ' B' ' 22' ' ' VAL . 40.9 t -76.43 -39.49 33.75 Favored 'Isoleucine or valine' 0 C--O 1.24 0.581 0 O-C-N 125.005 1.441 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.63 -23.17 66.13 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 124.958 1.411 . . . . 0.0 109.288 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 25.9 mtt-85 -89.95 -28.13 19.35 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 125.025 1.453 . . . . 0.0 109.255 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.401 HD11 ' HB3' ' B' ' 25' ' ' LEU . 71.2 mt -84.91 -36.74 21.27 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.96 1.413 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.56 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.4 -27.16 64.02 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.996 1.435 . . . . 0.0 109.254 -179.944 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -79.57 -11.7 59.87 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.96 1.413 . . . . 0.0 109.317 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.551 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -107.53 -34.56 7.0 Favored 'General case' 0 C--O 1.241 0.633 0 O-C-N 125.025 1.453 . . . . 0.0 109.272 -179.955 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.536 HG11 ' CD2' ' B' ' 28' ' ' LEU . 6.2 t -110.22 -63.31 1.93 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 124.926 1.391 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -53.25 -8.54 0.75 Allowed Glycine 0 CA--C 1.531 1.055 0 N-CA-C 109.24 -1.544 . . . . 0.0 109.24 -179.928 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.527 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.3 tt0 -58.71 156.38 11.11 Favored 'General case' 0 C--O 1.238 0.482 0 O-C-N 125.022 1.072 . . . . 0.0 109.235 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.4 0 O-C-N 125.012 1.445 . . . . 0.0 109.344 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 1' ' ' MET . . . . . 0.577 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--O 1.24 0.559 0 CA-C-O 118.417 -0.801 . . . . 0.0 109.308 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 2' ' ' ASP . . . . . 0.475 ' HA ' ' CD ' ' B' ' 5' ' ' LYS . 0.4 OUTLIER -46.88 -26.7 1.04 Allowed 'General case' 0 C--O 1.239 0.537 0 O-C-N 125.002 1.439 . . . . 0.0 109.309 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -102.27 -19.95 14.84 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 124.969 1.418 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 4' ' ' ILE . . . . . 0.577 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.8 OUTLIER -73.46 -43.13 56.15 Favored 'Isoleucine or valine' 0 C--O 1.24 0.557 0 O-C-N 125.011 1.444 . . . . 0.0 109.321 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . 0.475 ' CD ' ' HA ' ' B' ' 2' ' ' ASP . 0.0 OUTLIER -60.62 -31.79 70.95 Favored 'General case' 0 C--O 1.241 0.612 0 O-C-N 125.03 1.456 . . . . 0.0 109.279 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 6' ' ' LYS . . . . . 0.414 ' O ' ' CG ' ' B' ' 10' ' ' MET . 22.4 mttt -89.69 -27.04 20.37 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.031 1.457 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 7' ' ' LYS . . . . . 0.456 ' HZ3' HD12 ' B' ' 11' ' ' LEU . 7.7 tptt -55.21 -50.92 68.17 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 124.956 1.41 . . . . 0.0 109.295 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 8' ' ' MET . . . . . 0.427 ' O ' ' HB3' ' B' ' 12' ' ' LYS . 0.0 OUTLIER -64.51 -26.08 68.27 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.074 1.484 . . . . 0.0 109.224 -179.883 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 58.6 mt-30 -80.14 -23.55 41.05 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 125.027 1.454 . . . . 0.0 109.266 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 10' ' ' MET . . . . . 0.414 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.4 OUTLIER -81.0 -41.88 22.04 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.965 1.416 . . . . 0.0 109.294 -179.976 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.456 HD12 ' HZ3' ' B' ' 7' ' ' LYS . 5.7 mt -78.3 -24.63 46.61 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 125.016 1.447 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 12' ' ' LYS . . . . . 0.533 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.1 OUTLIER -75.79 -33.21 60.13 Favored 'General case' 0 C--O 1.241 0.62 0 O-C-N 124.98 1.425 . . . . 0.0 109.245 -179.952 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 13' ' ' LEU . . . . . 0.428 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.1 OUTLIER -76.05 -44.22 40.12 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 124.998 1.436 . . . . 0.0 109.336 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -63.7 -33.13 74.96 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.019 1.449 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 4.8 t-20 -60.99 -49.9 75.58 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.94 1.4 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 16' ' ' TYR . . . . . 0.533 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 8.3 m-30 -59.94 -37.14 78.66 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.008 1.442 . . . . 0.0 109.328 -179.85 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.59 -39.99 70.19 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.947 1.405 . . . . 0.0 109.327 -179.598 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 77.8 mt -67.67 -38.37 83.67 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 125.024 1.452 . . . . 0.0 109.26 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 2.7 tm-20 -66.12 -53.08 42.35 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.06 1.475 . . . . 0.0 109.334 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 25.9 m-20 -61.66 -29.87 70.35 Favored 'General case' 0 C--O 1.239 0.505 0 O-C-N 125.015 1.447 . . . . 0.0 109.343 179.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 37.3 tt0 -80.0 -32.41 39.7 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.029 1.456 . . . . 0.0 109.232 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 22' ' ' VAL . . . . . 0.416 HG21 ' CG2' ' A' ' 22' ' ' VAL . 2.0 t -77.54 -38.7 26.42 Favored 'Isoleucine or valine' 0 C--O 1.24 0.58 0 O-C-N 125.014 1.446 . . . . 0.0 109.278 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.25 -21.37 63.92 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.965 1.416 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 -89.6 -26.85 20.57 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 125.026 1.454 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 25' ' ' LEU . . . . . 0.516 HD12 ' HZ3' ' A' ' 26' ' ' LYS . 39.7 mt -85.46 -39.33 17.63 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.957 1.411 . . . . 0.0 109.27 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 2.5 mmpt? -62.02 -26.61 68.34 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 124.984 1.428 . . . . 0.0 109.299 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 1.5 ttmm -80.52 -11.05 59.72 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.918 1.386 . . . . 0.0 109.333 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 28' ' ' LEU . . . . . 0.536 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -107.28 -34.29 7.15 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.996 1.435 . . . . 0.0 109.279 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 29' ' ' VAL . . . . . 0.551 HG11 ' CD2' ' A' ' 28' ' ' LEU . 7.7 t -109.82 -64.3 1.71 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.573 0 O-C-N 124.978 1.424 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.346 1.101 0 N-CA-C 109.324 -1.51 . . . . 0.0 109.324 179.997 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 1' ' ' MET . . . . . 0.516 ' HE3' ' CG ' ' A' ' 5' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--O 1.239 0.523 0 CA-C-O 118.399 -0.81 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -51.95 -40.06 60.23 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.078 1.486 . . . . 0.0 109.291 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -86.14 -15.58 40.62 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.989 1.43 . . . . 0.0 109.304 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . 0.56 ' CG2' HG23 ' B' ' 4' ' ' ILE . 1.0 OUTLIER -77.56 -45.73 28.47 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 125.029 1.456 . . . . 0.0 109.268 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.516 ' CG ' ' HE3' ' A' ' 1' ' ' MET . 0.2 OUTLIER -52.75 -35.54 56.33 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.011 1.445 . . . . 0.0 109.263 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.475 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 2.6 mtpp -84.93 -31.86 23.4 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.03 1.456 . . . . 0.0 109.296 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -51.58 -50.16 60.68 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.983 1.427 . . . . 0.0 109.346 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' MET . . . . . 0.495 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 6.1 ptt? -70.21 -26.33 63.82 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.99 1.431 . . . . 0.0 109.287 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.475 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 13.0 mt-30 -75.46 -27.22 58.8 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.98 1.425 . . . . 0.0 109.313 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.417 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.2 OUTLIER -81.77 -41.68 20.82 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.035 1.459 . . . . 0.0 109.241 -179.94 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.432 ' CD1' ' HB2' ' B' ' 12' ' ' LYS . 86.0 mt -77.62 -25.61 49.92 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 124.963 1.415 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.548 ' HD3' ' CE2' ' A' ' 16' ' ' TYR . 5.3 tmmm? -76.94 -32.31 57.25 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.993 1.433 . . . . 0.0 109.307 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -80.1 -43.84 21.03 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.977 1.423 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -62.36 -31.87 72.58 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.952 1.407 . . . . 0.0 109.292 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 7.1 t-20 -63.32 -50.83 68.49 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 125.061 1.475 . . . . 0.0 109.37 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . 0.548 ' CE2' ' HD3' ' A' ' 12' ' ' LYS . 4.4 m-30 -62.01 -37.66 85.7 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.97 1.419 . . . . 0.0 109.289 -179.822 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -67.59 -33.23 74.59 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.06 1.475 . . . . 0.0 109.264 -179.513 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 22.3 mt -76.63 -45.98 27.81 Favored 'General case' 0 C--O 1.241 0.619 0 O-C-N 124.956 1.41 . . . . 0.0 109.289 -179.934 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . 0.426 ' O ' ' HB1' ' A' ' 23' ' ' ALA . 0.2 OUTLIER -68.93 -31.81 70.96 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.953 1.408 . . . . 0.0 109.271 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 32.0 m-20 -71.03 -33.3 70.19 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.99 1.431 . . . . 0.0 109.292 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.411 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 3.6 tt0 -81.92 -44.45 16.76 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.981 1.426 . . . . 0.0 109.341 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.438 ' O ' ' HB2' ' A' ' 26' ' ' LYS . 6.2 t -65.52 -32.63 59.04 Favored 'Isoleucine or valine' 0 C--O 1.239 0.531 0 O-C-N 124.986 1.429 . . . . 0.0 109.335 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . 0.426 ' HB1' ' O ' ' A' ' 19' ' ' GLU . . . -58.69 -20.43 48.47 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 125.063 1.477 . . . . 0.0 109.311 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 1.7 mtp180 -91.64 -40.54 11.25 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.0 1.437 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.468 ' O ' ' N ' ' A' ' 29' ' ' VAL . 6.7 mp -73.1 -39.27 65.95 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 125.055 1.472 . . . . 0.0 109.284 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.634 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.54 -29.92 66.7 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.998 1.436 . . . . 0.0 109.284 -179.954 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.19 -13.77 56.62 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.96 1.412 . . . . 0.0 109.213 -179.921 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.544 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.4 OUTLIER -103.92 -30.88 10.04 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 124.962 1.414 . . . . 0.0 109.31 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.541 ' C ' ' H ' ' A' ' 31' ' ' GLU . 8.4 t -112.07 -58.82 3.45 Favored 'Isoleucine or valine' 0 C--O 1.239 0.516 0 O-C-N 124.965 1.416 . . . . 0.0 109.236 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -62.8 1.16 1.84 Allowed Glycine 0 C--N 1.345 1.058 0 N-CA-C 109.29 -1.524 . . . . 0.0 109.29 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.541 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.4 pt-20 -43.67 146.69 0.51 Allowed 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.979 1.046 . . . . 0.0 109.265 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.428 HH11 ' HD2' ' A' ' 32' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.346 0.431 0 O-C-N 125.092 1.495 . . . . 0.0 109.349 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 1' ' ' MET . . . . . 0.49 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.556 0 CA-C-O 118.425 -0.798 . . . . 0.0 109.289 . . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -50.86 -36.04 35.75 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.029 1.456 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.96 -16.84 29.07 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.985 1.428 . . . . 0.0 109.266 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 4' ' ' ILE . . . . . 0.56 HG23 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -74.99 -46.88 38.93 Favored 'Isoleucine or valine' 0 C--O 1.239 0.538 0 O-C-N 124.98 1.425 . . . . 0.0 109.305 179.965 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.6 -33.79 60.96 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 125.049 1.468 . . . . 0.0 109.327 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 6' ' ' LYS . . . . . 0.42 ' O ' ' CG ' ' B' ' 10' ' ' MET . 2.4 mttp -88.54 -27.58 21.33 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 125.004 1.44 . . . . 0.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.1 -49.78 70.86 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.083 1.489 . . . . 0.0 109.332 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 8' ' ' MET . . . . . 0.451 ' O ' ' CB ' ' B' ' 12' ' ' LYS . 16.3 ptm -66.91 -25.37 66.34 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.089 1.493 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 40.0 mt-30 -78.7 -24.06 45.2 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.09 1.494 . . . . 0.0 109.331 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 10' ' ' MET . . . . . 0.42 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 1.1 mtt -81.99 -42.63 19.1 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.976 1.422 . . . . 0.0 109.311 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 48.0 mt -77.62 -26.33 50.48 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.998 1.436 . . . . 0.0 109.288 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 12' ' ' LYS . . . . . 0.525 ' HG3' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -76.49 -33.53 58.65 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.968 1.418 . . . . 0.0 109.269 -179.966 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 13' ' ' LEU . . . . . 0.44 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -73.47 -45.36 54.64 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.926 1.391 . . . . 0.0 109.308 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -62.72 -33.69 75.63 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.974 1.421 . . . . 0.0 109.314 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -63.41 -47.75 80.69 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.98 1.425 . . . . 0.0 109.316 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 16' ' ' TYR . . . . . 0.525 ' CZ ' ' HG3' ' B' ' 12' ' ' LYS . 17.9 m-85 -57.84 -39.26 77.26 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.008 1.442 . . . . 0.0 109.256 -179.784 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -72.23 -41.4 66.89 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 124.979 1.424 . . . . 0.0 109.331 -179.533 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 70.6 mt -64.49 -37.95 89.32 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 124.966 1.416 . . . . 0.0 109.251 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -66.3 -51.52 56.54 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.941 1.4 . . . . 0.0 109.325 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 17.1 m-20 -62.09 -31.57 72.02 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.021 1.451 . . . . 0.0 109.308 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 20.2 tt0 -78.6 -32.78 47.73 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.994 1.434 . . . . 0.0 109.289 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.4 t -78.59 -37.26 20.8 Favored 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 124.996 1.435 . . . . 0.0 109.298 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.18 -15.5 63.61 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 124.99 1.431 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? -99.02 -33.56 10.77 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.009 1.443 . . . . 0.0 109.32 179.917 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 25' ' ' LEU . . . . . 0.495 HD12 ' HZ3' ' A' ' 26' ' ' LYS . 50.4 mt -78.3 -39.64 39.21 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.975 1.422 . . . . 0.0 109.338 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 26' ' ' LYS . . . . . 0.406 ' HE2' HD22 ' A' ' 25' ' ' LEU . 3.2 tppt? -65.6 -21.92 66.63 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.997 1.436 . . . . 0.0 109.314 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.44 -9.35 56.45 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.964 1.415 . . . . 0.0 109.285 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 28' ' ' LEU . . . . . 0.527 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -105.95 -36.59 6.93 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.008 1.443 . . . . 0.0 109.32 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 29' ' ' VAL . . . . . 0.544 HG11 ' CD2' ' A' ' 28' ' ' LEU . 6.0 t -105.33 -68.63 0.94 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.596 0 O-C-N 124.974 1.421 . . . . 0.0 109.278 -179.941 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.346 1.1 0 N-CA-C 109.366 -1.494 . . . . 0.0 109.366 179.996 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 1' ' ' MET . . . . . 0.459 ' O ' ' CE ' ' A' ' 5' ' ' LYS . 6.6 ttm . . . . . 0 C--O 1.24 0.556 0 CA-C-O 118.398 -0.81 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -54.56 -32.07 57.74 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.042 1.464 . . . . 0.0 109.257 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -93.17 -13.61 28.19 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.966 1.416 . . . . 0.0 109.297 -179.936 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . 0.538 ' CG2' HG23 ' B' ' 4' ' ' ILE . 0.5 OUTLIER -72.96 -47.7 47.45 Favored 'Isoleucine or valine' 0 C--O 1.24 0.573 0 O-C-N 125.049 1.468 . . . . 0.0 109.304 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.459 ' CE ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -58.67 -32.12 68.81 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.956 1.41 . . . . 0.0 109.312 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.473 ' O ' ' CG ' ' A' ' 10' ' ' MET . 0.0 OUTLIER -86.8 -32.1 20.51 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.975 1.422 . . . . 0.0 109.291 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -50.18 -44.81 53.0 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.023 1.452 . . . . 0.0 109.276 -179.933 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' MET . . . . . 0.523 ' HE1' HG21 ' B' ' 4' ' ' ILE . 15.5 ptp -74.07 -20.96 60.12 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.984 1.427 . . . . 0.0 109.315 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 20.4 mt-30 -77.29 -29.66 53.86 Favored 'General case' 0 C--O 1.239 0.518 0 O-C-N 125.012 1.445 . . . . 0.0 109.293 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.473 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -80.44 -35.45 34.97 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.988 1.43 . . . . 0.0 109.35 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 26.4 mt -76.39 -27.84 56.51 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.022 1.452 . . . . 0.0 109.254 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.634 ' CD ' ' HH ' ' A' ' 16' ' ' TYR . 3.9 mttt -77.15 -35.79 55.78 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.987 1.429 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.415 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -70.33 -41.73 72.85 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 124.918 1.386 . . . . 0.0 109.303 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -68.81 -30.31 68.84 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.041 1.463 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.3 t-20 -62.55 -49.86 73.64 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.993 1.433 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . 0.634 ' HH ' ' CD ' ' A' ' 12' ' ' LYS . 2.1 m-85 -63.78 -38.0 89.47 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.998 1.436 . . . . 0.0 109.34 -179.849 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.45 -33.65 76.19 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.049 1.468 . . . . 0.0 109.337 -179.564 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 21.1 mt -77.14 -49.62 14.81 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.987 1.429 . . . . 0.0 109.245 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -65.74 -26.39 67.71 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.04 1.462 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 28.7 m-20 -73.63 -30.1 62.76 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.953 1.408 . . . . 0.0 109.342 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.412 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 4.0 tt0 -84.8 -46.41 11.4 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 125.001 1.438 . . . . 0.0 109.282 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.538 ' CG2' ' CG2' ' B' ' 22' ' ' VAL . 56.8 t -62.42 -30.61 49.45 Favored 'Isoleucine or valine' 0 C--O 1.239 0.541 0 O-C-N 124.963 1.414 . . . . 0.0 109.33 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.8 -19.44 65.74 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.96 1.413 . . . . 0.0 109.374 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 4.5 mtt-85 -92.39 -41.62 10.23 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.043 1.464 . . . . 0.0 109.294 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.467 HD22 ' HG2' ' B' ' 26' ' ' LYS . 7.0 mp -72.19 -41.1 67.36 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.085 1.491 . . . . 0.0 109.24 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.52 ' HG3' ' CG1' ' A' ' 22' ' ' VAL . 19.2 mtpt -58.76 -33.18 69.99 Favored 'General case' 0 C--O 1.239 0.528 0 O-C-N 125.011 1.444 . . . . 0.0 109.315 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.7 -11.64 58.77 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.033 1.458 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -110.21 -32.94 6.81 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.968 1.418 . . . . 0.0 109.345 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.602 ' CG2' ' CG2' ' B' ' 29' ' ' VAL . 4.3 t -105.0 -67.35 1.1 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.581 0 O-C-N 125.057 1.473 . . . . 0.0 109.296 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -51.97 -11.87 1.09 Allowed Glycine 0 C--N 1.346 1.09 0 N-CA-C 109.317 -1.513 . . . . 0.0 109.317 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.48 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.8 OUTLIER -54.97 96.26 0.02 OUTLIER 'General case' 0 C--O 1.24 0.591 0 O-C-N 124.998 1.058 . . . . 0.0 109.256 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.385 0 O-C-N 124.889 1.368 . . . . 0.0 109.299 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 1' ' ' MET . . . . . 0.452 ' HE3' ' CE ' ' A' ' 1' ' ' MET . 4.3 ttm . . . . . 0 C--O 1.239 0.541 0 CA-C-O 118.36 -0.829 . . . . 0.0 109.358 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 55.5 m-20 -52.98 -40.83 64.05 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.045 1.466 . . . . 0.0 109.311 179.937 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -82.97 -18.08 41.22 Favored 'General case' 0 C--O 1.239 0.518 0 O-C-N 124.986 1.429 . . . . 0.0 109.3 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 4' ' ' ILE . . . . . 0.538 HG23 ' CG2' ' A' ' 4' ' ' ILE . 1.0 OUTLIER -73.1 -46.81 49.89 Favored 'Isoleucine or valine' 0 C--O 1.239 0.547 0 O-C-N 124.949 1.406 . . . . 0.0 109.295 180.0 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . 0.452 ' CD ' ' O ' ' B' ' 1' ' ' MET . 0.1 OUTLIER -53.47 -34.35 57.63 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.054 1.472 . . . . 0.0 109.318 -179.955 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 14.4 mttt -90.61 -26.37 19.69 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.975 1.422 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 7' ' ' LYS . . . . . 0.481 ' HZ1' HD12 ' B' ' 11' ' ' LEU . 17.5 tptp -56.49 -49.77 73.72 Favored 'General case' 0 C--O 1.239 0.511 0 O-C-N 124.989 1.43 . . . . 0.0 109.292 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 3.8 ptt? -66.33 -24.62 66.55 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.005 1.441 . . . . 0.0 109.305 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 33.0 mt-30 -78.1 -24.45 47.54 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.083 1.489 . . . . 0.0 109.261 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -81.05 -40.41 24.23 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.994 1.434 . . . . 0.0 109.352 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.49 ' CD1' ' HG3' ' A' ' 12' ' ' LYS . 62.6 mt -77.14 -25.34 51.93 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.939 1.399 . . . . 0.0 109.386 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 12' ' ' LYS . . . . . 0.547 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -77.69 -33.37 53.22 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 125.072 1.483 . . . . 0.0 109.316 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 13' ' ' LEU . . . . . 0.442 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.1 OUTLIER -74.24 -43.9 55.17 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.019 1.449 . . . . 0.0 109.348 179.909 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -61.64 -33.73 74.45 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 124.988 1.43 . . . . 0.0 109.293 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -63.74 -49.02 74.68 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.893 1.37 . . . . 0.0 109.262 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 16' ' ' TYR . . . . . 0.547 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 11.1 m-30 -59.17 -37.65 77.86 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.036 1.46 . . . . 0.0 109.289 -179.762 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -71.1 -39.44 72.1 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.025 1.453 . . . . 0.0 109.31 -179.54 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 71.9 mt -68.53 -38.93 81.28 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 125.081 1.488 . . . . 0.0 109.307 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.62 -50.9 55.78 Favored 'General case' 0 C--O 1.241 0.623 0 O-C-N 124.998 1.436 . . . . 0.0 109.287 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 26.0 m-20 -63.06 -30.82 71.9 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.005 1.44 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 62.8 tt0 -80.19 -31.84 38.7 Favored 'General case' 0 C--O 1.238 0.482 0 O-C-N 125.068 1.48 . . . . 0.0 109.287 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 22' ' ' VAL . . . . . 0.538 ' CG2' ' CG2' ' A' ' 22' ' ' VAL . 2.1 t -77.63 -38.4 25.65 Favored 'Isoleucine or valine' 0 C--O 1.24 0.588 0 O-C-N 125.058 1.474 . . . . 0.0 109.319 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -70.04 -20.75 63.24 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.968 1.418 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 2.1 mtt-85 -90.88 -27.56 18.71 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.012 1.445 . . . . 0.0 109.335 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 25' ' ' LEU . . . . . 0.457 ' CD1' HG11 ' A' ' 22' ' ' VAL . 37.8 mt -85.88 -37.25 19.33 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.029 1.456 . . . . 0.0 109.279 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 26' ' ' LYS . . . . . 0.467 ' HG2' HD22 ' A' ' 25' ' ' LEU . 2.5 mtpt -64.88 -25.61 67.97 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 125.035 1.459 . . . . 0.0 109.271 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 2.6 ttpt -78.96 -11.35 60.0 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.985 1.428 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 28' ' ' LEU . . . . . 0.489 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -108.74 -33.8 6.88 Favored 'General case' 0 C--O 1.239 0.501 0 O-C-N 124.938 1.399 . . . . 0.0 109.299 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 29' ' ' VAL . . . . . 0.602 ' CG2' ' CG2' ' A' ' 29' ' ' VAL . 3.5 t -107.53 -65.47 1.45 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.502 0 O-C-N 125.012 1.445 . . . . 0.0 109.268 -179.927 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.346 1.089 0 N-CA-C 109.295 -1.522 . . . . 0.0 109.295 179.987 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 1' ' ' MET . . . . . 0.509 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.3 OUTLIER . . . . . 0 C--O 1.24 0.555 0 CA-C-O 118.425 -0.798 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -50.39 -35.57 28.83 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.995 1.434 . . . . 0.0 109.248 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.09 -15.24 29.8 Favored 'General case' 0 C--O 1.241 0.641 0 O-C-N 125.006 1.441 . . . . 0.0 109.258 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . 0.513 ' CG2' HG23 ' B' ' 4' ' ' ILE . 0.9 OUTLIER -77.29 -46.33 28.47 Favored 'Isoleucine or valine' 0 C--O 1.24 0.574 0 O-C-N 124.966 1.416 . . . . 0.0 109.343 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.4 ' O ' ' HG3' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -54.64 -34.58 62.37 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.962 1.414 . . . . 0.0 109.295 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.451 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 2.7 mttp -87.04 -31.15 20.68 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 125.003 1.44 . . . . 0.0 109.305 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . 0.417 ' HZ3' HD12 ' A' ' 11' ' ' LEU . 4.9 tptt -51.72 -48.87 63.41 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.99 1.432 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 4.6 ptm -71.21 -24.6 62.24 Favored 'General case' 0 C--O 1.241 0.637 0 O-C-N 125.047 1.467 . . . . 0.0 109.306 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.451 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 21.6 mt-30 -74.04 -27.66 61.04 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.008 1.443 . . . . 0.0 109.296 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -79.26 -37.76 37.13 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 125.007 1.442 . . . . 0.0 109.251 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.433 HD11 ' CA ' ' B' ' 12' ' ' LYS . 44.5 mt -77.56 -27.03 51.39 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.081 1.488 . . . . 0.0 109.334 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.512 ' HG2' ' CD1' ' B' ' 11' ' ' LEU . 0.4 OUTLIER -76.07 -32.92 59.51 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 124.994 1.434 . . . . 0.0 109.272 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.416 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -72.01 -41.36 67.67 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 124.99 1.431 . . . . 0.0 109.338 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.39 -29.95 66.72 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.948 1.405 . . . . 0.0 109.295 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -64.06 -49.49 72.14 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.966 1.416 . . . . 0.0 109.285 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.3 m-85 -60.67 -36.33 78.46 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.962 1.414 . . . . 0.0 109.262 -179.752 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.94 -33.74 68.46 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.038 1.461 . . . . 0.0 109.269 -179.536 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 31.8 mt -77.01 -42.71 37.5 Favored 'General case' 0 C--O 1.241 0.621 0 O-C-N 124.988 1.43 . . . . 0.0 109.228 -179.931 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.76 -37.32 87.2 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.075 1.484 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 21.3 m-20 -66.87 -28.42 68.32 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.047 1.467 . . . . 0.0 109.344 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -84.09 -37.51 21.93 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.998 1.436 . . . . 0.0 109.325 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.416 ' O ' ' HB2' ' A' ' 26' ' ' LYS . 41.3 t -76.55 -40.18 33.55 Favored 'Isoleucine or valine' 0 C--O 1.239 0.534 0 O-C-N 125.039 1.462 . . . . 0.0 109.25 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.71 -20.24 65.93 Favored 'General case' 0 C--O 1.239 0.524 0 O-C-N 125.004 1.44 . . . . 0.0 109.283 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 6.0 mtt180 -93.2 -29.66 15.6 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.034 1.459 . . . . 0.0 109.277 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 68.2 mt -83.25 -37.0 24.11 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 124.986 1.429 . . . . 0.0 109.311 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.593 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -57.58 -26.74 61.91 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.056 1.473 . . . . 0.0 109.31 179.958 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.06 -14.08 58.81 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 125.062 1.476 . . . . 0.0 109.256 -179.919 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.569 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -103.54 -35.47 8.3 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 125.064 1.478 . . . . 0.0 109.31 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.572 ' C ' ' H ' ' A' ' 31' ' ' GLU . 9.5 t -108.87 -62.98 1.98 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.573 0 O-C-N 125.045 1.465 . . . . 0.0 109.336 179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -57.7 -2.71 0.85 Allowed Glycine 0 C--N 1.345 1.076 0 N-CA-C 109.242 -1.543 . . . . 0.0 109.242 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.572 ' H ' ' C ' ' A' ' 29' ' ' VAL . 6.5 pt-20 -42.66 137.83 2.08 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 125.021 1.071 . . . . 0.0 109.325 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.492 ' HD3' ' H ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.374 0 O-C-N 124.979 1.424 . . . . 0.0 109.332 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 1' ' ' MET . . . . . 0.456 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.565 0 CA-C-O 118.375 -0.821 . . . . 0.0 109.338 . . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 66.2 m-20 -52.09 -42.42 63.22 Favored 'General case' 0 C--O 1.239 0.527 0 O-C-N 125.01 1.444 . . . . 0.0 109.323 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -83.21 -16.81 45.05 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.007 1.442 . . . . 0.0 109.284 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 4' ' ' ILE . . . . . 0.513 HG23 ' CG2' ' A' ' 4' ' ' ILE . 1.0 OUTLIER -75.83 -46.02 36.42 Favored 'Isoleucine or valine' 0 C--O 1.241 0.61 0 O-C-N 125.004 1.44 . . . . 0.0 109.219 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . 0.419 ' CD ' ' O ' ' B' ' 1' ' ' MET . 0.2 OUTLIER -53.52 -34.7 59.11 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.067 1.48 . . . . 0.0 109.219 -179.908 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 2.2 mtmm -88.91 -25.72 21.95 Favored 'General case' 0 C--O 1.239 0.514 0 O-C-N 125.015 1.447 . . . . 0.0 109.267 -179.889 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 11.2 tptm -56.85 -52.18 66.12 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.981 1.426 . . . . 0.0 109.249 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 13.4 ptm -64.52 -24.19 67.53 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.009 1.443 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 33.6 mt-30 -79.13 -24.04 43.61 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.039 1.462 . . . . 0.0 109.242 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.87 -39.18 26.87 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.968 1.418 . . . . 0.0 109.319 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.512 ' CD1' ' HG2' ' A' ' 12' ' ' LYS . 44.6 mt -77.66 -26.26 50.22 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.985 1.428 . . . . 0.0 109.241 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 12' ' ' LYS . . . . . 0.563 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -79.33 -33.17 43.32 Favored 'General case' 0 C--O 1.238 0.499 0 O-C-N 124.975 1.422 . . . . 0.0 109.262 -179.928 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 13' ' ' LEU . . . . . 0.446 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.1 OUTLIER -74.62 -44.04 52.5 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 125.0 1.437 . . . . 0.0 109.302 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -62.48 -34.02 76.01 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.035 1.459 . . . . 0.0 109.31 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -62.08 -49.32 76.43 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 125.042 1.463 . . . . 0.0 109.36 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 16' ' ' TYR . . . . . 0.563 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 11.5 m-85 -59.59 -39.65 84.84 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.065 1.478 . . . . 0.0 109.326 -179.783 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.96 -40.78 83.13 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.949 1.406 . . . . 0.0 109.297 -179.529 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 81.9 mt -67.26 -38.55 85.31 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.921 1.388 . . . . 0.0 109.257 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -66.18 -52.05 51.88 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.987 1.429 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 11.9 m-20 -61.87 -32.35 72.71 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.021 1.451 . . . . 0.0 109.308 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -78.2 -31.27 49.36 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.07 1.481 . . . . 0.0 109.291 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.0 t -78.55 -36.92 20.53 Favored 'Isoleucine or valine' 0 C--O 1.239 0.521 0 O-C-N 125.007 1.442 . . . . 0.0 109.277 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.25 -20.29 64.79 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.914 1.384 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 52.5 mtt180 -91.43 -30.9 16.23 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 125.001 1.438 . . . . 0.0 109.28 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 25' ' ' LEU . . . . . 0.54 HD12 ' HZ3' ' A' ' 26' ' ' LYS . 49.2 mt -80.99 -39.85 25.25 Favored 'General case' 0 C--O 1.239 0.528 0 O-C-N 124.992 1.432 . . . . 0.0 109.264 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 3.5 mmpt? -61.66 -27.99 69.07 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.043 1.465 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 1.7 ttmt -79.76 -14.47 58.69 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 124.994 1.434 . . . . 0.0 109.328 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 28' ' ' LEU . . . . . 0.551 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -102.76 -34.64 8.95 Favored 'General case' 0 C--O 1.239 0.508 0 O-C-N 125.067 1.479 . . . . 0.0 109.293 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 29' ' ' VAL . . . . . 0.569 HG11 ' CD2' ' A' ' 28' ' ' LEU . 10.9 t -109.69 -62.97 2.0 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.536 0 O-C-N 125.067 1.479 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.044 0 N-CA-C 109.338 -1.505 . . . . 0.0 109.338 179.986 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 1' ' ' MET . . . . . 0.508 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.7 OUTLIER . . . . . 0 C--O 1.239 0.52 0 CA-C-O 118.414 -0.803 . . . . 0.0 109.325 . . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -52.83 -61.0 2.57 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.041 1.463 . . . . 0.0 109.33 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -68.45 -15.36 63.52 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.994 1.434 . . . . 0.0 109.266 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . 0.508 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -75.31 -47.34 35.59 Favored 'Isoleucine or valine' 0 C--O 1.24 0.592 0 O-C-N 124.917 1.386 . . . . 0.0 109.295 -180.0 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.499 ' CD ' ' O ' ' A' ' 1' ' ' MET . 0.4 OUTLIER -53.11 -34.95 58.93 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.975 1.422 . . . . 0.0 109.296 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.485 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 12.0 mtpt -88.48 -32.11 18.41 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.058 1.474 . . . . 0.0 109.323 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 14.5 tptm -50.78 -47.98 59.54 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.021 1.451 . . . . 0.0 109.323 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 9.8 ptm -72.13 -23.61 61.33 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.963 1.415 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.485 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 15.4 mt-30 -75.84 -29.02 58.47 Favored 'General case' 0 C--O 1.241 0.611 0 O-C-N 124.961 1.413 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.409 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.1 OUTLIER -79.21 -37.7 37.52 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.99 1.431 . . . . 0.0 109.325 179.951 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.688 ' CD2' ' HZ3' ' B' ' 12' ' ' LYS . 17.0 mt -77.28 -27.79 53.23 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.998 1.436 . . . . 0.0 109.357 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.497 ' CG ' ' OH ' ' A' ' 16' ' ' TYR . 0.5 OUTLIER -78.67 -33.11 47.32 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.997 1.436 . . . . 0.0 109.346 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . 0.409 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -75.52 -43.17 50.27 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.988 1.43 . . . . 0.0 109.256 179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.64 -32.25 73.83 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.957 1.411 . . . . 0.0 109.326 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -62.06 -50.3 72.52 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 124.988 1.43 . . . . 0.0 109.262 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . 0.497 ' OH ' ' CG ' ' A' ' 12' ' ' LYS . 7.2 m-85 -61.31 -38.65 87.62 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.035 1.459 . . . . 0.0 109.371 -179.802 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.88 -32.55 73.88 Favored 'General case' 0 C--O 1.239 0.521 0 O-C-N 124.972 1.42 . . . . 0.0 109.364 -179.598 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 20.9 mt -76.61 -50.15 14.52 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.02 1.45 . . . . 0.0 109.306 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.72 -24.43 66.97 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.884 1.365 . . . . 0.0 109.247 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 29.3 m-20 -75.53 -29.23 59.39 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.943 1.402 . . . . 0.0 109.341 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.42 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 0.1 OUTLIER -83.25 -46.34 12.78 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.981 1.426 . . . . 0.0 109.261 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.496 ' CG1' ' HD2' ' A' ' 26' ' ' LYS . 82.2 t -61.4 -31.88 51.69 Favored 'Isoleucine or valine' 0 C--O 1.24 0.601 0 O-C-N 125.004 1.44 . . . . 0.0 109.338 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -59.73 -21.06 60.15 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.978 1.424 . . . . 0.0 109.329 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.7 mtm180 -93.4 -40.53 10.32 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.113 1.508 . . . . 0.0 109.32 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . 0.527 ' CB ' HG22 ' B' ' 29' ' ' VAL . 6.9 mp -69.84 -41.91 74.28 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.967 1.417 . . . . 0.0 109.355 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.86 ' HZ3' ' N ' ' A' ' 26' ' ' LYS . 0.4 OUTLIER -60.86 -22.87 64.69 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.971 1.419 . . . . 0.0 109.309 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . 0.488 ' HB3' ' HZ3' ' A' ' 27' ' ' LYS . 0.3 OUTLIER -82.27 -15.22 53.78 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.967 1.417 . . . . 0.0 109.363 179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.541 HD23 HG11 ' B' ' 29' ' ' VAL . 0.4 OUTLIER -108.37 -33.05 7.2 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.081 1.488 . . . . 0.0 109.31 179.96 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.571 HG11 ' CD2' ' B' ' 28' ' ' LEU . 6.2 t -102.57 -64.41 1.55 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 125.007 1.442 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . 0.452 ' HA3' ' HG3' ' A' ' 26' ' ' LYS . . . -61.2 -2.31 2.81 Favored Glycine 0 C--N 1.345 1.074 0 N-CA-C 109.233 -1.547 . . . . 0.0 109.233 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.501 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.9 pt-20 -43.01 153.64 0.08 Allowed 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.008 1.063 . . . . 0.0 109.248 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.449 0 O-C-N 124.962 1.414 . . . . 0.0 109.304 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 1' ' ' MET . . . . . 0.5 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 3.4 ttm . . . . . 0 C--O 1.24 0.557 0 CA-C-O 118.412 -0.804 . . . . 0.0 109.307 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -50.55 -34.46 25.66 Favored 'General case' 0 C--O 1.241 0.628 0 O-C-N 124.988 1.43 . . . . 0.0 109.258 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -92.29 -18.88 22.77 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.94 1.4 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 4' ' ' ILE . . . . . 0.5 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.8 OUTLIER -73.25 -47.11 48.08 Favored 'Isoleucine or valine' 0 C--O 1.239 0.535 0 O-C-N 124.914 1.383 . . . . 0.0 109.248 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . 0.411 ' H ' ' HG2' ' B' ' 5' ' ' LYS . 0.3 OUTLIER -56.58 -32.55 65.33 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.064 1.477 . . . . 0.0 109.298 -179.951 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 6' ' ' LYS . . . . . 0.441 ' O ' ' CG ' ' B' ' 10' ' ' MET . 0.8 OUTLIER -88.92 -28.36 20.34 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 125.042 1.464 . . . . 0.0 109.322 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 7' ' ' LYS . . . . . 0.482 ' HZ3' HD22 ' B' ' 11' ' ' LEU . 33.7 tptt -54.37 -50.21 68.03 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.999 1.437 . . . . 0.0 109.305 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 4.0 ptm -66.36 -26.21 67.16 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 125.103 1.502 . . . . 0.0 109.329 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 56.3 mt-30 -81.11 -24.37 37.74 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 124.961 1.413 . . . . 0.0 109.278 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 10' ' ' MET . . . . . 0.441 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.0 OUTLIER -80.48 -39.47 27.97 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.918 1.386 . . . . 0.0 109.339 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.482 HD22 ' HZ3' ' B' ' 7' ' ' LYS . 81.5 mt -77.43 -26.72 51.84 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 125.058 1.474 . . . . 0.0 109.29 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 12' ' ' LYS . . . . . 0.688 ' HZ3' ' CD2' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -75.58 -33.39 60.6 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.994 1.434 . . . . 0.0 109.333 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 13' ' ' LEU . . . . . 0.44 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -73.51 -45.38 54.17 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.013 1.446 . . . . 0.0 109.321 179.946 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -64.76 -31.24 72.37 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.026 1.454 . . . . 0.0 109.335 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 5.3 t-20 -65.28 -49.12 70.78 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.035 1.459 . . . . 0.0 109.296 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 16' ' ' TYR . . . . . 0.523 ' CE1' ' HE3' ' B' ' 12' ' ' LYS . 4.4 m-85 -59.61 -34.88 73.33 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.055 1.472 . . . . 0.0 109.222 -179.72 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.43 -36.38 60.79 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.999 1.437 . . . . 0.0 109.277 -179.504 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 54.7 mt -71.68 -38.49 70.61 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.946 1.404 . . . . 0.0 109.33 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 4.4 tm-20 -68.55 -49.06 62.36 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.018 1.449 . . . . 0.0 109.335 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 14.2 m-20 -64.99 -30.54 71.53 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.079 1.487 . . . . 0.0 109.28 -179.951 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 3.1 tp10 -80.27 -33.54 37.72 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.993 1.433 . . . . 0.0 109.344 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.4 t -77.33 -38.06 26.3 Favored 'Isoleucine or valine' 0 C--O 1.239 0.539 0 O-C-N 125.018 1.449 . . . . 0.0 109.372 179.889 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.99 -23.54 63.17 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.997 1.436 . . . . 0.0 109.231 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 5.7 mtt85 -92.95 -25.44 18.02 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 124.984 1.427 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 25' ' ' LEU . . . . . 0.559 HD11 ' HZ1' ' A' ' 26' ' ' LYS . 39.7 mt -84.91 -39.23 18.45 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.01 1.444 . . . . 0.0 109.272 -179.927 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 26' ' ' LYS . . . . . 0.408 ' HE2' ' HA3' ' B' ' 30' ' ' GLY . 6.0 mtpt -59.78 -23.36 63.21 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 125.0 1.437 . . . . 0.0 109.289 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -78.2 -14.22 59.54 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.994 1.434 . . . . 0.0 109.277 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 28' ' ' LEU . . . . . 0.571 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.89 -33.13 8.05 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 125.014 1.446 . . . . 0.0 109.279 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 29' ' ' VAL . . . . . 0.541 HG11 HD23 ' A' ' 28' ' ' LEU . 4.6 t -105.1 -64.84 1.52 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.55 0 O-C-N 124.955 1.41 . . . . 0.0 109.316 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.408 ' HA3' ' HE2' ' B' ' 26' ' ' LYS . . . . . . . . 0 C--N 1.346 1.089 0 N-CA-C 109.267 -1.533 . . . . 0.0 109.267 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 1' ' ' MET . . . . . 0.489 ' CE ' ' HG3' ' B' ' 1' ' ' MET . 0.0 OUTLIER . . . . . 0 C--O 1.241 0.614 0 CA-C-O 118.395 -0.812 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.76 -34.72 40.76 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.966 1.416 . . . . 0.0 109.314 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.51 -15.79 30.09 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 125.034 1.459 . . . . 0.0 109.329 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . 0.519 ' CG2' HG23 ' B' ' 4' ' ' ILE . 0.8 OUTLIER -76.24 -46.62 32.91 Favored 'Isoleucine or valine' 0 C--O 1.239 0.512 0 O-C-N 125.036 1.46 . . . . 0.0 109.407 179.944 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.86 -34.62 59.91 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.032 1.458 . . . . 0.0 109.284 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.484 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 3.4 mtpt -86.3 -29.99 22.61 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.997 1.436 . . . . 0.0 109.263 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 3.4 tptm -54.64 -49.46 70.49 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.956 1.41 . . . . 0.0 109.291 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 6.1 ptt? -70.89 -28.73 64.76 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.983 1.427 . . . . 0.0 109.281 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.484 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 17.9 mt-30 -72.52 -24.23 61.12 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.932 1.395 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.432 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -76.81 -42.88 38.81 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.994 1.434 . . . . 0.0 109.291 -179.968 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.529 ' CD2' ' HD2' ' B' ' 12' ' ' LYS . 3.1 mt -77.94 -26.55 48.97 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.026 1.454 . . . . 0.0 109.33 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.6 mttt -68.7 -37.43 79.53 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.001 1.438 . . . . 0.0 109.265 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.8 -42.4 67.12 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.049 1.468 . . . . 0.0 109.331 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -66.12 -34.61 78.44 Favored 'General case' 0 C--O 1.238 0.48 0 O-C-N 125.003 1.44 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.4 t-20 -63.34 -50.31 70.49 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.037 1.461 . . . . 0.0 109.328 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 1.2 m-85 -64.09 -36.57 84.45 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.03 1.456 . . . . 0.0 109.353 -179.828 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.14 -32.81 72.42 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.011 1.444 . . . . 0.0 109.293 -179.558 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 20.9 mt -77.25 -47.97 18.73 Favored 'General case' 0 C--O 1.239 0.512 0 O-C-N 125.001 1.438 . . . . 0.0 109.253 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -56.8 -30.7 63.96 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.026 1.454 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 40.0 m-20 -71.64 -25.09 62.0 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 125.005 1.44 . . . . 0.0 109.327 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -84.92 -39.42 18.21 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 125.076 1.485 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.545 HG13 ' CG ' ' A' ' 26' ' ' LYS . 22.1 t -77.29 -46.93 27.64 Favored 'Isoleucine or valine' 0 C--O 1.239 0.532 0 O-C-N 125.024 1.452 . . . . 0.0 109.253 -179.935 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -56.76 -17.99 11.04 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.999 1.437 . . . . 0.0 109.296 -179.907 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 5.1 mtt-85 -101.2 -12.98 18.31 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.003 1.439 . . . . 0.0 109.236 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 36.5 mt -98.35 -38.43 9.24 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 124.984 1.428 . . . . 0.0 109.275 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.545 ' CG ' HG13 ' A' ' 22' ' ' VAL . 7.0 mmmm -58.83 -26.26 63.99 Favored 'General case' 0 C--O 1.241 0.62 0 O-C-N 124.982 1.426 . . . . 0.0 109.31 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.5 -12.41 60.01 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.982 1.426 . . . . 0.0 109.297 -179.93 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.59 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.7 OUTLIER -104.08 -36.61 7.65 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.99 1.431 . . . . 0.0 109.299 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.59 HG11 ' CD2' ' B' ' 28' ' ' LEU . 15.6 t -104.56 -63.28 1.84 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.587 0 O-C-N 124.936 1.398 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -57.01 -7.37 2.37 Favored Glycine 0 C--N 1.344 1.02 0 N-CA-C 109.31 -1.516 . . . . 0.0 109.31 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.488 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.1 tp10 -70.67 133.77 46.94 Favored 'General case' 0 C--O 1.238 0.467 0 O-C-N 124.991 1.054 . . . . 0.0 109.341 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . 0.406 ' H ' ' HG2' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.415 0 O-C-N 124.991 1.432 . . . . 0.0 109.356 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 1' ' ' MET . . . . . 0.489 ' HG3' ' CE ' ' A' ' 1' ' ' MET . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.588 0 CA-C-O 118.437 -0.792 . . . . 0.0 109.341 . . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.37 -35.42 38.61 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.932 1.395 . . . . 0.0 109.326 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.56 -16.28 29.08 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.982 1.426 . . . . 0.0 109.226 -179.915 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 4' ' ' ILE . . . . . 0.519 HG23 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -75.88 -46.23 35.66 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 124.952 1.408 . . . . 0.0 109.278 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.36 -33.37 58.94 Favored 'General case' 0 C--O 1.239 0.502 0 O-C-N 124.889 1.368 . . . . 0.0 109.326 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -88.93 -26.1 21.72 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.957 1.41 . . . . 0.0 109.354 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 12.0 tptm -58.32 -51.58 69.19 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.03 1.456 . . . . 0.0 109.312 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 8' ' ' MET . . . . . 0.403 ' O ' ' HB2' ' B' ' 12' ' ' LYS . 15.5 ptm -64.11 -24.33 67.65 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 124.926 1.391 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 38.5 mt-30 -81.06 -25.59 36.98 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 124.986 1.429 . . . . 0.0 109.323 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -76.28 -36.95 58.15 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 124.951 1.407 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 10.5 mt -78.04 -25.83 48.05 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.997 1.436 . . . . 0.0 109.382 179.922 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 12' ' ' LYS . . . . . 0.529 ' HD2' ' CD2' ' A' ' 11' ' ' LEU . 9.7 tptt -71.41 -39.95 70.79 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.078 1.486 . . . . 0.0 109.317 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 13' ' ' LEU . . . . . 0.402 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -72.56 -44.52 62.0 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.989 1.431 . . . . 0.0 109.347 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.73 -35.87 77.45 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.999 1.437 . . . . 0.0 109.366 179.911 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -65.4 -48.64 72.18 Favored 'General case' 0 C--O 1.241 0.606 0 O-C-N 125.008 1.442 . . . . 0.0 109.29 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 16' ' ' TYR . . . . . . . . . . . . . 5.1 m-30 -60.81 -37.27 81.4 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 124.962 1.414 . . . . 0.0 109.31 -179.808 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.89 -40.7 75.5 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.966 1.416 . . . . 0.0 109.296 -179.561 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 71.1 mt -66.92 -37.15 83.81 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 125.042 1.464 . . . . 0.0 109.3 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -68.07 -52.35 36.25 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.063 1.477 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 28.3 m-20 -61.32 -32.28 72.14 Favored 'General case' 0 C--O 1.241 0.618 0 O-C-N 124.993 1.433 . . . . 0.0 109.297 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -78.07 -31.8 50.42 Favored 'General case' 0 C--O 1.241 0.619 0 O-C-N 124.949 1.405 . . . . 0.0 109.261 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.86 -37.65 23.81 Favored 'Isoleucine or valine' 0 C--O 1.241 0.616 0 O-C-N 125.054 1.471 . . . . 0.0 109.277 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.72 -16.52 63.84 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.952 1.407 . . . . 0.0 109.277 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 11.9 mtt-85 -96.4 -33.42 11.91 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 124.972 1.42 . . . . 0.0 109.236 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 25' ' ' LEU . . . . . . . . . . . . . 47.1 mt -79.3 -38.03 36.31 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.108 1.505 . . . . 0.0 109.31 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 2.1 tppt? -64.06 -18.39 64.31 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.014 1.446 . . . . 0.0 109.323 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -85.31 -16.6 39.52 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.997 1.436 . . . . 0.0 109.31 -179.953 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 28' ' ' LEU . . . . . 0.59 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.6 OUTLIER -100.55 -35.21 9.6 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.978 1.424 . . . . 0.0 109.339 179.953 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 29' ' ' VAL . . . . . 0.59 HG11 ' CD2' ' A' ' 28' ' ' LEU . 18.5 t -106.23 -65.76 1.37 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.546 0 O-C-N 124.889 1.368 . . . . 0.0 109.296 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.063 0 N-CA-C 109.27 -1.532 . . . . 0.0 109.27 179.989 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 1' ' ' MET . . . . . 0.517 ' O ' ' CD ' ' A' ' 5' ' ' LYS . 4.2 ttp . . . . . 0 C--O 1.24 0.599 0 CA-C-O 118.349 -0.834 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' ASP . . . . . 0.482 ' HA ' ' CD ' ' A' ' 5' ' ' LYS . 4.5 m-20 -52.08 -38.05 55.92 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.061 1.476 . . . . 0.0 109.331 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -87.24 -14.92 39.69 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 125.004 1.44 . . . . 0.0 109.325 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' ILE . . . . . 0.548 HG23 ' CG2' ' B' ' 4' ' ' ILE . 0.9 OUTLIER -76.45 -46.95 31.15 Favored 'Isoleucine or valine' 0 C--O 1.239 0.504 0 O-C-N 125.018 1.449 . . . . 0.0 109.343 179.96 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' LYS . . . . . 0.517 ' CD ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -53.05 -34.79 58.05 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.024 1.453 . . . . 0.0 109.305 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' LYS . . . . . 0.45 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 6.6 mtpt -84.92 -31.85 23.42 Favored 'General case' 0 C--O 1.241 0.611 0 O-C-N 124.985 1.428 . . . . 0.0 109.348 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 18.6 tptp -52.02 -49.03 64.17 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 124.966 1.416 . . . . 0.0 109.285 -179.935 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' MET . . . . . 0.438 ' HE1' ' HZ3' ' B' ' 7' ' ' LYS . 19.2 ptm -70.27 -25.23 63.25 Favored 'General case' 0 C--O 1.239 0.524 0 O-C-N 124.951 1.407 . . . . 0.0 109.288 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' GLN . . . . . 0.45 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 15.2 mt-30 -74.67 -27.1 60.27 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.958 1.411 . . . . 0.0 109.332 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -78.12 -39.54 40.94 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.074 1.484 . . . . 0.0 109.397 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.415 HD11 ' CA ' ' B' ' 12' ' ' LYS . 87.4 mt -77.95 -25.83 48.47 Favored 'General case' 0 C--O 1.24 0.591 0 O-C-N 124.993 1.433 . . . . 0.0 109.341 179.891 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' LYS . . . . . 0.487 ' HG2' ' CZ ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -76.51 -33.14 58.63 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.964 1.415 . . . . 0.0 109.27 -179.943 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -73.68 -40.85 63.37 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.009 1.443 . . . . 0.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.43 -34.07 75.32 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.946 1.403 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.5 t-20 -64.76 -47.81 76.83 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.007 1.442 . . . . 0.0 109.263 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . 0.487 ' CZ ' ' HG2' ' A' ' 12' ' ' LYS . 20.3 m-30 -58.03 -36.34 72.58 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.009 1.443 . . . . 0.0 109.29 -179.737 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' HIS . . . . . 0.522 ' HA ' HD22 ' A' ' 20' ' ' ASN . 0.0 OUTLIER -72.17 -36.64 69.34 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.02 1.45 . . . . 0.0 109.288 -179.582 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' LEU . . . . . 0.423 HD11 ' CB ' ' B' ' 18' ' ' LEU . 85.4 mt -76.02 -23.77 55.2 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 125.043 1.464 . . . . 0.0 109.277 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 2.3 tp10 -80.59 -50.45 9.96 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.993 1.433 . . . . 0.0 109.254 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' ASN . . . . . 0.536 ' OD1' ' N ' ' A' ' 21' ' ' GLU . 31.0 p30 -70.7 -22.18 62.48 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.049 1.468 . . . . 0.0 109.362 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . 0.536 ' N ' ' OD1' ' A' ' 20' ' ' ASN . 38.7 tt0 -80.98 -37.56 29.09 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.927 1.392 . . . . 0.0 109.25 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' VAL . . . . . 0.555 ' CG2' ' CG2' ' B' ' 22' ' ' VAL . 3.8 t -79.49 -41.47 22.35 Favored 'Isoleucine or valine' 0 C--O 1.239 0.526 0 O-C-N 124.939 1.399 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -62.83 -18.89 63.5 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 124.966 1.416 . . . . 0.0 109.244 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -96.35 -12.69 24.02 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.047 1.467 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 39.0 mt -101.71 -35.31 9.13 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.028 1.455 . . . . 0.0 109.286 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' LYS . . . . . 0.472 ' CG ' ' O ' ' A' ' 22' ' ' VAL . 0.0 OUTLIER -60.01 -24.76 64.75 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.004 1.44 . . . . 0.0 109.3 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.5 -12.75 60.08 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.997 1.436 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' LEU . . . . . 0.524 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -104.38 -33.03 8.76 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.032 1.458 . . . . 0.0 109.351 179.99 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' VAL . . . . . 0.58 ' C ' ' H ' ' A' ' 31' ' ' GLU . 9.5 t -109.86 -60.48 2.85 Favored 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 125.004 1.44 . . . . 0.0 109.352 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -63.08 3.87 0.94 Allowed Glycine 0 C--N 1.346 1.129 0 N-CA-C 109.344 -1.502 . . . . 0.0 109.344 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' GLU . . . . . 0.58 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.9 OUTLIER -42.81 156.66 0.04 OUTLIER 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.935 1.021 . . . . 0.0 109.32 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.344 0.353 0 O-C-N 125.002 1.439 . . . . 0.0 109.325 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 1' ' ' MET . . . . . 0.463 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.1 OUTLIER . . . . . 0 C--O 1.239 0.551 0 CA-C-O 118.395 -0.812 . . . . 0.0 109.322 . . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.6 -35.9 43.48 Favored 'General case' 0 C--O 1.241 0.607 0 O-C-N 125.048 1.468 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.43 -17.09 29.44 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.973 1.42 . . . . 0.0 109.333 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 4' ' ' ILE . . . . . 0.548 ' CG2' HG23 ' A' ' 4' ' ' ILE . 0.8 OUTLIER -74.25 -46.79 43.4 Favored 'Isoleucine or valine' 0 C--O 1.239 0.541 0 O-C-N 124.97 1.419 . . . . 0.0 109.275 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.68 -32.55 63.37 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.964 1.415 . . . . 0.0 109.349 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 6' ' ' LYS . . . . . 0.425 ' HZ1' ' HG2' ' B' ' 6' ' ' LYS . 4.1 mttm -89.35 -29.87 18.81 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 125.012 1.445 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 7' ' ' LYS . . . . . 0.469 ' HZ1' HD12 ' B' ' 11' ' ' LEU . 13.8 tptp -56.23 -49.54 73.82 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 125.012 1.445 . . . . 0.0 109.346 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 8' ' ' MET . . . . . 0.407 ' CE ' HD11 ' A' ' 4' ' ' ILE . 0.3 OUTLIER -63.51 -25.54 68.3 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.967 1.417 . . . . 0.0 109.298 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 41.5 mt-30 -80.99 -24.09 38.26 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.99 1.431 . . . . 0.0 109.321 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.37 -40.54 26.36 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 125.014 1.446 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 11' ' ' LEU . . . . . 0.477 HD11 ' CA ' ' A' ' 12' ' ' LYS . 25.8 mt -77.65 -25.38 49.61 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 124.957 1.41 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 12' ' ' LYS . . . . . 0.527 ' HD3' ' CE2' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -78.11 -33.42 50.56 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.935 1.397 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 13' ' ' LEU . . . . . 0.447 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.33 -46.51 32.82 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.019 1.45 . . . . 0.0 109.261 -179.937 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -60.83 -28.87 69.13 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.031 1.457 . . . . 0.0 109.313 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.1 t-20 -66.28 -50.03 65.09 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.978 1.424 . . . . 0.0 109.324 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 16' ' ' TYR . . . . . 0.527 ' CE2' ' HD3' ' B' ' 12' ' ' LYS . 9.6 m-30 -58.76 -37.8 77.06 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.976 1.422 . . . . 0.0 109.237 -179.777 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -71.76 -40.49 69.27 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.022 1.451 . . . . 0.0 109.329 -179.534 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 18' ' ' LEU . . . . . 0.423 ' CB ' HD11 ' A' ' 18' ' ' LEU . 22.0 mt -64.62 -42.39 95.56 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.974 1.421 . . . . 0.0 109.333 179.918 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 1.6 tm-20 -67.62 -43.16 81.08 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 125.034 1.459 . . . . 0.0 109.273 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 20' ' ' ASN . . . . . 0.479 ' O ' ' CG ' ' B' ' 24' ' ' ARG . 15.2 m-20 -67.19 -31.79 72.43 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.906 1.379 . . . . 0.0 109.268 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -81.55 -34.07 31.34 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.081 1.488 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 22' ' ' VAL . . . . . 0.555 ' CG2' ' CG2' ' A' ' 22' ' ' VAL . 3.0 t -78.36 -30.0 15.35 Favored 'Isoleucine or valine' 0 C--O 1.24 0.579 0 O-C-N 125.02 1.45 . . . . 0.0 109.25 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -63.72 -29.44 70.66 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 124.966 1.416 . . . . 0.0 109.351 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 24' ' ' ARG . . . . . 0.479 ' CG ' ' O ' ' B' ' 20' ' ' ASN . 0.0 OUTLIER -83.12 -42.73 17.03 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.947 1.404 . . . . 0.0 109.306 179.93 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 25' ' ' LEU . . . . . . . . . . . . . 64.0 mt -65.52 -42.64 91.8 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.053 1.47 . . . . 0.0 109.321 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 26' ' ' LYS . . . . . 0.424 ' HE2' ' CA ' ' B' ' 30' ' ' GLY . 0.0 OUTLIER -65.15 -27.56 68.81 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.943 1.402 . . . . 0.0 109.341 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 4.3 ttmm -79.97 -12.59 59.7 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.025 1.453 . . . . 0.0 109.312 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 28' ' ' LEU . . . . . 0.549 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -106.3 -34.39 7.48 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 125.033 1.458 . . . . 0.0 109.33 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 29' ' ' VAL . . . . . 0.524 HG11 ' CD2' ' A' ' 28' ' ' LEU . 5.0 t -109.88 -61.8 2.39 Favored 'Isoleucine or valine' 0 C--O 1.239 0.545 0 O-C-N 125.053 1.471 . . . . 0.0 109.332 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 30' ' ' GLY . . . . . 0.424 ' CA ' ' HE2' ' B' ' 26' ' ' LYS . . . . . . . . 0 C--N 1.345 1.072 0 N-CA-C 109.33 -1.508 . . . . 0.0 109.33 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.43 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 2.6 ttm . . . . . 0 C--O 1.239 0.549 0 CA-C-O 118.43 -0.795 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -52.82 -35.21 56.77 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.994 1.434 . . . . 0.0 109.274 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.05 -14.41 33.92 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.976 1.422 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.455 ' CG2' HG23 ' B' ' 4' ' ' ILE . 0.9 OUTLIER -77.06 -46.34 29.09 Favored 'Isoleucine or valine' 0 C--O 1.239 0.551 0 O-C-N 124.953 1.408 . . . . 0.0 109.309 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.56 -34.98 62.78 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 125.009 1.443 . . . . 0.0 109.283 -179.919 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.406 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -86.16 -31.41 21.82 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.996 1.435 . . . . 0.0 109.288 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.411 ' HZ1' HD12 ' A' ' 11' ' ' LEU . 15.4 tptp -52.39 -50.57 62.17 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.937 1.398 . . . . 0.0 109.274 -179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -67.91 -26.79 66.16 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.998 1.436 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.509 ' HA ' ' CG ' ' A' ' 12' ' ' LYS . 26.4 mt-30 -74.09 -25.51 59.85 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.957 1.41 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.02 -37.19 19.19 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.016 1.448 . . . . 0.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.463 ' CD1' ' HB2' ' B' ' 12' ' ' LYS . 18.7 mt -77.16 -27.97 53.98 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.996 1.435 . . . . 0.0 109.311 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.509 ' CG ' ' HA ' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -78.37 -31.63 48.58 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.023 1.452 . . . . 0.0 109.302 -179.966 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.416 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -74.75 -39.23 61.94 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.985 1.428 . . . . 0.0 109.303 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -70.53 -31.55 68.67 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.975 1.422 . . . . 0.0 109.286 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.2 t-20 -62.51 -49.51 75.05 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.945 1.403 . . . . 0.0 109.285 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . 0.504 ' CE2' ' HD3' ' A' ' 12' ' ' LYS . 1.8 m-30 -63.72 -35.77 81.65 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.016 1.448 . . . . 0.0 109.29 -179.777 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.28 -34.14 72.42 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.023 1.452 . . . . 0.0 109.291 -179.525 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 54.1 mt -76.42 -47.23 23.84 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.033 1.458 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -63.37 -35.18 79.55 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.988 1.43 . . . . 0.0 109.352 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.478 ' O ' ' CG ' ' A' ' 24' ' ' ARG . 16.4 m-20 -67.01 -28.67 68.43 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 124.969 1.418 . . . . 0.0 109.275 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -87.01 -35.94 18.51 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.971 1.419 . . . . 0.0 109.321 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.497 ' CG2' HG21 ' B' ' 22' ' ' VAL . 54.9 t -76.36 -27.87 17.8 Favored 'Isoleucine or valine' 0 C--O 1.24 0.564 0 O-C-N 124.979 1.424 . . . . 0.0 109.253 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.47 -31.28 71.92 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 124.977 1.423 . . . . 0.0 109.347 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.478 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -82.68 -42.59 17.92 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.951 1.407 . . . . 0.0 109.299 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 70.9 mt -67.83 -42.28 81.69 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.977 1.423 . . . . 0.0 109.301 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.457 ' HG3' ' CG1' ' A' ' 22' ' ' VAL . 20.2 mtpt -61.15 -31.19 70.91 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.015 1.447 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -69.7 -10.06 56.82 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 125.012 1.445 . . . . 0.0 109.266 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.525 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.4 OUTLIER -111.19 -33.21 6.52 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.962 1.414 . . . . 0.0 109.322 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.621 ' C ' ' H ' ' A' ' 31' ' ' GLU . 6.8 t -106.39 -62.99 1.94 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.587 0 O-C-N 125.01 1.444 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . 0.406 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -65.45 9.96 0.51 Allowed Glycine 0 C--N 1.345 1.035 0 N-CA-C 109.326 -1.51 . . . . 0.0 109.326 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.621 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.6 OUTLIER -42.71 119.16 1.38 Allowed 'General case' 0 C--O 1.24 0.564 0 O-C-N 124.95 1.03 . . . . 0.0 109.286 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.408 0 O-C-N 124.995 1.434 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 1' ' ' MET . . . . . 0.433 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 4.5 ttm . . . . . 0 C--O 1.24 0.572 0 CA-C-O 118.437 -0.792 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -52.56 -35.12 53.12 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 124.93 1.394 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.21 -15.39 31.5 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.965 1.415 . . . . 0.0 109.286 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 4' ' ' ILE . . . . . 0.455 HG23 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -76.26 -45.83 34.36 Favored 'Isoleucine or valine' 0 C--O 1.24 0.567 0 O-C-N 125.003 1.44 . . . . 0.0 109.332 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.09 -34.63 63.81 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.016 1.447 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 2.0 mtmm -88.33 -28.07 21.25 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.004 1.44 . . . . 0.0 109.328 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . 0.509 ' HZ1' HD12 ' B' ' 11' ' ' LEU . 19.3 tptp -55.36 -50.38 69.82 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.027 1.454 . . . . 0.0 109.34 179.958 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 8' ' ' MET . . . . . 0.404 ' O ' ' HB3' ' B' ' 12' ' ' LYS . 5.2 ptt? -65.33 -25.47 67.62 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.972 1.42 . . . . 0.0 109.312 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 39.1 mt-30 -80.78 -21.13 41.24 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.94 1.4 . . . . 0.0 109.29 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.02 -42.34 24.01 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.049 1.468 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.509 HD12 ' HZ1' ' B' ' 7' ' ' LYS . 86.7 mt -77.67 -25.54 49.61 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.014 1.446 . . . . 0.0 109.262 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 12' ' ' LYS . . . . . 0.518 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -75.93 -33.23 59.84 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.022 1.451 . . . . 0.0 109.274 -179.938 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 13' ' ' LEU . . . . . 0.444 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.57 -45.79 35.74 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.984 1.428 . . . . 0.0 109.312 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -61.14 -33.99 74.28 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.02 1.45 . . . . 0.0 109.29 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -60.02 -49.6 77.01 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.025 1.453 . . . . 0.0 109.329 179.93 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 16' ' ' TYR . . . . . 0.518 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 7.7 m-30 -60.49 -39.67 88.55 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.012 1.445 . . . . 0.0 109.301 -179.767 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.8 -40.34 88.05 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.045 1.466 . . . . 0.0 109.332 -179.59 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 80.4 mt -66.62 -37.68 85.35 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.991 1.432 . . . . 0.0 109.3 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 5.5 tp10 -67.03 -50.47 61.94 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.963 1.414 . . . . 0.0 109.277 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 13.0 m-20 -62.78 -32.89 74.14 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.977 1.423 . . . . 0.0 109.295 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 54.3 tt0 -78.1 -30.33 49.48 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 125.024 1.453 . . . . 0.0 109.302 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 22' ' ' VAL . . . . . 0.497 HG21 ' CG2' ' A' ' 22' ' ' VAL . 2.1 t -77.9 -36.41 22.04 Favored 'Isoleucine or valine' 0 C--O 1.24 0.557 0 O-C-N 125.045 1.466 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.62 -21.66 64.47 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.003 1.439 . . . . 0.0 109.262 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 6.6 mpt_? -90.63 -31.27 16.71 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.938 1.399 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 25' ' ' LEU . . . . . . . . . . . . . 41.7 mt -79.38 -40.26 30.56 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.042 1.464 . . . . 0.0 109.296 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 2.8 mmpt? -66.67 -25.71 66.69 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.944 1.402 . . . . 0.0 109.333 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -81.82 -13.07 58.16 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.961 1.413 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 28' ' ' LEU . . . . . 0.544 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -102.2 -35.69 8.79 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.028 1.455 . . . . 0.0 109.28 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 29' ' ' VAL . . . . . 0.528 ' C ' ' H ' ' B' ' 31' ' ' GLU . 5.0 t -106.66 -63.58 1.82 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.568 0 O-C-N 125.036 1.46 . . . . 0.0 109.294 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -60.78 -1.25 1.79 Allowed Glycine 0 C--N 1.345 1.053 0 N-CA-C 109.31 -1.516 . . . . 0.0 109.31 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.528 ' H ' ' C ' ' B' ' 29' ' ' VAL . 1.0 OUTLIER -42.28 140.07 1.26 Allowed 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.024 1.073 . . . . 0.0 109.295 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 2.2 mmm-85 . . . . . 0 C--N 1.345 0.379 0 O-C-N 124.938 1.399 . . . . 0.0 109.264 179.981 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.493 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 4.0 ttp . . . . . 0 C--O 1.24 0.572 0 CA-C-O 118.379 -0.819 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.25 -35.36 17.41 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 125.037 1.46 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.27 -15.56 28.97 Favored 'General case' 0 C--O 1.241 0.627 0 O-C-N 124.993 1.433 . . . . 0.0 109.233 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.493 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -78.95 -45.17 24.64 Favored 'Isoleucine or valine' 0 C--O 1.24 0.57 0 O-C-N 124.966 1.416 . . . . 0.0 109.249 -179.94 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.405 ' O ' ' HG3' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -53.3 -35.9 60.64 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.913 1.383 . . . . 0.0 109.335 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.445 ' O ' ' CG ' ' A' ' 10' ' ' MET . 1.1 mtpp -86.82 -32.29 20.39 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 124.903 1.377 . . . . 0.0 109.326 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 17.2 tptt -51.08 -44.66 61.24 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.009 1.443 . . . . 0.0 109.303 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' MET . . . . . 0.436 ' HB2' ' HZ1' ' A' ' 12' ' ' LYS . 7.7 ptt? -75.2 -22.11 58.22 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.088 1.492 . . . . 0.0 109.333 179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.407 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 26.8 mt-30 -73.23 -30.47 63.5 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.001 1.438 . . . . 0.0 109.286 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.445 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.4 OUTLIER -78.98 -37.21 39.95 Favored 'General case' 0 C--O 1.239 0.522 0 O-C-N 125.013 1.446 . . . . 0.0 109.302 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 16.4 mt -77.95 -26.43 48.86 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 124.969 1.418 . . . . 0.0 109.28 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.636 ' HZ3' ' HZ3' ' B' ' 7' ' ' LYS . 13.0 mtmm -74.69 -35.41 62.75 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 125.035 1.459 . . . . 0.0 109.315 -179.947 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.53 -40.64 66.61 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.981 1.426 . . . . 0.0 109.296 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -69.69 -31.58 69.7 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.002 1.439 . . . . 0.0 109.314 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.0 t-20 -63.96 -49.12 73.8 Favored 'General case' 0 C--O 1.241 0.606 0 O-C-N 125.018 1.449 . . . . 0.0 109.354 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -61.88 -35.39 78.17 Favored 'General case' 0 C--O 1.241 0.607 0 O-C-N 125.031 1.457 . . . . 0.0 109.295 -179.818 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -72.41 -34.63 67.99 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.965 1.416 . . . . 0.0 109.222 -179.474 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 35.6 mt -76.72 -44.64 32.51 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.005 1.441 . . . . 0.0 109.283 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . 0.412 ' O ' ' CB ' ' A' ' 23' ' ' ALA . 1.8 tp10 -64.04 -36.49 84.18 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.942 1.401 . . . . 0.0 109.32 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 20.2 m-20 -68.27 -28.55 67.3 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.001 1.438 . . . . 0.0 109.249 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.3 tt0 -84.51 -38.51 19.97 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.01 1.443 . . . . 0.0 109.391 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 42.3 t -76.65 -40.12 32.78 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 125.067 1.479 . . . . 0.0 109.318 179.922 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.412 ' CB ' ' O ' ' A' ' 19' ' ' GLU . . . -66.43 -20.5 66.07 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.011 1.444 . . . . 0.0 109.305 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 2.1 mtt85 -92.36 -29.09 16.51 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 125.022 1.451 . . . . 0.0 109.284 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 69.2 mt -84.38 -35.5 23.11 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.928 1.392 . . . . 0.0 109.309 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.561 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.4 -25.44 62.1 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 124.952 1.407 . . . . 0.0 109.327 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.24 -14.6 58.94 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.913 1.383 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.56 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -105.89 -35.15 7.4 Favored 'General case' 0 C--O 1.241 0.632 0 O-C-N 125.003 1.439 . . . . 0.0 109.28 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.577 ' C ' ' H ' ' A' ' 31' ' ' GLU . 7.5 t -108.26 -61.01 2.65 Favored 'Isoleucine or valine' 0 C--O 1.241 0.62 0 O-C-N 124.97 1.419 . . . . 0.0 109.288 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . 0.411 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -57.58 -2.59 0.78 Allowed Glycine 0 C--N 1.345 1.069 0 N-CA-C 109.255 -1.538 . . . . 0.0 109.255 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.577 ' H ' ' C ' ' A' ' 29' ' ' VAL . 5.0 pt-20 -43.53 157.77 0.04 OUTLIER 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.046 1.086 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.344 0.344 0 O-C-N 125.019 1.45 . . . . 0.0 109.341 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 1' ' ' MET . . . . . 0.472 ' HE3' ' CG ' ' A' ' 1' ' ' MET . 0.0 OUTLIER . . . . . 0 C--O 1.241 0.627 0 CA-C-O 118.363 -0.827 . . . . 0.0 109.26 . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -54.0 -35.21 61.63 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.99 1.431 . . . . 0.0 109.293 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.77 -15.65 31.95 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 124.975 1.422 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 4' ' ' ILE . . . . . 0.424 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.9 OUTLIER -73.89 -47.26 43.79 Favored 'Isoleucine or valine' 0 C--O 1.24 0.579 0 O-C-N 125.031 1.457 . . . . 0.0 109.329 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.49 -33.01 63.34 Favored 'General case' 0 C--O 1.241 0.622 0 O-C-N 125.032 1.457 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 6' ' ' LYS . . . . . 0.422 ' O ' ' CG ' ' B' ' 10' ' ' MET . 0.4 OUTLIER -89.33 -27.29 20.6 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.948 1.405 . . . . 0.0 109.357 179.905 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . 0.636 ' HZ3' ' HZ3' ' A' ' 12' ' ' LYS . 8.7 tptp -55.16 -50.33 69.58 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 124.973 1.42 . . . . 0.0 109.323 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 3.2 ptt? -64.8 -26.93 68.56 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 125.0 1.437 . . . . 0.0 109.265 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 39.1 mt-30 -79.77 -24.32 41.59 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.033 1.458 . . . . 0.0 109.314 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 10' ' ' MET . . . . . 0.422 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.0 OUTLIER -83.17 -39.59 20.82 Favored 'General case' 0 C--O 1.239 0.501 0 O-C-N 125.025 1.453 . . . . 0.0 109.347 179.95 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.452 HD12 ' HZ3' ' B' ' 7' ' ' LYS . 5.4 mt -76.86 -27.18 54.96 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.061 1.476 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 12' ' ' LYS . . . . . 0.481 ' CG ' ' OH ' ' B' ' 16' ' ' TYR . 0.8 OUTLIER -78.72 -33.19 46.93 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.001 1.438 . . . . 0.0 109.33 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 13' ' ' LEU . . . . . 0.449 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.96 -44.49 39.69 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.01 1.444 . . . . 0.0 109.295 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -62.53 -34.7 77.42 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 124.965 1.415 . . . . 0.0 109.302 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.8 t-20 -61.16 -49.49 76.99 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.988 1.43 . . . . 0.0 109.33 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 16' ' ' TYR . . . . . 0.481 ' OH ' ' CG ' ' B' ' 12' ' ' LYS . 10.8 m-85 -59.34 -38.83 81.36 Favored 'General case' 0 C--O 1.239 0.505 0 O-C-N 124.959 1.412 . . . . 0.0 109.276 -179.79 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.35 -41.28 76.81 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.981 1.425 . . . . 0.0 109.348 -179.582 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 79.7 mt -66.13 -37.83 86.67 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.965 1.416 . . . . 0.0 109.248 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -67.26 -51.73 49.42 Favored 'General case' 0 C--O 1.239 0.522 0 O-C-N 125.019 1.449 . . . . 0.0 109.366 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 19.4 m-20 -62.23 -31.8 72.39 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.055 1.472 . . . . 0.0 109.36 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 6.7 tp10 -78.99 -31.34 44.82 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.989 1.431 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.1 t -78.18 -36.32 21.04 Favored 'Isoleucine or valine' 0 C--O 1.24 0.594 0 O-C-N 125.036 1.46 . . . . 0.0 109.339 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.51 -19.75 63.72 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.03 1.456 . . . . 0.0 109.237 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 24' ' ' ARG . . . . . 0.429 HH11 ' HZ2' ' B' ' 27' ' ' LYS . 1.4 mpt_? -92.93 -32.71 14.46 Favored 'General case' 0 C--O 1.239 0.512 0 O-C-N 125.026 1.454 . . . . 0.0 109.292 -179.976 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 25' ' ' LEU . . . . . 0.497 HD12 ' HZ3' ' A' ' 26' ' ' LYS . 43.3 mt -78.39 -40.41 36.23 Favored 'General case' 0 C--O 1.238 0.476 0 O-C-N 125.069 1.481 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.55 -26.17 68.44 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.043 1.464 . . . . 0.0 109.318 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 27' ' ' LYS . . . . . 0.531 ' NZ ' ' CB ' ' B' ' 27' ' ' LYS . 0.0 OUTLIER -81.78 -10.38 59.36 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.916 1.385 . . . . 0.0 109.337 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 28' ' ' LEU . . . . . 0.544 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.27 -35.06 7.68 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.051 1.469 . . . . 0.0 109.263 -179.94 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 29' ' ' VAL . . . . . 0.56 HG11 ' CD2' ' A' ' 28' ' ' LEU . 12.1 t -109.45 -63.91 1.78 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.569 0 O-C-N 124.922 1.389 . . . . 0.0 109.29 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -54.53 -8.7 1.33 Allowed Glycine 0 C--N 1.345 1.043 0 N-CA-C 109.295 -1.522 . . . . 0.0 109.295 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.508 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.9 OUTLIER -61.19 111.39 1.71 Allowed 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.02 1.071 . . . . 0.0 109.318 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.346 0.417 0 O-C-N 124.94 1.4 . . . . 0.0 109.265 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.521 ' O ' ' CD ' ' A' ' 5' ' ' LYS . 6.5 ttm . . . . . 0 C--O 1.239 0.55 0 CA-C-O 118.432 -0.794 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . 0.492 ' HA ' ' CD ' ' A' ' 5' ' ' LYS . 0.8 OUTLIER -50.15 -38.29 38.64 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.988 1.43 . . . . 0.0 109.331 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -88.68 -14.98 36.04 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 125.074 1.484 . . . . 0.0 109.281 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.529 ' CG2' HG23 ' B' ' 4' ' ' ILE . 0.9 OUTLIER -77.48 -46.11 28.22 Favored 'Isoleucine or valine' 0 C--O 1.241 0.627 0 O-C-N 125.026 1.454 . . . . 0.0 109.339 179.956 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.521 ' CD ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -52.19 -36.04 50.73 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.946 1.404 . . . . 0.0 109.329 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.4 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 3.0 mtpt -86.26 -31.99 21.36 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.022 1.451 . . . . 0.0 109.307 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 9.6 tptp -53.68 -49.11 68.72 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.001 1.438 . . . . 0.0 109.329 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 2.0 ptt? -69.38 -24.25 63.85 Favored 'General case' 0 C--O 1.241 0.644 0 O-C-N 125.006 1.441 . . . . 0.0 109.324 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.4 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 15.9 mt-30 -74.22 -26.73 60.42 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.914 1.384 . . . . 0.0 109.264 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -79.55 -39.28 32.22 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.024 1.453 . . . . 0.0 109.31 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.567 ' CD1' ' HD3' ' B' ' 12' ' ' LYS . 71.9 mt -77.47 -26.42 51.36 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.004 1.44 . . . . 0.0 109.264 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.478 ' CG ' ' OH ' ' A' ' 16' ' ' TYR . 16.1 ttpp -76.23 -31.89 58.63 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.021 1.45 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.64 -40.39 56.23 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.964 1.415 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.53 -32.81 74.4 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.015 1.447 . . . . 0.0 109.244 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.5 t-20 -63.37 -48.3 78.48 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.983 1.427 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . 0.478 ' OH ' ' CG ' ' A' ' 12' ' ' LYS . 10.4 m-85 -62.15 -36.61 82.36 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.999 1.437 . . . . 0.0 109.318 -179.836 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.3 -34.6 70.77 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 124.982 1.426 . . . . 0.0 109.276 -179.495 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 55.2 mt -75.96 -44.45 39.81 Favored 'General case' 0 C--O 1.241 0.613 0 O-C-N 125.058 1.474 . . . . 0.0 109.298 179.95 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -66.01 -36.34 83.02 Favored 'General case' 0 C--O 1.238 0.482 0 O-C-N 124.962 1.414 . . . . 0.0 109.353 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 20.3 m-20 -67.99 -28.35 67.35 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.081 1.488 . . . . 0.0 109.244 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -83.53 -38.04 22.26 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 125.051 1.47 . . . . 0.0 109.314 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 49.1 t -76.99 -39.34 29.37 Favored 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 124.903 1.377 . . . . 0.0 109.274 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.24 -21.06 66.28 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.924 1.39 . . . . 0.0 109.258 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -91.39 -29.99 16.77 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.972 1.42 . . . . 0.0 109.289 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 69.4 mt -83.14 -35.54 25.48 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.027 1.454 . . . . 0.0 109.335 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.558 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -57.78 -26.84 62.46 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.014 1.446 . . . . 0.0 109.263 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 0.515 ' NZ ' ' CB ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -78.17 -13.64 59.78 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.959 1.412 . . . . 0.0 109.329 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.549 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -107.26 -33.66 7.34 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.07 1.481 . . . . 0.0 109.334 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.602 ' C ' ' H ' ' A' ' 31' ' ' GLU . 5.6 t -110.35 -57.51 4.04 Favored 'Isoleucine or valine' 0 C--O 1.24 0.59 0 O-C-N 124.971 1.419 . . . . 0.0 109.265 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . 0.474 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -61.66 2.89 0.74 Allowed Glycine 0 C--N 1.345 1.034 0 N-CA-C 109.326 -1.51 . . . . 0.0 109.326 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.602 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -43.49 157.37 0.04 OUTLIER 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.066 1.098 . . . . 0.0 109.314 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.374 0 O-C-N 124.953 1.408 . . . . 0.0 109.363 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 1' ' ' MET . . . . . 0.496 ' CE ' ' HG3' ' A' ' 1' ' ' MET . 0.1 OUTLIER . . . . . 0 C--O 1.241 0.615 0 CA-C-O 118.427 -0.797 . . . . 0.0 109.264 . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -53.67 -35.33 60.95 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.937 1.398 . . . . 0.0 109.307 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.92 -14.79 33.42 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.936 1.398 . . . . 0.0 109.302 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 4' ' ' ILE . . . . . 0.529 HG23 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -75.92 -46.66 34.53 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 125.051 1.469 . . . . 0.0 109.345 179.9 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.08 -33.26 62.63 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.98 1.425 . . . . 0.0 109.271 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 6' ' ' LYS . . . . . 0.442 ' O ' ' CG ' ' B' ' 10' ' ' MET . 1.0 OUTLIER -88.85 -26.48 21.62 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.972 1.42 . . . . 0.0 109.321 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . 0.406 ' HZ3' HD22 ' B' ' 11' ' ' LEU . 32.2 tptt -56.88 -48.69 77.58 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.937 1.398 . . . . 0.0 109.317 179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 8' ' ' MET . . . . . 0.498 ' O ' ' CD1' ' A' ' 11' ' ' LEU . 7.7 ptm -67.09 -23.17 65.82 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.044 1.465 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 38.1 mt-30 -85.44 -22.35 28.34 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.009 1.443 . . . . 0.0 109.248 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 10' ' ' MET . . . . . 0.442 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.0 OUTLIER -80.33 -36.59 34.0 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 124.982 1.426 . . . . 0.0 109.4 179.929 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.406 HD22 ' HZ3' ' B' ' 7' ' ' LYS . 60.8 mt -77.45 -27.4 52.14 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.071 1.482 . . . . 0.0 109.338 179.947 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 12' ' ' LYS . . . . . 0.567 ' HD3' ' CD1' ' A' ' 11' ' ' LEU . 0.8 OUTLIER -77.87 -39.64 42.62 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.007 1.442 . . . . 0.0 109.35 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 13' ' ' LEU . . . . . 0.527 ' HA ' ' CD2' ' B' ' 16' ' ' TYR . 2.1 tm? -65.21 -41.8 94.1 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.994 1.434 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.58 -31.4 71.44 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.02 1.45 . . . . 0.0 109.372 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -61.2 -49.45 77.13 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.953 1.408 . . . . 0.0 109.32 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 16' ' ' TYR . . . . . 0.527 ' CD2' ' HA ' ' B' ' 13' ' ' LEU . 1.0 OUTLIER -56.35 -43.08 78.76 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 125.047 1.467 . . . . 0.0 109.297 -179.769 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.83 -43.51 83.54 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.076 1.485 . . . . 0.0 109.301 -179.528 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 84.5 mt -63.5 -36.94 85.44 Favored 'General case' 0 C--O 1.241 0.636 0 O-C-N 125.015 1.447 . . . . 0.0 109.29 179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -68.18 -54.52 17.28 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.02 1.45 . . . . 0.0 109.392 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 13.6 m-20 -58.37 -32.53 68.66 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.006 1.441 . . . . 0.0 109.284 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -78.82 -32.17 46.12 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 124.954 1.409 . . . . 0.0 109.334 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.1 t -78.0 -38.18 23.99 Favored 'Isoleucine or valine' 0 C--O 1.239 0.526 0 O-C-N 124.905 1.378 . . . . 0.0 109.332 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.69 -21.12 64.44 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.994 1.434 . . . . 0.0 109.309 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 12.2 mtt180 -90.23 -32.94 16.36 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 124.994 1.434 . . . . 0.0 109.306 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 25' ' ' LEU . . . . . 0.477 HD12 ' HZ3' ' A' ' 26' ' ' LYS . 41.3 mt -79.21 -40.63 30.24 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 124.937 1.398 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 1.4 mtpt -62.38 -27.24 68.94 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.024 1.453 . . . . 0.0 109.298 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.12 -11.76 59.73 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.018 1.449 . . . . 0.0 109.281 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 28' ' ' LEU . . . . . 0.54 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -104.24 -34.79 8.22 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.026 1.454 . . . . 0.0 109.292 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 29' ' ' VAL . . . . . 0.549 HG11 ' CD2' ' A' ' 28' ' ' LEU . 10.3 t -109.35 -63.18 1.94 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 124.975 1.422 . . . . 0.0 109.302 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -54.48 -8.84 1.35 Allowed Glycine 0 C--N 1.345 1.049 0 N-CA-C 109.305 -1.518 . . . . 0.0 109.305 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.504 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.8 OUTLIER -61.51 162.15 8.56 Favored 'General case' 0 C--O 1.239 0.524 0 O-C-N 124.917 1.01 . . . . 0.0 109.259 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.441 0 O-C-N 124.962 1.414 . . . . 0.0 109.305 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.466 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.239 0.542 0 CA-C-O 118.45 -0.786 . . . . 0.0 109.302 . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.3 -34.85 35.02 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 125.009 1.443 . . . . 0.0 109.329 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.16 -14.79 30.45 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 125.064 1.477 . . . . 0.0 109.327 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.54 HG23 ' CG2' ' B' ' 4' ' ' ILE . 1.0 OUTLIER -78.61 -45.36 25.61 Favored 'Isoleucine or valine' 0 C--O 1.24 0.596 0 O-C-N 125.05 1.469 . . . . 0.0 109.26 -179.915 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.1 -35.91 60.15 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 124.955 1.409 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.462 ' O ' ' CG ' ' A' ' 10' ' ' MET . 0.8 OUTLIER -85.87 -30.88 22.55 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.03 1.456 . . . . 0.0 109.294 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 28.8 tptt -51.0 -43.94 60.89 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.054 1.471 . . . . 0.0 109.333 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' MET . . . . . 0.54 ' HE3' ' CG ' ' B' ' 7' ' ' LYS . 8.3 ptp -75.93 -22.32 56.13 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.934 1.396 . . . . 0.0 109.275 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 30.4 mt-30 -73.28 -30.16 63.23 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.938 1.399 . . . . 0.0 109.263 -179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.462 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -79.79 -36.57 36.83 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 124.96 1.413 . . . . 0.0 109.304 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.402 ' HB3' ' HB3' ' B' ' 11' ' ' LEU . 30.7 mt -77.59 -26.86 51.08 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.964 1.415 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.527 ' HZ3' ' HZ3' ' B' ' 7' ' ' LYS . 13.8 mtmm -75.35 -36.35 61.0 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.978 1.424 . . . . 0.0 109.344 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.74 -41.61 64.96 Favored 'General case' 0 C--O 1.241 0.617 0 O-C-N 124.976 1.422 . . . . 0.0 109.322 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -66.7 -31.55 72.28 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.976 1.422 . . . . 0.0 109.343 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.9 t-20 -64.89 -48.31 74.66 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 124.975 1.422 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . 0.505 ' HH ' ' HD2' ' A' ' 12' ' ' LYS . 4.6 m-85 -65.05 -36.54 84.68 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.064 1.478 . . . . 0.0 109.31 -179.804 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.5 -33.95 76.14 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 124.911 1.382 . . . . 0.0 109.312 -179.463 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 42.3 mt -77.19 -44.51 29.86 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.97 1.419 . . . . 0.0 109.293 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.8 -33.83 74.5 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.945 1.403 . . . . 0.0 109.259 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 27.2 m-20 -67.08 -34.77 78.37 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 125.015 1.447 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.425 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 2.3 tt0 -80.74 -44.67 18.28 Favored 'General case' 0 C--O 1.24 0.599 0 O-C-N 125.051 1.469 . . . . 0.0 109.327 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.517 HG21 ' CG2' ' B' ' 22' ' ' VAL . 15.1 t -64.68 -32.47 58.06 Favored 'Isoleucine or valine' 0 C--O 1.24 0.602 0 O-C-N 124.951 1.407 . . . . 0.0 109.318 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -59.0 -20.7 55.52 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.956 1.41 . . . . 0.0 109.284 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -91.81 -39.82 11.55 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.047 1.467 . . . . 0.0 109.336 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.491 ' CD2' ' HB3' ' B' ' 25' ' ' LEU . 6.8 mp -72.73 -40.77 65.84 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.976 1.423 . . . . 0.0 109.292 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.59 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -59.45 -24.73 63.78 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.986 1.429 . . . . 0.0 109.258 -179.907 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -81.41 -16.06 53.3 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 124.963 1.415 . . . . 0.0 109.242 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.533 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.6 OUTLIER -106.72 -34.32 7.33 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.012 1.445 . . . . 0.0 109.317 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.511 ' C ' ' H ' ' A' ' 31' ' ' GLU . 6.3 t -105.54 -59.19 3.49 Favored 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 124.968 1.418 . . . . 0.0 109.32 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . 0.431 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -61.71 -1.5 2.73 Favored Glycine 0 C--N 1.346 1.094 0 N-CA-C 109.292 -1.523 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.511 ' H ' ' C ' ' A' ' 29' ' ' VAL . 4.2 pt-20 -43.2 133.67 3.91 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.985 1.05 . . . . 0.0 109.235 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.665 ' HE ' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.44 0 O-C-N 125.005 1.441 . . . . 0.0 109.337 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 1' ' ' MET . . . . . 0.438 ' O ' ' CD ' ' B' ' 5' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--O 1.24 0.568 0 CA-C-O 118.375 -0.821 . . . . 0.0 109.238 . . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.05 -42.26 65.59 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.055 1.472 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -82.33 -17.76 44.59 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 125.037 1.461 . . . . 0.0 109.245 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 4' ' ' ILE . . . . . 0.54 ' CG2' HG23 ' A' ' 4' ' ' ILE . 1.0 OUTLIER -73.3 -47.16 47.59 Favored 'Isoleucine or valine' 0 C--O 1.24 0.556 0 O-C-N 125.094 1.496 . . . . 0.0 109.336 179.929 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . 0.438 ' CD ' ' O ' ' B' ' 1' ' ' MET . 0.1 OUTLIER -53.27 -34.13 55.99 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.047 1.467 . . . . 0.0 109.276 -179.958 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -90.06 -27.37 19.74 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.97 1.419 . . . . 0.0 109.296 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . 0.54 ' CG ' ' HE3' ' A' ' 8' ' ' MET . 8.4 tptp -55.75 -50.63 69.86 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 124.991 1.432 . . . . 0.0 109.309 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -23.58 66.13 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.959 1.412 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 9' ' ' GLN . . . . . 0.555 ' HA ' ' CG ' ' B' ' 12' ' ' LYS . 31.8 mt-30 -79.08 -22.65 44.96 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.028 1.455 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.01 -37.84 18.52 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.024 1.453 . . . . 0.0 109.328 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.431 ' CD1' ' HG3' ' A' ' 12' ' ' LYS . 22.6 mt -77.18 -28.33 53.95 Favored 'General case' 0 C--O 1.241 0.611 0 O-C-N 125.067 1.479 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 12' ' ' LYS . . . . . 0.555 ' CG ' ' HA ' ' B' ' 9' ' ' GLN . 0.0 OUTLIER -77.7 -33.06 53.32 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.92 1.387 . . . . 0.0 109.277 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 13' ' ' LEU . . . . . 0.43 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -74.44 -43.67 55.17 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 124.97 1.419 . . . . 0.0 109.292 179.956 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -65.38 -32.13 73.6 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.968 1.418 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 7.3 t-20 -66.05 -49.55 67.27 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.04 1.462 . . . . 0.0 109.26 -179.884 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 16' ' ' TYR . . . . . 0.55 ' CE2' ' HD3' ' B' ' 12' ' ' LYS . 3.1 m-30 -59.17 -34.87 72.62 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.064 1.477 . . . . 0.0 109.287 -179.831 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.11 -36.87 61.62 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 125.042 1.464 . . . . 0.0 109.288 -179.486 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 50.5 mt -70.46 -38.49 74.46 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 125.004 1.44 . . . . 0.0 109.291 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -67.94 -49.59 60.94 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.964 1.415 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 26.2 m-20 -64.07 -30.12 71.21 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.977 1.423 . . . . 0.0 109.338 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 55.2 tt0 -80.69 -32.36 35.93 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 125.026 1.454 . . . . 0.0 109.305 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 22' ' ' VAL . . . . . 0.517 ' CG2' HG21 ' A' ' 22' ' ' VAL . 2.1 t -77.3 -38.65 27.23 Favored 'Isoleucine or valine' 0 C--O 1.24 0.583 0 O-C-N 125.026 1.454 . . . . 0.0 109.301 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -70.04 -22.17 63.11 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.981 1.426 . . . . 0.0 109.348 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 58.1 mtt-85 -91.06 -26.71 19.03 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.995 1.434 . . . . 0.0 109.338 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 25' ' ' LEU . . . . . 0.5 HD12 ' HZ3' ' A' ' 26' ' ' LYS . 46.2 mt -85.62 -41.38 15.27 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.005 1.44 . . . . 0.0 109.299 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 26' ' ' LYS . . . . . 0.42 ' HD2' HD22 ' A' ' 25' ' ' LEU . 18.3 mmmt -62.42 -25.13 67.79 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.002 1.439 . . . . 0.0 109.322 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 27' ' ' LYS . . . . . 0.503 ' NZ ' ' CB ' ' B' ' 27' ' ' LYS . 0.0 OUTLIER -83.27 -12.36 56.8 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.01 1.444 . . . . 0.0 109.283 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 28' ' ' LEU . . . . . 0.428 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -100.46 -35.41 9.56 Favored 'General case' 0 C--O 1.241 0.632 0 O-C-N 124.97 1.419 . . . . 0.0 109.28 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 29' ' ' VAL . . . . . 0.533 HG11 ' CD2' ' A' ' 28' ' ' LEU . 4.3 t -104.31 -66.51 1.21 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.526 0 O-C-N 125.006 1.441 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -64.23 0.44 3.64 Favored Glycine 0 C--N 1.346 1.102 0 N-CA-C 109.359 -1.496 . . . . 0.0 109.359 179.897 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.513 ' H ' ' C ' ' B' ' 29' ' ' VAL . 5.6 pt-20 -42.27 130.64 3.72 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.976 1.045 . . . . 0.0 109.305 -179.941 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.344 0.367 0 O-C-N 125.074 1.484 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.451 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.574 0 CA-C-O 118.428 -0.796 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -51.65 -35.32 41.74 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.943 1.402 . . . . 0.0 109.333 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.57 -14.19 33.01 Favored 'General case' 0 C--O 1.241 0.641 0 O-C-N 124.961 1.413 . . . . 0.0 109.354 179.915 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.533 HG23 ' CG2' ' B' ' 4' ' ' ILE . 1.0 OUTLIER -79.04 -45.71 24.08 Favored 'Isoleucine or valine' 0 C--O 1.239 0.552 0 O-C-N 124.951 1.407 . . . . 0.0 109.285 -179.95 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.429 ' O ' ' HG3' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -53.37 -35.55 60.41 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.026 1.454 . . . . 0.0 109.28 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.444 ' O ' ' CG ' ' A' ' 10' ' ' MET . 5.8 mtpt -86.7 -32.02 20.7 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.018 1.449 . . . . 0.0 109.286 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.422 ' HZ3' HD12 ' A' ' 11' ' ' LEU . 10.1 tptt -51.16 -44.04 61.38 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.035 1.459 . . . . 0.0 109.357 -179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' MET . . . . . 0.403 ' H ' ' HG2' ' A' ' 8' ' ' MET . 12.6 ptm -76.5 -21.18 56.13 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 125.041 1.463 . . . . 0.0 109.312 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.429 ' HG3' ' O ' ' A' ' 5' ' ' LYS . 25.5 mt-30 -73.91 -28.47 61.55 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.019 1.449 . . . . 0.0 109.324 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.444 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.4 OUTLIER -80.55 -39.85 27.0 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.047 1.467 . . . . 0.0 109.265 -179.938 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.422 HD12 ' HZ3' ' A' ' 7' ' ' LYS . 38.0 mt -77.81 -26.15 49.36 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 125.057 1.473 . . . . 0.0 109.345 -179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.614 ' HZ1' ' HH ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -78.24 -33.19 49.89 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.04 1.463 . . . . 0.0 109.33 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.404 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -73.28 -41.42 63.64 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.013 1.445 . . . . 0.0 109.291 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.09 -30.48 70.52 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.973 1.421 . . . . 0.0 109.298 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -64.53 -48.79 73.78 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 125.014 1.446 . . . . 0.0 109.343 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . 0.614 ' HH ' ' HZ1' ' A' ' 12' ' ' LYS . 10.6 m-85 -61.41 -37.29 82.93 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.935 1.397 . . . . 0.0 109.318 -179.811 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -68.98 -33.0 72.98 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.051 1.469 . . . . 0.0 109.337 -179.56 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 22.2 mt -76.51 -44.1 36.55 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.942 1.401 . . . . 0.0 109.36 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -69.6 -33.81 73.21 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 125.031 1.457 . . . . 0.0 109.25 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 22.5 m-20 -67.67 -33.79 75.63 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.922 1.389 . . . . 0.0 109.305 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.443 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 0.2 OUTLIER -80.48 -45.94 16.7 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.916 1.385 . . . . 0.0 109.334 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 3.9 t -59.23 -32.98 49.39 Favored 'Isoleucine or valine' 0 C--O 1.239 0.528 0 O-C-N 124.998 1.436 . . . . 0.0 109.235 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -62.26 -21.92 65.58 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.076 1.485 . . . . 0.0 109.281 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 5.1 mtt-85 -90.54 -41.13 11.56 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 125.03 1.456 . . . . 0.0 109.343 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.553 ' CB ' HG22 ' B' ' 29' ' ' VAL . 6.8 mp -69.49 -38.11 77.53 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.984 1.428 . . . . 0.0 109.307 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.636 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -59.6 -22.9 62.45 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 124.929 1.393 . . . . 0.0 109.357 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 1.1 ttmt -79.41 -13.78 59.38 Favored 'General case' 0 C--O 1.241 0.605 0 O-C-N 125.109 1.506 . . . . 0.0 109.262 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -110.5 -34.47 6.31 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.995 1.434 . . . . 0.0 109.276 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.531 HG11 ' CD2' ' B' ' 28' ' ' LEU . 2.8 t -106.9 -62.17 2.24 Favored 'Isoleucine or valine' 0 C--O 1.24 0.574 0 O-C-N 124.931 1.394 . . . . 0.0 109.277 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . 0.523 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -52.64 -11.19 1.16 Allowed Glycine 0 C--N 1.344 1.005 0 N-CA-C 109.323 -1.511 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.496 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -59.75 112.07 1.68 Allowed 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.997 1.057 . . . . 0.0 109.332 179.945 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.2 mpt_? . . . . . 0 C--N 1.345 0.381 0 O-C-N 124.969 1.418 . . . . 0.0 109.365 179.96 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 1' ' ' MET . . . . . 0.511 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--O 1.239 0.503 0 CA-C-O 118.377 -0.821 . . . . 0.0 109.28 . . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -51.85 -36.38 48.12 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 125.019 1.45 . . . . 0.0 109.324 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.31 -16.17 29.77 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 124.993 1.433 . . . . 0.0 109.272 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 4' ' ' ILE . . . . . 0.533 ' CG2' HG23 ' A' ' 4' ' ' ILE . 0.9 OUTLIER -74.48 -46.85 41.92 Favored 'Isoleucine or valine' 0 C--O 1.239 0.545 0 O-C-N 125.03 1.457 . . . . 0.0 109.33 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 5.5 ptpt -55.05 -33.16 62.46 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.918 1.386 . . . . 0.0 109.298 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 6' ' ' LYS . . . . . 0.488 ' HZ3' ' HB3' ' B' ' 6' ' ' LYS . 0.6 OUTLIER -88.46 -27.71 21.33 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 125.011 1.445 . . . . 0.0 109.263 -179.918 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . 0.407 ' HZ1' ' HG2' ' B' ' 7' ' ' LYS . 10.3 tptm -55.59 -50.64 69.56 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.948 1.405 . . . . 0.0 109.294 -179.976 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 8' ' ' MET . . . . . 0.412 ' O ' ' CG ' ' B' ' 12' ' ' LYS . 0.0 OUTLIER -63.75 -27.28 69.09 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.003 1.439 . . . . 0.0 109.353 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 9' ' ' GLN . . . . . 0.532 ' HA ' ' CG ' ' B' ' 12' ' ' LYS . 48.4 mt-30 -76.6 -24.27 53.45 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.066 1.479 . . . . 0.0 109.304 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -86.57 -37.77 17.8 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 124.944 1.402 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 77.6 mt -76.77 -29.01 55.9 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.952 1.408 . . . . 0.0 109.281 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 12' ' ' LYS . . . . . 0.545 ' HD3' ' CE2' ' B' ' 16' ' ' TYR . 0.2 OUTLIER -78.54 -31.75 47.6 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.014 1.446 . . . . 0.0 109.288 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 13' ' ' LEU . . . . . 0.449 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -77.02 -42.37 38.84 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.01 1.444 . . . . 0.0 109.349 179.932 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -66.42 -34.33 77.71 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.001 1.438 . . . . 0.0 109.371 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 7.7 t-20 -63.8 -50.36 69.25 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.044 1.465 . . . . 0.0 109.319 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 16' ' ' TYR . . . . . 0.545 ' CE2' ' HD3' ' B' ' 12' ' ' LYS . 2.8 m-30 -58.98 -35.87 73.93 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.036 1.46 . . . . 0.0 109.307 -179.807 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -73.45 -41.26 63.41 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.042 1.464 . . . . 0.0 109.298 -179.562 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 61.3 mt -66.22 -38.15 87.24 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.038 1.461 . . . . 0.0 109.333 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -66.78 -53.19 35.59 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.939 1.4 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 27.3 m-20 -62.33 -30.64 71.31 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.962 1.413 . . . . 0.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -79.12 -32.87 44.66 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.993 1.433 . . . . 0.0 109.267 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.69 -36.93 23.44 Favored 'Isoleucine or valine' 0 C--O 1.238 0.489 0 O-C-N 125.049 1.468 . . . . 0.0 109.304 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.12 -21.23 64.95 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.037 1.461 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 30.5 mtt180 -92.98 -29.52 15.81 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.051 1.469 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 25' ' ' LEU . . . . . 0.517 HD12 ' HZ3' ' A' ' 26' ' ' LYS . 76.1 mt -82.31 -38.51 24.21 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.022 1.451 . . . . 0.0 109.317 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -59.19 -24.84 63.45 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 125.027 1.454 . . . . 0.0 109.261 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.11 -13.37 59.89 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 124.968 1.417 . . . . 0.0 109.333 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 28' ' ' LEU . . . . . 0.531 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -108.48 -31.98 7.59 Favored 'General case' 0 C--O 1.239 0.51 0 O-C-N 125.037 1.461 . . . . 0.0 109.419 179.916 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 29' ' ' VAL . . . . . 0.553 HG22 ' CB ' ' A' ' 25' ' ' LEU . 5.4 t -107.92 -64.91 1.55 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.561 0 O-C-N 124.986 1.429 . . . . 0.0 109.292 179.901 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -53.67 -9.98 1.37 Allowed Glycine 0 C--N 1.345 1.078 0 N-CA-C 109.338 -1.505 . . . . 0.0 109.338 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.487 ' H ' ' C ' ' B' ' 29' ' ' VAL . 1.0 OUTLIER -58.3 114.21 2.31 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.003 1.061 . . . . 0.0 109.285 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . 0.417 HH11 ' HD3' ' B' ' 32' ' ' ARG . 2.0 mmm-85 . . . . . 0 C--N 1.346 0.43 0 O-C-N 124.934 1.396 . . . . 0.0 109.324 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.452 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 3.3 ttp . . . . . 0 C--O 1.24 0.557 0 CA-C-O 118.435 -0.793 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -51.53 -35.07 39.14 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.957 1.411 . . . . 0.0 109.238 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.85 -14.64 31.42 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.966 1.417 . . . . 0.0 109.234 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.452 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -78.31 -45.46 26.46 Favored 'Isoleucine or valine' 0 C--O 1.24 0.581 0 O-C-N 124.958 1.412 . . . . 0.0 109.267 179.984 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.6 -35.85 61.31 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.022 1.452 . . . . 0.0 109.365 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.436 ' O ' ' CG ' ' A' ' 10' ' ' MET . 2.9 mtpt -86.65 -31.73 20.93 Favored 'General case' 0 C--O 1.241 0.622 0 O-C-N 124.948 1.405 . . . . 0.0 109.268 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 27.2 tptt -51.53 -44.82 62.74 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 124.926 1.391 . . . . 0.0 109.261 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' MET . . . . . 0.558 ' CE ' HD11 ' B' ' 4' ' ' ILE . 2.2 ptp -74.74 -22.19 58.94 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 124.973 1.42 . . . . 0.0 109.249 -179.934 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.417 ' HB2' ' O ' ' A' ' 6' ' ' LYS . 28.6 mt-30 -72.76 -30.93 64.52 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.065 1.478 . . . . 0.0 109.32 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.436 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -80.18 -35.17 36.78 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 125.069 1.481 . . . . 0.0 109.283 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.417 ' CD2' ' HE3' ' B' ' 12' ' ' LYS . 11.7 mt -77.55 -26.93 51.37 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.913 1.383 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.619 ' CD ' ' HH ' ' A' ' 16' ' ' TYR . 7.5 mttt -75.74 -36.88 59.78 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.915 1.384 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.403 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -71.74 -41.47 68.44 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.038 1.461 . . . . 0.0 109.326 179.96 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -67.34 -35.86 80.25 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.019 1.449 . . . . 0.0 109.305 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.7 t-20 -61.03 -50.28 73.96 Favored 'General case' 0 C--O 1.241 0.617 0 O-C-N 124.992 1.433 . . . . 0.0 109.206 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . 0.619 ' HH ' ' CD ' ' A' ' 12' ' ' LYS . 1.0 OUTLIER -65.01 -36.78 85.51 Favored 'General case' 0 C--O 1.241 0.618 0 O-C-N 124.94 1.4 . . . . 0.0 109.269 -179.752 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -68.86 -33.45 73.83 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.969 1.418 . . . . 0.0 109.331 -179.549 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 44.9 mt -77.3 -50.05 13.68 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.038 1.462 . . . . 0.0 109.251 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . 0.448 ' O ' ' CB ' ' A' ' 23' ' ' ALA . 1.6 mt-10 -59.24 -28.11 66.39 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.999 1.437 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 34.4 m-20 -71.56 -26.85 62.8 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.037 1.461 . . . . 0.0 109.335 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -87.93 -37.33 16.52 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.007 1.442 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.57 HG11 ' CD1' ' B' ' 25' ' ' LEU . 47.8 t -76.74 -42.49 33.83 Favored 'Isoleucine or valine' 0 C--O 1.24 0.596 0 O-C-N 125.055 1.472 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.448 ' CB ' ' O ' ' A' ' 19' ' ' GLU . . . -64.98 -20.14 66.34 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.973 1.42 . . . . 0.0 109.236 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 4.3 mtt85 -95.16 -14.51 24.07 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.005 1.44 . . . . 0.0 109.388 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.504 HD12 ' HZ3' ' B' ' 26' ' ' LYS . 55.2 mt -100.06 -36.78 9.23 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 124.956 1.41 . . . . 0.0 109.307 179.927 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.503 ' CG ' ' O ' ' A' ' 22' ' ' VAL . 0.2 OUTLIER -57.31 -28.73 63.33 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.028 1.455 . . . . 0.0 109.266 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 3.4 ttpp -66.28 -12.46 56.54 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.991 1.432 . . . . 0.0 109.339 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.506 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.6 OUTLIER -107.37 -32.25 7.83 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.038 1.461 . . . . 0.0 109.359 179.919 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.57 HG11 ' CD2' ' B' ' 28' ' ' LEU . 11.2 t -107.41 -67.43 1.13 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.574 0 O-C-N 125.026 1.454 . . . . 0.0 109.337 179.895 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 26' ' ' LYS . . . -52.36 -10.67 0.92 Allowed Glycine 0 C--N 1.346 1.097 0 N-CA-C 109.313 -1.515 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.498 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.7 OUTLIER -60.79 162.86 6.21 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 124.956 1.033 . . . . 0.0 109.292 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.389 0 O-C-N 125.036 1.46 . . . . 0.0 109.308 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 1' ' ' MET . . . . . 0.425 ' HA ' HG13 ' B' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.24 0.575 0 CA-C-O 118.408 -0.806 . . . . 0.0 109.366 . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 -52.46 -35.23 51.99 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.012 1.445 . . . . 0.0 109.252 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.53 -17.32 28.82 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.061 1.475 . . . . 0.0 109.269 -179.909 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 4' ' ' ILE . . . . . 0.558 HD11 ' CE ' ' A' ' 8' ' ' MET . 1.0 OUTLIER -74.17 -46.82 43.75 Favored 'Isoleucine or valine' 0 C--O 1.24 0.57 0 O-C-N 125.0 1.437 . . . . 0.0 109.348 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.88 -33.64 62.17 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.95 1.407 . . . . 0.0 109.307 -179.927 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 3.3 mttm -89.01 -27.78 20.64 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.009 1.443 . . . . 0.0 109.385 179.893 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 20.0 tptt -55.7 -48.62 74.81 Favored 'General case' 0 C--O 1.241 0.63 0 O-C-N 124.931 1.394 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 8' ' ' MET . . . . . 0.45 ' CE ' HD11 ' A' ' 4' ' ' ILE . 0.0 OUTLIER -66.62 -25.51 66.63 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.994 1.434 . . . . 0.0 109.388 179.959 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 40.8 mt-30 -79.11 -24.19 43.57 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 125.007 1.442 . . . . 0.0 109.324 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -80.6 -39.33 27.71 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.004 1.44 . . . . 0.0 109.3 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.416 ' CD1' ' HG3' ' A' ' 12' ' ' LYS . 10.1 mt -77.14 -27.23 53.82 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.045 1.466 . . . . 0.0 109.322 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 12' ' ' LYS . . . . . 0.417 ' HE3' ' CD2' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -76.84 -33.01 57.94 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.968 1.418 . . . . 0.0 109.323 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 13' ' ' LEU . . . . . 0.442 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.31 -45.43 39.76 Favored 'General case' 0 C--O 1.239 0.516 0 O-C-N 125.014 1.446 . . . . 0.0 109.292 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -62.1 -32.42 72.98 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 125.017 1.448 . . . . 0.0 109.255 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.9 t-20 -63.98 -50.56 68.08 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.117 1.511 . . . . 0.0 109.257 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 16' ' ' TYR . . . . . . . . . . . . . 3.7 m-85 -61.51 -33.52 73.94 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.016 1.447 . . . . 0.0 109.272 -179.776 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -73.03 -35.26 66.72 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.024 1.453 . . . . 0.0 109.298 -179.505 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 56.8 mt -71.41 -37.27 71.52 Favored 'General case' 0 C--O 1.239 0.527 0 O-C-N 124.996 1.435 . . . . 0.0 109.365 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.71 -49.89 64.58 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.027 1.454 . . . . 0.0 109.261 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 20' ' ' ASN . . . . . 0.451 ' O ' ' CD ' ' B' ' 24' ' ' ARG . 20.5 m-80 -62.8 -31.87 72.94 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.002 1.439 . . . . 0.0 109.343 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -78.99 -29.78 43.94 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.994 1.433 . . . . 0.0 109.284 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 22' ' ' VAL . . . . . 0.428 ' CG2' HG23 ' A' ' 22' ' ' VAL . 2.3 t -78.1 -43.32 27.89 Favored 'Isoleucine or valine' 0 C--O 1.239 0.519 0 O-C-N 124.961 1.413 . . . . 0.0 109.341 179.911 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.18 -17.8 63.85 Favored 'General case' 0 C--O 1.241 0.605 0 O-C-N 125.034 1.459 . . . . 0.0 109.264 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 24' ' ' ARG . . . . . 0.451 ' CD ' ' O ' ' B' ' 20' ' ' ASN . 0.0 OUTLIER -94.05 -24.72 17.49 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.004 1.44 . . . . 0.0 109.368 -180.0 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 25' ' ' LEU . . . . . 0.57 ' CD1' HG11 ' A' ' 22' ' ' VAL . 38.2 mt -87.41 -38.38 16.19 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.94 1.4 . . . . 0.0 109.341 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 26' ' ' LYS . . . . . 0.591 ' HA ' ' CE ' ' B' ' 26' ' ' LYS . 0.0 OUTLIER -63.35 -25.2 68.19 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.962 1.414 . . . . 0.0 109.303 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.18 -11.82 59.7 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 124.953 1.408 . . . . 0.0 109.325 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 28' ' ' LEU . . . . . 0.57 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.65 -34.32 7.77 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 125.003 1.439 . . . . 0.0 109.292 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 29' ' ' VAL . . . . . 0.52 ' C ' ' H ' ' B' ' 31' ' ' GLU . 6.2 t -107.8 -60.18 3.0 Favored 'Isoleucine or valine' 0 C--O 1.24 0.569 0 O-C-N 124.986 1.429 . . . . 0.0 109.321 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -61.77 -1.57 2.84 Favored Glycine 0 C--N 1.346 1.108 0 N-CA-C 109.264 -1.534 . . . . 0.0 109.264 -179.947 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.52 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.0 OUTLIER -51.9 166.55 0.14 Allowed 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.999 1.058 . . . . 0.0 109.253 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 1.5 mmm180 . . . . . 0 C--N 1.346 0.422 0 O-C-N 124.956 1.41 . . . . 0.0 109.298 -179.996 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.439 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.24 0.567 0 CA-C-O 118.415 -0.802 . . . . 0.0 109.285 . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -52.45 -34.98 51.23 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 124.953 1.408 . . . . 0.0 109.32 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.46 -14.15 33.37 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.965 1.415 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.439 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -78.75 -45.67 24.94 Favored 'Isoleucine or valine' 0 C--O 1.24 0.591 0 O-C-N 125.008 1.443 . . . . 0.0 109.369 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.34 -35.48 60.28 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.976 1.423 . . . . 0.0 109.308 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.454 ' O ' ' CG ' ' A' ' 10' ' ' MET . 3.4 mtpp -85.59 -31.92 22.37 Favored 'General case' 0 C--O 1.239 0.506 0 O-C-N 124.913 1.383 . . . . 0.0 109.299 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 15.5 tptm -50.92 -43.82 60.06 Favored 'General case' 0 C--O 1.239 0.516 0 O-C-N 125.051 1.47 . . . . 0.0 109.293 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -76.17 -20.56 57.43 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.944 1.402 . . . . 0.0 109.273 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 28.1 mt-30 -76.07 -28.6 57.67 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.041 1.463 . . . . 0.0 109.346 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.454 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.4 OUTLIER -79.33 -36.47 39.46 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.933 1.396 . . . . 0.0 109.343 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.559 ' CD2' ' HD3' ' B' ' 12' ' ' LYS . 31.4 mt -76.9 -28.95 55.52 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.914 1.384 . . . . 0.0 109.295 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.617 ' CD ' ' HH ' ' A' ' 16' ' ' TYR . 0.3 OUTLIER -76.21 -33.62 59.26 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.965 1.416 . . . . 0.0 109.305 -179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.404 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -70.76 -39.41 73.27 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.06 1.475 . . . . 0.0 109.315 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -69.93 -30.79 68.28 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.999 1.437 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.9 t-20 -63.23 -48.57 77.71 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 125.007 1.442 . . . . 0.0 109.281 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . 0.617 ' HH ' ' CD ' ' A' ' 12' ' ' LYS . 2.1 m-85 -61.57 -37.2 82.96 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.025 1.453 . . . . 0.0 109.248 -179.783 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.77 -33.38 70.72 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 124.997 1.436 . . . . 0.0 109.321 -179.529 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.407 ' HB2' HD11 ' B' ' 18' ' ' LEU . 47.1 mt -76.06 -45.07 36.01 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 124.959 1.412 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -62.86 -35.56 80.37 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.016 1.447 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.493 ' O ' ' CD ' ' A' ' 24' ' ' ARG . 40.4 m-20 -69.75 -26.51 64.34 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 125.037 1.461 . . . . 0.0 109.315 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -83.01 -34.79 26.22 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.997 1.436 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.414 ' O ' ' HB2' ' A' ' 26' ' ' LYS . 65.0 t -78.44 -42.06 25.99 Favored 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 125.008 1.443 . . . . 0.0 109.326 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -67.46 -16.72 64.37 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.024 1.452 . . . . 0.0 109.245 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . 0.493 ' CD ' ' O ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -97.77 -25.57 15.02 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 124.986 1.429 . . . . 0.0 109.334 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 54.9 mt -88.31 -35.22 17.34 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 124.967 1.417 . . . . 0.0 109.277 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.555 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -59.47 -25.58 64.53 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.018 1.449 . . . . 0.0 109.305 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 1.8 ttmm -78.68 -12.56 60.03 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.039 1.462 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.556 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -108.95 -34.27 6.68 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.977 1.423 . . . . 0.0 109.357 179.925 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.552 HG11 ' CD2' ' B' ' 28' ' ' LEU . 6.8 t -109.27 -62.12 2.27 Favored 'Isoleucine or valine' 0 C--O 1.239 0.54 0 O-C-N 125.031 1.457 . . . . 0.0 109.342 179.93 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . 0.458 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -52.57 -10.05 0.85 Allowed Glycine 0 C--N 1.346 1.115 0 N-CA-C 109.343 -1.503 . . . . 0.0 109.343 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.505 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -58.85 159.16 7.22 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 124.984 1.049 . . . . 0.0 109.338 179.923 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.346 0.417 0 O-C-N 125.004 1.44 . . . . 0.0 109.335 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 1' ' ' MET . . . . . 0.536 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 7.3 ttp . . . . . 0 C--O 1.239 0.524 0 CA-C-O 118.423 -0.799 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 2' ' ' ASP . . . . . 0.488 ' HA ' ' CD ' ' B' ' 5' ' ' LYS . 1.2 m-20 -47.73 -26.44 1.57 Allowed 'General case' 0 C--O 1.24 0.587 0 O-C-N 124.985 1.428 . . . . 0.0 109.256 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -101.76 -20.41 14.96 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 125.029 1.456 . . . . 0.0 109.265 -179.936 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 4' ' ' ILE . . . . . 0.536 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.8 OUTLIER -73.03 -43.4 58.63 Favored 'Isoleucine or valine' 0 C--O 1.239 0.501 0 O-C-N 124.972 1.42 . . . . 0.0 109.306 -179.952 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . 0.488 ' CD ' ' HA ' ' B' ' 2' ' ' ASP . 0.0 OUTLIER -59.98 -32.04 70.47 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.02 1.45 . . . . 0.0 109.306 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 9.9 mttt -90.11 -27.79 19.41 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 125.027 1.454 . . . . 0.0 109.344 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . 0.483 ' HZ1' HD12 ' B' ' 11' ' ' LEU . 8.6 tptp -57.94 -49.22 77.52 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 124.982 1.426 . . . . 0.0 109.24 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 8' ' ' MET . . . . . 0.412 ' O ' ' HB2' ' B' ' 12' ' ' LYS . 0.0 OUTLIER -63.75 -25.01 68.0 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.071 1.482 . . . . 0.0 109.302 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 53.9 mt-30 -83.31 -22.6 32.88 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.968 1.418 . . . . 0.0 109.256 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -79.32 -36.76 39.06 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.971 1.419 . . . . 0.0 109.307 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.516 ' CD2' ' HZ1' ' A' ' 12' ' ' LYS . 58.8 mt -77.71 -28.0 50.82 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.04 1.463 . . . . 0.0 109.283 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 12' ' ' LYS . . . . . 0.605 ' CG ' ' HH ' ' B' ' 16' ' ' TYR . 0.1 OUTLIER -78.12 -39.16 42.11 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 124.979 1.425 . . . . 0.0 109.4 179.933 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 13' ' ' LEU . . . . . 0.544 ' HA ' ' CD2' ' B' ' 16' ' ' TYR . 1.5 tm? -66.83 -40.94 88.13 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.013 1.446 . . . . 0.0 109.375 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.37 -31.0 70.06 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.976 1.423 . . . . 0.0 109.39 179.91 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.0 t-20 -63.33 -48.57 77.47 Favored 'General case' 0 C--O 1.239 0.521 0 O-C-N 125.031 1.457 . . . . 0.0 109.334 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 16' ' ' TYR . . . . . 0.605 ' HH ' ' CG ' ' B' ' 12' ' ' LYS . 1.3 m-85 -58.21 -39.77 79.87 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.977 1.423 . . . . 0.0 109.255 -179.816 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -70.43 -39.14 74.58 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 124.965 1.415 . . . . 0.0 109.356 -179.547 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 18' ' ' LEU . . . . . 0.407 HD11 ' HB2' ' A' ' 18' ' ' LEU . 77.4 mt -69.32 -37.26 77.66 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.033 1.458 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -69.95 -50.88 37.57 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.995 1.435 . . . . 0.0 109.324 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 11.3 m-80 -61.73 -30.45 70.78 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.033 1.458 . . . . 0.0 109.355 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -81.0 -32.97 34.03 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 124.905 1.378 . . . . 0.0 109.331 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.39 -37.69 25.56 Favored 'Isoleucine or valine' 0 C--O 1.24 0.566 0 O-C-N 125.009 1.443 . . . . 0.0 109.261 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.8 -20.27 63.47 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.969 1.418 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -90.03 -27.55 19.65 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.027 1.454 . . . . 0.0 109.249 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 25' ' ' LEU . . . . . 0.485 HD12 ' HZ3' ' A' ' 26' ' ' LYS . 34.7 mt -86.63 -39.01 16.52 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 125.015 1.447 . . . . 0.0 109.313 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 mtpt -63.3 -25.34 68.26 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.001 1.438 . . . . 0.0 109.314 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.99 -10.42 59.71 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.036 1.46 . . . . 0.0 109.299 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 28' ' ' LEU . . . . . 0.552 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.32 -35.08 7.65 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 125.05 1.469 . . . . 0.0 109.23 -179.918 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 29' ' ' VAL . . . . . 0.556 HG11 ' CD2' ' A' ' 28' ' ' LEU . 12.1 t -108.23 -64.8 1.58 Allowed 'Isoleucine or valine' 0 C--O 1.241 0.628 0 O-C-N 124.94 1.4 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -56.01 -6.5 1.35 Allowed Glycine 0 C--N 1.345 1.074 0 N-CA-C 109.264 -1.535 . . . . 0.0 109.264 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.528 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.2 OUTLIER -70.49 119.81 15.21 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.027 1.075 . . . . 0.0 109.302 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . 0.499 ' H ' ' HD3' ' B' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.45 0 O-C-N 124.982 1.426 . . . . 0.0 109.318 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.456 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 2.9 ttp . . . . . 0 C--O 1.241 0.608 0 CA-C-O 118.397 -0.811 . . . . 0.0 109.23 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -52.55 -35.28 53.35 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.993 1.433 . . . . 0.0 109.319 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.33 -14.56 32.87 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.0 1.437 . . . . 0.0 109.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.504 ' CG2' HG23 ' B' ' 4' ' ' ILE . 0.9 OUTLIER -76.73 -46.05 31.25 Favored 'Isoleucine or valine' 0 C--O 1.24 0.555 0 O-C-N 125.009 1.443 . . . . 0.0 109.278 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.408 ' O ' ' HG3' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -54.9 -34.55 63.19 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 124.98 1.425 . . . . 0.0 109.302 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.409 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -86.82 -32.69 20.17 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.027 1.454 . . . . 0.0 109.282 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.568 ' CG ' ' HE3' ' B' ' 8' ' ' MET . 7.1 tptp -52.57 -49.54 64.77 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.03 1.456 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 7.3 ptt? -68.89 -25.95 64.87 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.992 1.433 . . . . 0.0 109.281 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.409 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 23.6 mt-30 -74.14 -25.67 59.88 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.996 1.435 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.2 mtt -79.69 -39.49 31.16 Favored 'General case' 0 C--O 1.241 0.612 0 O-C-N 124.966 1.416 . . . . 0.0 109.258 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.535 ' CD1' ' HG2' ' B' ' 12' ' ' LYS . 23.1 mt -77.71 -26.8 50.39 Favored 'General case' 0 C--O 1.241 0.636 0 O-C-N 124.935 1.397 . . . . 0.0 109.322 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.507 ' HG2' ' CZ ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -76.15 -30.9 58.32 Favored 'General case' 0 C--O 1.241 0.617 0 O-C-N 124.944 1.402 . . . . 0.0 109.257 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.62 -41.42 46.0 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 124.973 1.421 . . . . 0.0 109.338 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -66.94 -31.42 71.98 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.005 1.441 . . . . 0.0 109.26 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 7.3 t-20 -62.52 -49.17 76.38 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.982 1.426 . . . . 0.0 109.35 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . 0.507 ' CZ ' ' HG2' ' A' ' 12' ' ' LYS . 7.3 m-30 -61.66 -36.93 82.23 Favored 'General case' 0 C--O 1.241 0.628 0 O-C-N 125.048 1.468 . . . . 0.0 109.277 -179.794 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.36 -33.77 69.86 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.967 1.417 . . . . 0.0 109.288 -179.548 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.421 ' HB2' HD11 ' B' ' 18' ' ' LEU . 41.7 mt -76.73 -44.51 33.01 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 124.925 1.391 . . . . 0.0 109.251 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.14 -36.03 80.56 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.038 1.461 . . . . 0.0 109.26 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 17.9 m-20 -70.17 -26.8 64.08 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.987 1.429 . . . . 0.0 109.242 -179.891 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 -83.61 -37.51 22.79 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.034 1.459 . . . . 0.0 109.287 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 52.9 t -77.77 -37.53 23.98 Favored 'Isoleucine or valine' 0 C--O 1.24 0.579 0 O-C-N 124.988 1.43 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.74 -25.21 66.39 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.005 1.44 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.4 mtp180 -88.15 -28.87 20.96 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.004 1.44 . . . . 0.0 109.294 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.539 ' CD2' ' HB ' ' B' ' 29' ' ' VAL . 72.5 mt -82.71 -37.33 24.88 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.989 1.431 . . . . 0.0 109.267 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.565 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.87 -23.5 60.98 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.977 1.423 . . . . 0.0 109.351 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -79.11 -10.01 59.71 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.018 1.449 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.468 HD23 HG11 ' B' ' 29' ' ' VAL . 0.2 OUTLIER -111.33 -36.11 5.66 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 124.974 1.421 . . . . 0.0 109.312 -179.956 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.525 ' C ' ' H ' ' A' ' 31' ' ' GLU . 7.2 t -109.71 -58.36 3.73 Favored 'Isoleucine or valine' 0 C--O 1.24 0.561 0 O-C-N 125.085 1.491 . . . . 0.0 109.307 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . 0.499 ' CA ' ' HE2' ' A' ' 26' ' ' LYS . . . -54.35 -7.56 0.91 Allowed Glycine 0 C--N 1.346 1.107 0 N-CA-C 109.321 -1.512 . . . . 0.0 109.321 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.525 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.0 OUTLIER -78.84 104.72 9.67 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.999 1.058 . . . . 0.0 109.329 179.947 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.593 ' CD ' ' H ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.404 0 O-C-N 124.991 1.432 . . . . 0.0 109.283 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 1' ' ' MET . . . . . 0.495 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 3.8 ttm . . . . . 0 C--O 1.239 0.538 0 CA-C-O 118.441 -0.79 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -53.0 -34.31 55.68 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.967 1.417 . . . . 0.0 109.334 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.99 -14.0 30.15 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.931 1.394 . . . . 0.0 109.332 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 4' ' ' ILE . . . . . 0.504 HG23 ' CG2' ' A' ' 4' ' ' ILE . 0.6 OUTLIER -74.03 -47.49 42.01 Favored 'Isoleucine or valine' 0 C--O 1.24 0.571 0 O-C-N 125.012 1.445 . . . . 0.0 109.298 179.98 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . 0.461 ' CE ' ' C ' ' B' ' 1' ' ' MET . 0.0 OUTLIER -58.13 -31.74 67.48 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.983 1.427 . . . . 0.0 109.289 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -86.66 -29.31 22.59 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 124.954 1.409 . . . . 0.0 109.309 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 14.9 tptm -55.27 -45.83 76.14 Favored 'General case' 0 C--O 1.239 0.521 0 O-C-N 124.961 1.413 . . . . 0.0 109.32 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 8' ' ' MET . . . . . 0.568 ' HE3' ' CG ' ' A' ' 7' ' ' LYS . 4.0 ptp -69.47 -22.79 63.6 Favored 'General case' 0 C--O 1.238 0.485 0 O-C-N 125.076 1.485 . . . . 0.0 109.377 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 31.3 mt-30 -81.42 -24.7 36.73 Favored 'General case' 0 C--O 1.241 0.636 0 O-C-N 125.039 1.462 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.19 -37.98 27.79 Favored 'General case' 0 C--O 1.239 0.503 0 O-C-N 125.019 1.449 . . . . 0.0 109.263 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 71.0 mt -77.45 -26.02 51.1 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 125.025 1.453 . . . . 0.0 109.353 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 12' ' ' LYS . . . . . 0.546 ' HZ2' ' HZ2' ' A' ' 7' ' ' LYS . 2.4 mmtp -77.51 -37.22 51.49 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 124.996 1.435 . . . . 0.0 109.272 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 13' ' ' LEU . . . . . 0.51 ' HA ' ' CD2' ' B' ' 16' ' ' TYR . 0.7 OUTLIER -70.17 -43.64 70.41 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.003 1.44 . . . . 0.0 109.274 -179.953 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.41 -34.57 78.03 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 124.963 1.415 . . . . 0.0 109.337 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.8 t-20 -60.35 -49.56 77.1 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 125.054 1.472 . . . . 0.0 109.297 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 16' ' ' TYR . . . . . 0.51 ' CD2' ' HA ' ' B' ' 13' ' ' LEU . 2.7 m-85 -56.19 -43.32 78.34 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 125.001 1.438 . . . . 0.0 109.293 -179.785 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.08 -42.16 89.74 Favored 'General case' 0 C--O 1.241 0.643 0 O-C-N 125.031 1.457 . . . . 0.0 109.226 -179.51 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 18' ' ' LEU . . . . . 0.421 HD11 ' HB2' ' A' ' 18' ' ' LEU . 83.7 mt -66.05 -37.42 85.8 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.961 1.413 . . . . 0.0 109.339 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -68.21 -52.77 30.49 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.998 1.436 . . . . 0.0 109.27 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 12.6 m-20 -60.96 -32.88 72.41 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.016 1.447 . . . . 0.0 109.285 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 47.9 tt0 -77.5 -31.52 53.63 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.995 1.434 . . . . 0.0 109.23 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.1 t -79.12 -37.29 19.19 Favored 'Isoleucine or valine' 0 C--O 1.24 0.587 0 O-C-N 124.973 1.421 . . . . 0.0 109.318 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.95 -21.1 63.29 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.001 1.438 . . . . 0.0 109.326 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 36.8 mtt85 -90.35 -30.53 17.38 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.977 1.423 . . . . 0.0 109.292 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 25' ' ' LEU . . . . . 0.506 HD12 ' HZ3' ' A' ' 26' ' ' LYS . 62.3 mt -82.24 -38.61 24.23 Favored 'General case' 0 C--O 1.241 0.607 0 O-C-N 124.925 1.39 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 26' ' ' LYS . . . . . 0.494 ' HA ' ' H ' ' B' ' 30' ' ' GLY . 1.9 mmpt? -59.28 -21.89 60.35 Favored 'General case' 0 C--O 1.241 0.637 0 O-C-N 124.976 1.423 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.43 -9.61 59.36 Favored 'General case' 0 C--O 1.239 0.522 0 O-C-N 124.952 1.407 . . . . 0.0 109.334 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 28' ' ' LEU . . . . . 0.454 HD23 HG11 ' A' ' 29' ' ' VAL . 0.2 OUTLIER -111.93 -36.34 5.43 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 125.03 1.456 . . . . 0.0 109.282 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 29' ' ' VAL . . . . . 0.543 ' C ' ' H ' ' B' ' 31' ' ' GLU . 6.5 t -109.37 -58.79 3.56 Favored 'Isoleucine or valine' 0 C--O 1.241 0.626 0 O-C-N 125.03 1.456 . . . . 0.0 109.378 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.581 ' C ' ' H ' ' B' ' 32' ' ' ARG . . . -55.8 -5.11 0.81 Allowed Glycine 0 C--N 1.345 1.054 0 N-CA-C 109.307 -1.517 . . . . 0.0 109.307 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.543 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.2 OUTLIER -73.49 25.95 0.07 Allowed 'General case' 0 C--O 1.24 0.581 0 O-C-N 124.909 1.006 . . . . 0.0 109.35 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . 0.581 ' H ' ' C ' ' B' ' 30' ' ' GLY . 0.3 OUTLIER . . . . . 0 C--N 1.345 0.371 0 O-C-N 125.027 1.455 . . . . 0.0 109.281 -179.932 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.476 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 3.4 ttp . . . . . 0 C--O 1.239 0.546 0 CA-C-O 118.407 -0.806 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -52.01 -35.99 48.52 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 124.943 1.402 . . . . 0.0 109.342 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.21 -14.31 33.69 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 124.962 1.414 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.476 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 0.9 OUTLIER -77.33 -46.35 28.33 Favored 'Isoleucine or valine' 0 C--O 1.24 0.597 0 O-C-N 124.924 1.39 . . . . 0.0 109.284 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.15 -34.6 63.92 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 124.989 1.43 . . . . 0.0 109.239 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.45 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 11.0 mmmm -86.25 -31.15 21.82 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 124.979 1.425 . . . . 0.0 109.311 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.8 tppp? -52.88 -52.55 57.07 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.024 1.453 . . . . 0.0 109.223 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' MET . . . . . 0.485 ' O ' ' HB3' ' A' ' 12' ' ' LYS . 5.3 ptt? -67.54 -27.96 67.4 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.014 1.446 . . . . 0.0 109.385 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.45 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 19.5 mt-30 -75.66 -25.75 57.06 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.013 1.445 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.444 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.7 OUTLIER -81.12 -41.77 21.97 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 125.101 1.5 . . . . 0.0 109.279 -179.965 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 92.6 mt -78.27 -25.19 46.65 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.063 1.477 . . . . 0.0 109.299 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.529 ' HD3' ' CE2' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -76.1 -32.1 59.03 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 124.996 1.435 . . . . 0.0 109.302 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -76.79 -43.18 37.82 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.05 1.469 . . . . 0.0 109.313 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.39 -30.89 71.36 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.013 1.446 . . . . 0.0 109.324 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 8.1 t-20 -62.11 -49.84 74.31 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 125.021 1.451 . . . . 0.0 109.319 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . 0.529 ' CE2' ' HD3' ' A' ' 12' ' ' LYS . 9.1 m-30 -60.54 -37.12 80.19 Favored 'General case' 0 C--O 1.241 0.616 0 O-C-N 125.007 1.442 . . . . 0.0 109.232 -179.77 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.35 -34.03 70.11 Favored 'General case' 0 C--O 1.24 0.591 0 O-C-N 124.921 1.388 . . . . 0.0 109.331 -179.566 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 29.7 mt -77.15 -45.54 26.42 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 124.989 1.431 . . . . 0.0 109.33 179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -63.85 -37.4 87.24 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.003 1.44 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 23.4 m-20 -68.79 -28.4 66.73 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.023 1.452 . . . . 0.0 109.226 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -83.4 -39.05 21.14 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 125.041 1.463 . . . . 0.0 109.286 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.416 ' CG2' HG21 ' B' ' 22' ' ' VAL . 40.9 t -76.43 -39.49 33.75 Favored 'Isoleucine or valine' 0 C--O 1.24 0.581 0 O-C-N 125.005 1.441 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.63 -23.17 66.13 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 124.958 1.411 . . . . 0.0 109.288 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 25.9 mtt-85 -89.95 -28.13 19.35 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 125.025 1.453 . . . . 0.0 109.255 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.401 HD11 ' HB3' ' B' ' 25' ' ' LEU . 71.2 mt -84.91 -36.74 21.27 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.96 1.413 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.56 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.4 -27.16 64.02 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.996 1.435 . . . . 0.0 109.254 -179.944 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -79.57 -11.7 59.87 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.96 1.413 . . . . 0.0 109.317 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.551 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -107.53 -34.56 7.0 Favored 'General case' 0 C--O 1.241 0.633 0 O-C-N 125.025 1.453 . . . . 0.0 109.272 -179.955 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.536 HG11 ' CD2' ' B' ' 28' ' ' LEU . 6.2 t -110.22 -63.31 1.93 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 124.926 1.391 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -53.25 -8.54 0.75 Allowed Glycine 0 CA--C 1.531 1.055 0 N-CA-C 109.24 -1.544 . . . . 0.0 109.24 -179.928 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.527 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.3 tt0 -58.71 156.38 11.11 Favored 'General case' 0 C--O 1.238 0.482 0 O-C-N 125.022 1.072 . . . . 0.0 109.235 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.4 0 O-C-N 125.012 1.445 . . . . 0.0 109.344 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 1' ' ' MET . . . . . 0.577 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--O 1.24 0.559 0 CA-C-O 118.417 -0.801 . . . . 0.0 109.308 . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 2' ' ' ASP . . . . . 0.475 ' HA ' ' CD ' ' B' ' 5' ' ' LYS . 0.4 OUTLIER -46.88 -26.7 1.04 Allowed 'General case' 0 C--O 1.239 0.537 0 O-C-N 125.002 1.439 . . . . 0.0 109.309 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -102.27 -19.95 14.84 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 124.969 1.418 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 4' ' ' ILE . . . . . 0.577 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.8 OUTLIER -73.46 -43.13 56.15 Favored 'Isoleucine or valine' 0 C--O 1.24 0.557 0 O-C-N 125.011 1.444 . . . . 0.0 109.321 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . 0.475 ' CD ' ' HA ' ' B' ' 2' ' ' ASP . 0.0 OUTLIER -60.62 -31.79 70.95 Favored 'General case' 0 C--O 1.241 0.612 0 O-C-N 125.03 1.456 . . . . 0.0 109.279 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 6' ' ' LYS . . . . . 0.414 ' O ' ' CG ' ' B' ' 10' ' ' MET . 22.4 mttt -89.69 -27.04 20.37 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.031 1.457 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . 0.456 ' HZ3' HD12 ' B' ' 11' ' ' LEU . 7.7 tptt -55.21 -50.92 68.17 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 124.956 1.41 . . . . 0.0 109.295 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 8' ' ' MET . . . . . 0.427 ' O ' ' HB3' ' B' ' 12' ' ' LYS . 0.0 OUTLIER -64.51 -26.08 68.27 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.074 1.484 . . . . 0.0 109.224 -179.883 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 58.6 mt-30 -80.14 -23.55 41.05 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 125.027 1.454 . . . . 0.0 109.266 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 10' ' ' MET . . . . . 0.414 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.4 OUTLIER -81.0 -41.88 22.04 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.965 1.416 . . . . 0.0 109.294 -179.976 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.456 HD12 ' HZ3' ' B' ' 7' ' ' LYS . 5.7 mt -78.3 -24.63 46.61 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 125.016 1.447 . . . . 0.0 109.302 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 12' ' ' LYS . . . . . 0.533 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.1 OUTLIER -75.79 -33.21 60.13 Favored 'General case' 0 C--O 1.241 0.62 0 O-C-N 124.98 1.425 . . . . 0.0 109.245 -179.952 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 13' ' ' LEU . . . . . 0.428 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.1 OUTLIER -76.05 -44.22 40.12 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 124.998 1.436 . . . . 0.0 109.336 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -63.7 -33.13 74.96 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.019 1.449 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 4.8 t-20 -60.99 -49.9 75.58 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.94 1.4 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 16' ' ' TYR . . . . . 0.533 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 8.3 m-30 -59.94 -37.14 78.66 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.008 1.442 . . . . 0.0 109.328 -179.85 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.59 -39.99 70.19 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.947 1.405 . . . . 0.0 109.327 -179.598 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 77.8 mt -67.67 -38.37 83.67 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 125.024 1.452 . . . . 0.0 109.26 179.985 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 2.7 tm-20 -66.12 -53.08 42.35 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.06 1.475 . . . . 0.0 109.334 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 25.9 m-20 -61.66 -29.87 70.35 Favored 'General case' 0 C--O 1.239 0.505 0 O-C-N 125.015 1.447 . . . . 0.0 109.343 179.926 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 37.3 tt0 -80.0 -32.41 39.7 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.029 1.456 . . . . 0.0 109.232 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 22' ' ' VAL . . . . . 0.416 HG21 ' CG2' ' A' ' 22' ' ' VAL . 2.0 t -77.54 -38.7 26.42 Favored 'Isoleucine or valine' 0 C--O 1.24 0.58 0 O-C-N 125.014 1.446 . . . . 0.0 109.278 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.25 -21.37 63.92 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.965 1.416 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 -89.6 -26.85 20.57 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 125.026 1.454 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 25' ' ' LEU . . . . . 0.516 HD12 ' HZ3' ' A' ' 26' ' ' LYS . 39.7 mt -85.46 -39.33 17.63 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.957 1.411 . . . . 0.0 109.27 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 2.5 mmpt? -62.02 -26.61 68.34 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 124.984 1.428 . . . . 0.0 109.299 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 1.5 ttmm -80.52 -11.05 59.72 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.918 1.386 . . . . 0.0 109.333 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 28' ' ' LEU . . . . . 0.536 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -107.28 -34.29 7.15 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.996 1.435 . . . . 0.0 109.279 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 29' ' ' VAL . . . . . 0.551 HG11 ' CD2' ' A' ' 28' ' ' LEU . 7.7 t -109.82 -64.3 1.71 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.573 0 O-C-N 124.978 1.424 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -53.51 -8.54 0.85 Allowed Glycine 0 C--N 1.346 1.101 0 N-CA-C 109.324 -1.51 . . . . 0.0 109.324 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.527 ' H ' ' C ' ' B' ' 29' ' ' VAL . 1.1 tt0 -59.32 95.61 0.03 OUTLIER 'General case' 0 C--O 1.241 0.608 0 O-C-N 124.974 1.044 . . . . 0.0 109.353 179.924 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . 0.502 ' HE ' ' N ' ' B' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.344 0.359 0 O-C-N 124.962 1.414 . . . . 0.0 109.256 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.516 ' HE3' ' CG ' ' A' ' 5' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--O 1.239 0.523 0 CA-C-O 118.399 -0.81 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -51.95 -40.06 60.23 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.078 1.486 . . . . 0.0 109.291 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -86.14 -15.58 40.62 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.989 1.43 . . . . 0.0 109.304 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.56 ' CG2' HG23 ' B' ' 4' ' ' ILE . 1.0 OUTLIER -77.56 -45.73 28.47 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 125.029 1.456 . . . . 0.0 109.268 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.516 ' CG ' ' HE3' ' A' ' 1' ' ' MET . 0.2 OUTLIER -52.75 -35.54 56.33 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.011 1.445 . . . . 0.0 109.263 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.475 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 2.6 mtpp -84.93 -31.86 23.4 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.03 1.456 . . . . 0.0 109.296 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -51.58 -50.16 60.68 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.983 1.427 . . . . 0.0 109.346 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' MET . . . . . 0.495 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 6.1 ptt? -70.21 -26.33 63.82 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.99 1.431 . . . . 0.0 109.287 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.475 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 13.0 mt-30 -75.46 -27.22 58.8 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.98 1.425 . . . . 0.0 109.313 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.417 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.2 OUTLIER -81.77 -41.68 20.82 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.035 1.459 . . . . 0.0 109.241 -179.94 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.432 ' CD1' ' HB2' ' B' ' 12' ' ' LYS . 86.0 mt -77.62 -25.61 49.92 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 124.963 1.415 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.548 ' HD3' ' CE2' ' A' ' 16' ' ' TYR . 5.3 tmmm? -76.94 -32.31 57.25 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.993 1.433 . . . . 0.0 109.307 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -80.1 -43.84 21.03 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.977 1.423 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -62.36 -31.87 72.58 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.952 1.407 . . . . 0.0 109.292 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 7.1 t-20 -63.32 -50.83 68.49 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 125.061 1.475 . . . . 0.0 109.37 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . 0.548 ' CE2' ' HD3' ' A' ' 12' ' ' LYS . 4.4 m-30 -62.01 -37.66 85.7 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.97 1.419 . . . . 0.0 109.289 -179.822 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -67.59 -33.23 74.59 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.06 1.475 . . . . 0.0 109.264 -179.513 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 22.3 mt -76.63 -45.98 27.81 Favored 'General case' 0 C--O 1.241 0.619 0 O-C-N 124.956 1.41 . . . . 0.0 109.289 -179.934 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . 0.426 ' O ' ' HB1' ' A' ' 23' ' ' ALA . 0.2 OUTLIER -68.93 -31.81 70.96 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.953 1.408 . . . . 0.0 109.271 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 32.0 m-20 -71.03 -33.3 70.19 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.99 1.431 . . . . 0.0 109.292 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.411 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 3.6 tt0 -81.92 -44.45 16.76 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.981 1.426 . . . . 0.0 109.341 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.438 ' O ' ' HB2' ' A' ' 26' ' ' LYS . 6.2 t -65.52 -32.63 59.04 Favored 'Isoleucine or valine' 0 C--O 1.239 0.531 0 O-C-N 124.986 1.429 . . . . 0.0 109.335 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . 0.426 ' HB1' ' O ' ' A' ' 19' ' ' GLU . . . -58.69 -20.43 48.47 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 125.063 1.477 . . . . 0.0 109.311 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 1.7 mtp180 -91.64 -40.54 11.25 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.0 1.437 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.468 ' O ' ' N ' ' A' ' 29' ' ' VAL . 6.7 mp -73.1 -39.27 65.95 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 125.055 1.472 . . . . 0.0 109.284 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.634 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.54 -29.92 66.7 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.998 1.436 . . . . 0.0 109.284 -179.954 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.19 -13.77 56.62 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.96 1.412 . . . . 0.0 109.213 -179.921 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.544 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.4 OUTLIER -103.92 -30.88 10.04 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 124.962 1.414 . . . . 0.0 109.31 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.541 ' C ' ' H ' ' A' ' 31' ' ' GLU . 8.4 t -112.07 -58.82 3.45 Favored 'Isoleucine or valine' 0 C--O 1.239 0.516 0 O-C-N 124.965 1.416 . . . . 0.0 109.236 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -62.8 1.16 1.84 Allowed Glycine 0 C--N 1.345 1.058 0 N-CA-C 109.29 -1.524 . . . . 0.0 109.29 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.541 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.4 pt-20 -43.67 146.69 0.51 Allowed 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.979 1.046 . . . . 0.0 109.265 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.428 HH11 ' HD2' ' A' ' 32' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.346 0.431 0 O-C-N 125.092 1.495 . . . . 0.0 109.349 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 1' ' ' MET . . . . . 0.49 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.556 0 CA-C-O 118.425 -0.798 . . . . 0.0 109.289 . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -50.86 -36.04 35.75 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.029 1.456 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.96 -16.84 29.07 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.985 1.428 . . . . 0.0 109.266 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 4' ' ' ILE . . . . . 0.56 HG23 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -74.99 -46.88 38.93 Favored 'Isoleucine or valine' 0 C--O 1.239 0.538 0 O-C-N 124.98 1.425 . . . . 0.0 109.305 179.965 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.6 -33.79 60.96 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 125.049 1.468 . . . . 0.0 109.327 -179.96 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 6' ' ' LYS . . . . . 0.42 ' O ' ' CG ' ' B' ' 10' ' ' MET . 2.4 mttp -88.54 -27.58 21.33 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 125.004 1.44 . . . . 0.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.1 -49.78 70.86 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.083 1.489 . . . . 0.0 109.332 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 8' ' ' MET . . . . . 0.451 ' O ' ' CB ' ' B' ' 12' ' ' LYS . 16.3 ptm -66.91 -25.37 66.34 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.089 1.493 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 40.0 mt-30 -78.7 -24.06 45.2 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.09 1.494 . . . . 0.0 109.331 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 10' ' ' MET . . . . . 0.42 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 1.1 mtt -81.99 -42.63 19.1 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.976 1.422 . . . . 0.0 109.311 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 48.0 mt -77.62 -26.33 50.48 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.998 1.436 . . . . 0.0 109.288 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 12' ' ' LYS . . . . . 0.525 ' HG3' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -76.49 -33.53 58.65 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.968 1.418 . . . . 0.0 109.269 -179.966 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 13' ' ' LEU . . . . . 0.44 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -73.47 -45.36 54.64 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.926 1.391 . . . . 0.0 109.308 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -62.72 -33.69 75.63 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.974 1.421 . . . . 0.0 109.314 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -63.41 -47.75 80.69 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.98 1.425 . . . . 0.0 109.316 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 16' ' ' TYR . . . . . 0.525 ' CZ ' ' HG3' ' B' ' 12' ' ' LYS . 17.9 m-85 -57.84 -39.26 77.26 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.008 1.442 . . . . 0.0 109.256 -179.784 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -72.23 -41.4 66.89 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 124.979 1.424 . . . . 0.0 109.331 -179.533 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 70.6 mt -64.49 -37.95 89.32 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 124.966 1.416 . . . . 0.0 109.251 179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -66.3 -51.52 56.54 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.941 1.4 . . . . 0.0 109.325 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 17.1 m-20 -62.09 -31.57 72.02 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.021 1.451 . . . . 0.0 109.308 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 20.2 tt0 -78.6 -32.78 47.73 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.994 1.434 . . . . 0.0 109.289 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.4 t -78.59 -37.26 20.8 Favored 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 124.996 1.435 . . . . 0.0 109.298 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.18 -15.5 63.61 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 124.99 1.431 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? -99.02 -33.56 10.77 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.009 1.443 . . . . 0.0 109.32 179.917 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 25' ' ' LEU . . . . . 0.495 HD12 ' HZ3' ' A' ' 26' ' ' LYS . 50.4 mt -78.3 -39.64 39.21 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.975 1.422 . . . . 0.0 109.338 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 26' ' ' LYS . . . . . 0.406 ' HE2' HD22 ' A' ' 25' ' ' LEU . 3.2 tppt? -65.6 -21.92 66.63 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.997 1.436 . . . . 0.0 109.314 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 27' ' ' LYS . . . . . 0.447 ' O ' ' CB ' ' B' ' 31' ' ' GLU . 0.1 OUTLIER -86.44 -9.35 56.45 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.964 1.415 . . . . 0.0 109.285 -179.945 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 28' ' ' LEU . . . . . 0.527 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -105.95 -36.59 6.93 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.008 1.443 . . . . 0.0 109.32 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 29' ' ' VAL . . . . . 0.544 HG11 ' CD2' ' A' ' 28' ' ' LEU . 6.0 t -105.33 -68.63 0.94 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.596 0 O-C-N 124.974 1.421 . . . . 0.0 109.278 -179.941 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -56.35 -9.64 3.43 Favored Glycine 0 C--N 1.346 1.1 0 N-CA-C 109.366 -1.494 . . . . 0.0 109.366 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.49 ' HG3' HH21 ' B' ' 32' ' ' ARG . 0.2 OUTLIER -68.8 116.5 9.37 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 124.973 1.043 . . . . 0.0 109.333 179.949 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . 0.49 HH21 ' HG3' ' B' ' 31' ' ' GLU . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.393 0 O-C-N 124.981 1.426 . . . . 0.0 109.357 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.459 ' O ' ' CE ' ' A' ' 5' ' ' LYS . 6.6 ttm . . . . . 0 C--O 1.24 0.556 0 CA-C-O 118.398 -0.81 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -54.56 -32.07 57.74 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.042 1.464 . . . . 0.0 109.257 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -93.17 -13.61 28.19 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.966 1.416 . . . . 0.0 109.297 -179.936 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.538 ' CG2' HG23 ' B' ' 4' ' ' ILE . 0.5 OUTLIER -72.96 -47.7 47.45 Favored 'Isoleucine or valine' 0 C--O 1.24 0.573 0 O-C-N 125.049 1.468 . . . . 0.0 109.304 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.459 ' CE ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -58.67 -32.12 68.81 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.956 1.41 . . . . 0.0 109.312 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.473 ' O ' ' CG ' ' A' ' 10' ' ' MET . 0.0 OUTLIER -86.8 -32.1 20.51 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.975 1.422 . . . . 0.0 109.291 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -50.18 -44.81 53.0 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.023 1.452 . . . . 0.0 109.276 -179.933 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' MET . . . . . 0.523 ' HE1' HG21 ' B' ' 4' ' ' ILE . 15.5 ptp -74.07 -20.96 60.12 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.984 1.427 . . . . 0.0 109.315 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . . . . . . . . . 20.4 mt-30 -77.29 -29.66 53.86 Favored 'General case' 0 C--O 1.239 0.518 0 O-C-N 125.012 1.445 . . . . 0.0 109.293 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.473 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -80.44 -35.45 34.97 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.988 1.43 . . . . 0.0 109.35 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 26.4 mt -76.39 -27.84 56.51 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.022 1.452 . . . . 0.0 109.254 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.634 ' CD ' ' HH ' ' A' ' 16' ' ' TYR . 3.9 mttt -77.15 -35.79 55.78 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.987 1.429 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.415 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -70.33 -41.73 72.85 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 124.918 1.386 . . . . 0.0 109.303 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -68.81 -30.31 68.84 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.041 1.463 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.3 t-20 -62.55 -49.86 73.64 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.993 1.433 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . 0.634 ' HH ' ' CD ' ' A' ' 12' ' ' LYS . 2.1 m-85 -63.78 -38.0 89.47 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.998 1.436 . . . . 0.0 109.34 -179.849 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.45 -33.65 76.19 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.049 1.468 . . . . 0.0 109.337 -179.564 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 21.1 mt -77.14 -49.62 14.81 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.987 1.429 . . . . 0.0 109.245 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -65.74 -26.39 67.71 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.04 1.462 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 28.7 m-20 -73.63 -30.1 62.76 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.953 1.408 . . . . 0.0 109.342 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.412 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 4.0 tt0 -84.8 -46.41 11.4 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 125.001 1.438 . . . . 0.0 109.282 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.538 ' CG2' ' CG2' ' B' ' 22' ' ' VAL . 56.8 t -62.42 -30.61 49.45 Favored 'Isoleucine or valine' 0 C--O 1.239 0.541 0 O-C-N 124.963 1.414 . . . . 0.0 109.33 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.8 -19.44 65.74 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.96 1.413 . . . . 0.0 109.374 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 4.5 mtt-85 -92.39 -41.62 10.23 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.043 1.464 . . . . 0.0 109.294 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.467 HD22 ' HG2' ' B' ' 26' ' ' LYS . 7.0 mp -72.19 -41.1 67.36 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.085 1.491 . . . . 0.0 109.24 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.52 ' HG3' ' CG1' ' A' ' 22' ' ' VAL . 19.2 mtpt -58.76 -33.18 69.99 Favored 'General case' 0 C--O 1.239 0.528 0 O-C-N 125.011 1.444 . . . . 0.0 109.315 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.7 -11.64 58.77 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.033 1.458 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -110.21 -32.94 6.81 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.968 1.418 . . . . 0.0 109.345 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.602 ' CG2' ' CG2' ' B' ' 29' ' ' VAL . 4.3 t -105.0 -67.35 1.1 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.581 0 O-C-N 125.057 1.473 . . . . 0.0 109.296 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -51.97 -11.87 1.09 Allowed Glycine 0 C--N 1.346 1.09 0 N-CA-C 109.317 -1.513 . . . . 0.0 109.317 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.48 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.8 OUTLIER -54.97 96.26 0.02 OUTLIER 'General case' 0 C--O 1.24 0.591 0 O-C-N 124.998 1.058 . . . . 0.0 109.256 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.385 0 O-C-N 124.889 1.368 . . . . 0.0 109.299 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 1' ' ' MET . . . . . 0.452 ' HE3' ' CE ' ' A' ' 1' ' ' MET . 4.3 ttm . . . . . 0 C--O 1.239 0.541 0 CA-C-O 118.36 -0.829 . . . . 0.0 109.358 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 55.5 m-20 -52.98 -40.83 64.05 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.045 1.466 . . . . 0.0 109.311 179.937 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -82.97 -18.08 41.22 Favored 'General case' 0 C--O 1.239 0.518 0 O-C-N 124.986 1.429 . . . . 0.0 109.3 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 4' ' ' ILE . . . . . 0.538 HG23 ' CG2' ' A' ' 4' ' ' ILE . 1.0 OUTLIER -73.1 -46.81 49.89 Favored 'Isoleucine or valine' 0 C--O 1.239 0.547 0 O-C-N 124.949 1.406 . . . . 0.0 109.295 180.0 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . 0.452 ' CD ' ' O ' ' B' ' 1' ' ' MET . 0.1 OUTLIER -53.47 -34.35 57.63 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.054 1.472 . . . . 0.0 109.318 -179.955 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 14.4 mttt -90.61 -26.37 19.69 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.975 1.422 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . 0.481 ' HZ1' HD12 ' B' ' 11' ' ' LEU . 17.5 tptp -56.49 -49.77 73.72 Favored 'General case' 0 C--O 1.239 0.511 0 O-C-N 124.989 1.43 . . . . 0.0 109.292 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 3.8 ptt? -66.33 -24.62 66.55 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.005 1.441 . . . . 0.0 109.305 -179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 33.0 mt-30 -78.1 -24.45 47.54 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.083 1.489 . . . . 0.0 109.261 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -81.05 -40.41 24.23 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.994 1.434 . . . . 0.0 109.352 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.49 ' CD1' ' HG3' ' A' ' 12' ' ' LYS . 62.6 mt -77.14 -25.34 51.93 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.939 1.399 . . . . 0.0 109.386 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 12' ' ' LYS . . . . . 0.547 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -77.69 -33.37 53.22 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 125.072 1.483 . . . . 0.0 109.316 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 13' ' ' LEU . . . . . 0.442 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.1 OUTLIER -74.24 -43.9 55.17 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.019 1.449 . . . . 0.0 109.348 179.909 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -61.64 -33.73 74.45 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 124.988 1.43 . . . . 0.0 109.293 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -63.74 -49.02 74.68 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.893 1.37 . . . . 0.0 109.262 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 16' ' ' TYR . . . . . 0.547 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 11.1 m-30 -59.17 -37.65 77.86 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.036 1.46 . . . . 0.0 109.289 -179.762 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -71.1 -39.44 72.1 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.025 1.453 . . . . 0.0 109.31 -179.54 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 71.9 mt -68.53 -38.93 81.28 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 125.081 1.488 . . . . 0.0 109.307 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.62 -50.9 55.78 Favored 'General case' 0 C--O 1.241 0.623 0 O-C-N 124.998 1.436 . . . . 0.0 109.287 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 26.0 m-20 -63.06 -30.82 71.9 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.005 1.44 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 62.8 tt0 -80.19 -31.84 38.7 Favored 'General case' 0 C--O 1.238 0.482 0 O-C-N 125.068 1.48 . . . . 0.0 109.287 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 22' ' ' VAL . . . . . 0.538 ' CG2' ' CG2' ' A' ' 22' ' ' VAL . 2.1 t -77.63 -38.4 25.65 Favored 'Isoleucine or valine' 0 C--O 1.24 0.588 0 O-C-N 125.058 1.474 . . . . 0.0 109.319 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -70.04 -20.75 63.24 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.968 1.418 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 2.1 mtt-85 -90.88 -27.56 18.71 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.012 1.445 . . . . 0.0 109.335 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 25' ' ' LEU . . . . . 0.457 ' CD1' HG11 ' A' ' 22' ' ' VAL . 37.8 mt -85.88 -37.25 19.33 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.029 1.456 . . . . 0.0 109.279 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 26' ' ' LYS . . . . . 0.467 ' HG2' HD22 ' A' ' 25' ' ' LEU . 2.5 mtpt -64.88 -25.61 67.97 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 125.035 1.459 . . . . 0.0 109.271 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 2.6 ttpt -78.96 -11.35 60.0 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.985 1.428 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 28' ' ' LEU . . . . . 0.489 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -108.74 -33.8 6.88 Favored 'General case' 0 C--O 1.239 0.501 0 O-C-N 124.938 1.399 . . . . 0.0 109.299 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 29' ' ' VAL . . . . . 0.602 ' CG2' ' CG2' ' A' ' 29' ' ' VAL . 3.5 t -107.53 -65.47 1.45 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.502 0 O-C-N 125.012 1.445 . . . . 0.0 109.268 -179.927 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -53.37 -9.67 1.09 Allowed Glycine 0 C--N 1.346 1.089 0 N-CA-C 109.295 -1.522 . . . . 0.0 109.295 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.503 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.7 OUTLIER -59.93 121.57 12.13 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.978 1.046 . . . . 0.0 109.273 179.991 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 3.0 mmm-85 . . . . . 0 C--N 1.346 0.426 0 O-C-N 124.949 1.406 . . . . 0.0 109.305 179.965 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.509 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.3 OUTLIER . . . . . 0 C--O 1.24 0.555 0 CA-C-O 118.425 -0.798 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -50.39 -35.57 28.83 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.995 1.434 . . . . 0.0 109.248 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.09 -15.24 29.8 Favored 'General case' 0 C--O 1.241 0.641 0 O-C-N 125.006 1.441 . . . . 0.0 109.258 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.513 ' CG2' HG23 ' B' ' 4' ' ' ILE . 0.9 OUTLIER -77.29 -46.33 28.47 Favored 'Isoleucine or valine' 0 C--O 1.24 0.574 0 O-C-N 124.966 1.416 . . . . 0.0 109.343 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.4 ' O ' ' HG3' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -54.64 -34.58 62.37 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.962 1.414 . . . . 0.0 109.295 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.451 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 2.7 mttp -87.04 -31.15 20.68 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 125.003 1.44 . . . . 0.0 109.305 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . 0.417 ' HZ3' HD12 ' A' ' 11' ' ' LEU . 4.9 tptt -51.72 -48.87 63.41 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.99 1.432 . . . . 0.0 109.301 -179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 4.6 ptm -71.21 -24.6 62.24 Favored 'General case' 0 C--O 1.241 0.637 0 O-C-N 125.047 1.467 . . . . 0.0 109.306 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.451 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 21.6 mt-30 -74.04 -27.66 61.04 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.008 1.443 . . . . 0.0 109.296 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -79.26 -37.76 37.13 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 125.007 1.442 . . . . 0.0 109.251 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.433 HD11 ' CA ' ' B' ' 12' ' ' LYS . 44.5 mt -77.56 -27.03 51.39 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.081 1.488 . . . . 0.0 109.334 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.512 ' HG2' ' CD1' ' B' ' 11' ' ' LEU . 0.4 OUTLIER -76.07 -32.92 59.51 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 124.994 1.434 . . . . 0.0 109.272 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.416 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -72.01 -41.36 67.67 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 124.99 1.431 . . . . 0.0 109.338 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.39 -29.95 66.72 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.948 1.405 . . . . 0.0 109.295 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -64.06 -49.49 72.14 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.966 1.416 . . . . 0.0 109.285 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.3 m-85 -60.67 -36.33 78.46 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.962 1.414 . . . . 0.0 109.262 -179.752 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.94 -33.74 68.46 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.038 1.461 . . . . 0.0 109.269 -179.536 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 31.8 mt -77.01 -42.71 37.5 Favored 'General case' 0 C--O 1.241 0.621 0 O-C-N 124.988 1.43 . . . . 0.0 109.228 -179.931 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.76 -37.32 87.2 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.075 1.484 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 21.3 m-20 -66.87 -28.42 68.32 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.047 1.467 . . . . 0.0 109.344 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -84.09 -37.51 21.93 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.998 1.436 . . . . 0.0 109.325 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.416 ' O ' ' HB2' ' A' ' 26' ' ' LYS . 41.3 t -76.55 -40.18 33.55 Favored 'Isoleucine or valine' 0 C--O 1.239 0.534 0 O-C-N 125.039 1.462 . . . . 0.0 109.25 179.951 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.71 -20.24 65.93 Favored 'General case' 0 C--O 1.239 0.524 0 O-C-N 125.004 1.44 . . . . 0.0 109.283 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 6.0 mtt180 -93.2 -29.66 15.6 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.034 1.459 . . . . 0.0 109.277 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 68.2 mt -83.25 -37.0 24.11 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 124.986 1.429 . . . . 0.0 109.311 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.593 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -57.58 -26.74 61.91 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.056 1.473 . . . . 0.0 109.31 179.958 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.06 -14.08 58.81 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 125.062 1.476 . . . . 0.0 109.256 -179.919 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.569 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -103.54 -35.47 8.3 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 125.064 1.478 . . . . 0.0 109.31 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.572 ' C ' ' H ' ' A' ' 31' ' ' GLU . 9.5 t -108.87 -62.98 1.98 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.573 0 O-C-N 125.045 1.465 . . . . 0.0 109.336 179.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -57.7 -2.71 0.85 Allowed Glycine 0 C--N 1.345 1.076 0 N-CA-C 109.242 -1.543 . . . . 0.0 109.242 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.572 ' H ' ' C ' ' A' ' 29' ' ' VAL . 6.5 pt-20 -42.66 137.83 2.08 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 125.021 1.071 . . . . 0.0 109.325 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.492 ' HD3' ' H ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.374 0 O-C-N 124.979 1.424 . . . . 0.0 109.332 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 1' ' ' MET . . . . . 0.456 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.565 0 CA-C-O 118.375 -0.821 . . . . 0.0 109.338 . . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 66.2 m-20 -52.09 -42.42 63.22 Favored 'General case' 0 C--O 1.239 0.527 0 O-C-N 125.01 1.444 . . . . 0.0 109.323 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -83.21 -16.81 45.05 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.007 1.442 . . . . 0.0 109.284 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 4' ' ' ILE . . . . . 0.513 HG23 ' CG2' ' A' ' 4' ' ' ILE . 1.0 OUTLIER -75.83 -46.02 36.42 Favored 'Isoleucine or valine' 0 C--O 1.241 0.61 0 O-C-N 125.004 1.44 . . . . 0.0 109.219 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . 0.419 ' CD ' ' O ' ' B' ' 1' ' ' MET . 0.2 OUTLIER -53.52 -34.7 59.11 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.067 1.48 . . . . 0.0 109.219 -179.908 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 2.2 mtmm -88.91 -25.72 21.95 Favored 'General case' 0 C--O 1.239 0.514 0 O-C-N 125.015 1.447 . . . . 0.0 109.267 -179.889 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 11.2 tptm -56.85 -52.18 66.12 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.981 1.426 . . . . 0.0 109.249 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 13.4 ptm -64.52 -24.19 67.53 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.009 1.443 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 33.6 mt-30 -79.13 -24.04 43.61 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.039 1.462 . . . . 0.0 109.242 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.87 -39.18 26.87 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.968 1.418 . . . . 0.0 109.319 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.512 ' CD1' ' HG2' ' A' ' 12' ' ' LYS . 44.6 mt -77.66 -26.26 50.22 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.985 1.428 . . . . 0.0 109.241 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 12' ' ' LYS . . . . . 0.563 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -79.33 -33.17 43.32 Favored 'General case' 0 C--O 1.238 0.499 0 O-C-N 124.975 1.422 . . . . 0.0 109.262 -179.928 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 13' ' ' LEU . . . . . 0.446 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.1 OUTLIER -74.62 -44.04 52.5 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 125.0 1.437 . . . . 0.0 109.302 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -62.48 -34.02 76.01 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.035 1.459 . . . . 0.0 109.31 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -62.08 -49.32 76.43 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 125.042 1.463 . . . . 0.0 109.36 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 16' ' ' TYR . . . . . 0.563 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 11.5 m-85 -59.59 -39.65 84.84 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.065 1.478 . . . . 0.0 109.326 -179.783 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.96 -40.78 83.13 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.949 1.406 . . . . 0.0 109.297 -179.529 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 81.9 mt -67.26 -38.55 85.31 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.921 1.388 . . . . 0.0 109.257 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -66.18 -52.05 51.88 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.987 1.429 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 11.9 m-20 -61.87 -32.35 72.71 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.021 1.451 . . . . 0.0 109.308 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -78.2 -31.27 49.36 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.07 1.481 . . . . 0.0 109.291 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.0 t -78.55 -36.92 20.53 Favored 'Isoleucine or valine' 0 C--O 1.239 0.521 0 O-C-N 125.007 1.442 . . . . 0.0 109.277 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.25 -20.29 64.79 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.914 1.384 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 52.5 mtt180 -91.43 -30.9 16.23 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 125.001 1.438 . . . . 0.0 109.28 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 25' ' ' LEU . . . . . 0.54 HD12 ' HZ3' ' A' ' 26' ' ' LYS . 49.2 mt -80.99 -39.85 25.25 Favored 'General case' 0 C--O 1.239 0.528 0 O-C-N 124.992 1.432 . . . . 0.0 109.264 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 3.5 mmpt? -61.66 -27.99 69.07 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.043 1.465 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 1.7 ttmt -79.76 -14.47 58.69 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 124.994 1.434 . . . . 0.0 109.328 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 28' ' ' LEU . . . . . 0.551 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -102.76 -34.64 8.95 Favored 'General case' 0 C--O 1.239 0.508 0 O-C-N 125.067 1.479 . . . . 0.0 109.293 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 29' ' ' VAL . . . . . 0.569 HG11 ' CD2' ' A' ' 28' ' ' LEU . 10.9 t -109.69 -62.97 2.0 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.536 0 O-C-N 125.067 1.479 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -55.55 -5.69 0.88 Allowed Glycine 0 C--N 1.345 1.044 0 N-CA-C 109.338 -1.505 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.545 ' H ' ' C ' ' B' ' 29' ' ' VAL . 1.1 tm-20 -43.45 157.36 0.04 OUTLIER 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.998 1.058 . . . . 0.0 109.282 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . 0.417 ' H ' ' CD ' ' B' ' 31' ' ' GLU . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.396 0 O-C-N 125.009 1.443 . . . . 0.0 109.295 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.508 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.7 OUTLIER . . . . . 0 C--O 1.239 0.52 0 CA-C-O 118.414 -0.803 . . . . 0.0 109.325 . . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -52.83 -61.0 2.57 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.041 1.463 . . . . 0.0 109.33 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -68.45 -15.36 63.52 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.994 1.434 . . . . 0.0 109.266 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.508 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -75.31 -47.34 35.59 Favored 'Isoleucine or valine' 0 C--O 1.24 0.592 0 O-C-N 124.917 1.386 . . . . 0.0 109.295 -180.0 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.499 ' CD ' ' O ' ' A' ' 1' ' ' MET . 0.4 OUTLIER -53.11 -34.95 58.93 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.975 1.422 . . . . 0.0 109.296 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.485 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 12.0 mtpt -88.48 -32.11 18.41 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.058 1.474 . . . . 0.0 109.323 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 14.5 tptm -50.78 -47.98 59.54 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.021 1.451 . . . . 0.0 109.323 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 9.8 ptm -72.13 -23.61 61.33 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.963 1.415 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.485 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 15.4 mt-30 -75.84 -29.02 58.47 Favored 'General case' 0 C--O 1.241 0.611 0 O-C-N 124.961 1.413 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.409 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.1 OUTLIER -79.21 -37.7 37.52 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.99 1.431 . . . . 0.0 109.325 179.951 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.688 ' CD2' ' HZ3' ' B' ' 12' ' ' LYS . 17.0 mt -77.28 -27.79 53.23 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.998 1.436 . . . . 0.0 109.357 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.497 ' CG ' ' OH ' ' A' ' 16' ' ' TYR . 0.5 OUTLIER -78.67 -33.11 47.32 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.997 1.436 . . . . 0.0 109.346 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . 0.409 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -75.52 -43.17 50.27 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.988 1.43 . . . . 0.0 109.256 179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.64 -32.25 73.83 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.957 1.411 . . . . 0.0 109.326 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -62.06 -50.3 72.52 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 124.988 1.43 . . . . 0.0 109.262 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . 0.497 ' OH ' ' CG ' ' A' ' 12' ' ' LYS . 7.2 m-85 -61.31 -38.65 87.62 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.035 1.459 . . . . 0.0 109.371 -179.802 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.88 -32.55 73.88 Favored 'General case' 0 C--O 1.239 0.521 0 O-C-N 124.972 1.42 . . . . 0.0 109.364 -179.598 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 20.9 mt -76.61 -50.15 14.52 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.02 1.45 . . . . 0.0 109.306 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.72 -24.43 66.97 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.884 1.365 . . . . 0.0 109.247 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 29.3 m-20 -75.53 -29.23 59.39 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.943 1.402 . . . . 0.0 109.341 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.42 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 0.1 OUTLIER -83.25 -46.34 12.78 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.981 1.426 . . . . 0.0 109.261 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.496 ' CG1' ' HD2' ' A' ' 26' ' ' LYS . 82.2 t -61.4 -31.88 51.69 Favored 'Isoleucine or valine' 0 C--O 1.24 0.601 0 O-C-N 125.004 1.44 . . . . 0.0 109.338 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -59.73 -21.06 60.15 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.978 1.424 . . . . 0.0 109.329 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.7 mtm180 -93.4 -40.53 10.32 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.113 1.508 . . . . 0.0 109.32 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . 0.527 ' CB ' HG22 ' B' ' 29' ' ' VAL . 6.9 mp -69.84 -41.91 74.28 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.967 1.417 . . . . 0.0 109.355 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.86 ' HZ3' ' N ' ' A' ' 26' ' ' LYS . 0.4 OUTLIER -60.86 -22.87 64.69 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.971 1.419 . . . . 0.0 109.309 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . 0.488 ' HB3' ' HZ3' ' A' ' 27' ' ' LYS . 0.3 OUTLIER -82.27 -15.22 53.78 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.967 1.417 . . . . 0.0 109.363 179.992 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.541 HD23 HG11 ' B' ' 29' ' ' VAL . 0.4 OUTLIER -108.37 -33.05 7.2 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.081 1.488 . . . . 0.0 109.31 179.96 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.571 HG11 ' CD2' ' B' ' 28' ' ' LEU . 6.2 t -102.57 -64.41 1.55 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 125.007 1.442 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . 0.452 ' HA3' ' HG3' ' A' ' 26' ' ' LYS . . . -61.2 -2.31 2.81 Favored Glycine 0 C--N 1.345 1.074 0 N-CA-C 109.233 -1.547 . . . . 0.0 109.233 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.501 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.9 pt-20 -43.01 153.64 0.08 Allowed 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.008 1.063 . . . . 0.0 109.248 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.449 0 O-C-N 124.962 1.414 . . . . 0.0 109.304 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 1' ' ' MET . . . . . 0.5 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 3.4 ttm . . . . . 0 C--O 1.24 0.557 0 CA-C-O 118.412 -0.804 . . . . 0.0 109.307 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -50.55 -34.46 25.66 Favored 'General case' 0 C--O 1.241 0.628 0 O-C-N 124.988 1.43 . . . . 0.0 109.258 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -92.29 -18.88 22.77 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.94 1.4 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 4' ' ' ILE . . . . . 0.5 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.8 OUTLIER -73.25 -47.11 48.08 Favored 'Isoleucine or valine' 0 C--O 1.239 0.535 0 O-C-N 124.914 1.383 . . . . 0.0 109.248 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . 0.411 ' H ' ' HG2' ' B' ' 5' ' ' LYS . 0.3 OUTLIER -56.58 -32.55 65.33 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.064 1.477 . . . . 0.0 109.298 -179.951 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 6' ' ' LYS . . . . . 0.441 ' O ' ' CG ' ' B' ' 10' ' ' MET . 0.8 OUTLIER -88.92 -28.36 20.34 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 125.042 1.464 . . . . 0.0 109.322 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . 0.482 ' HZ3' HD22 ' B' ' 11' ' ' LEU . 33.7 tptt -54.37 -50.21 68.03 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.999 1.437 . . . . 0.0 109.305 -179.948 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 4.0 ptm -66.36 -26.21 67.16 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 125.103 1.502 . . . . 0.0 109.329 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 56.3 mt-30 -81.11 -24.37 37.74 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 124.961 1.413 . . . . 0.0 109.278 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 10' ' ' MET . . . . . 0.441 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.0 OUTLIER -80.48 -39.47 27.97 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.918 1.386 . . . . 0.0 109.339 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.482 HD22 ' HZ3' ' B' ' 7' ' ' LYS . 81.5 mt -77.43 -26.72 51.84 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 125.058 1.474 . . . . 0.0 109.29 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 12' ' ' LYS . . . . . 0.688 ' HZ3' ' CD2' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -75.58 -33.39 60.6 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.994 1.434 . . . . 0.0 109.333 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 13' ' ' LEU . . . . . 0.44 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -73.51 -45.38 54.17 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.013 1.446 . . . . 0.0 109.321 179.946 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -64.76 -31.24 72.37 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.026 1.454 . . . . 0.0 109.335 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 5.3 t-20 -65.28 -49.12 70.78 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.035 1.459 . . . . 0.0 109.296 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 16' ' ' TYR . . . . . 0.523 ' CE1' ' HE3' ' B' ' 12' ' ' LYS . 4.4 m-85 -59.61 -34.88 73.33 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.055 1.472 . . . . 0.0 109.222 -179.72 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.43 -36.38 60.79 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.999 1.437 . . . . 0.0 109.277 -179.504 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 54.7 mt -71.68 -38.49 70.61 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.946 1.404 . . . . 0.0 109.33 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 4.4 tm-20 -68.55 -49.06 62.36 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.018 1.449 . . . . 0.0 109.335 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 14.2 m-20 -64.99 -30.54 71.53 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.079 1.487 . . . . 0.0 109.28 -179.951 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 3.1 tp10 -80.27 -33.54 37.72 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.993 1.433 . . . . 0.0 109.344 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.4 t -77.33 -38.06 26.3 Favored 'Isoleucine or valine' 0 C--O 1.239 0.539 0 O-C-N 125.018 1.449 . . . . 0.0 109.372 179.889 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.99 -23.54 63.17 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.997 1.436 . . . . 0.0 109.231 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 5.7 mtt85 -92.95 -25.44 18.02 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 124.984 1.427 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 25' ' ' LEU . . . . . 0.559 HD11 ' HZ1' ' A' ' 26' ' ' LYS . 39.7 mt -84.91 -39.23 18.45 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.01 1.444 . . . . 0.0 109.272 -179.927 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 26' ' ' LYS . . . . . 0.408 ' HE2' ' HA3' ' B' ' 30' ' ' GLY . 6.0 mtpt -59.78 -23.36 63.21 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 125.0 1.437 . . . . 0.0 109.289 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -78.2 -14.22 59.54 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.994 1.434 . . . . 0.0 109.277 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 28' ' ' LEU . . . . . 0.571 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.89 -33.13 8.05 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 125.014 1.446 . . . . 0.0 109.279 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 29' ' ' VAL . . . . . 0.541 HG11 HD23 ' A' ' 28' ' ' LEU . 4.6 t -105.1 -64.84 1.52 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.55 0 O-C-N 124.955 1.41 . . . . 0.0 109.316 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.408 ' HA3' ' HE2' ' B' ' 26' ' ' LYS . . . -57.3 -6.73 2.3 Favored Glycine 0 C--N 1.346 1.089 0 N-CA-C 109.267 -1.533 . . . . 0.0 109.267 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.503 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.3 OUTLIER -70.43 130.7 42.6 Favored 'General case' 0 C--O 1.241 0.62 0 O-C-N 124.973 1.043 . . . . 0.0 109.322 179.95 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.384 0 O-C-N 124.972 1.42 . . . . 0.0 109.277 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.489 ' CE ' ' HG3' ' B' ' 1' ' ' MET . 0.0 OUTLIER . . . . . 0 C--O 1.241 0.614 0 CA-C-O 118.395 -0.812 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.76 -34.72 40.76 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.966 1.416 . . . . 0.0 109.314 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.51 -15.79 30.09 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 125.034 1.459 . . . . 0.0 109.329 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.519 ' CG2' HG23 ' B' ' 4' ' ' ILE . 0.8 OUTLIER -76.24 -46.62 32.91 Favored 'Isoleucine or valine' 0 C--O 1.239 0.512 0 O-C-N 125.036 1.46 . . . . 0.0 109.407 179.944 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.86 -34.62 59.91 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.032 1.458 . . . . 0.0 109.284 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.484 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 3.4 mtpt -86.3 -29.99 22.61 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.997 1.436 . . . . 0.0 109.263 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 3.4 tptm -54.64 -49.46 70.49 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.956 1.41 . . . . 0.0 109.291 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 6.1 ptt? -70.89 -28.73 64.76 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.983 1.427 . . . . 0.0 109.281 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.484 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 17.9 mt-30 -72.52 -24.23 61.12 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.932 1.395 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.432 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -76.81 -42.88 38.81 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.994 1.434 . . . . 0.0 109.291 -179.968 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.529 ' CD2' ' HD2' ' B' ' 12' ' ' LYS . 3.1 mt -77.94 -26.55 48.97 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.026 1.454 . . . . 0.0 109.33 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.6 mttt -68.7 -37.43 79.53 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.001 1.438 . . . . 0.0 109.265 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.8 -42.4 67.12 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.049 1.468 . . . . 0.0 109.331 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -66.12 -34.61 78.44 Favored 'General case' 0 C--O 1.238 0.48 0 O-C-N 125.003 1.44 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.4 t-20 -63.34 -50.31 70.49 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.037 1.461 . . . . 0.0 109.328 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 1.2 m-85 -64.09 -36.57 84.45 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.03 1.456 . . . . 0.0 109.353 -179.828 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.14 -32.81 72.42 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.011 1.444 . . . . 0.0 109.293 -179.558 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 20.9 mt -77.25 -47.97 18.73 Favored 'General case' 0 C--O 1.239 0.512 0 O-C-N 125.001 1.438 . . . . 0.0 109.253 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -56.8 -30.7 63.96 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.026 1.454 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 40.0 m-20 -71.64 -25.09 62.0 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 125.005 1.44 . . . . 0.0 109.327 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -84.92 -39.42 18.21 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 125.076 1.485 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.545 HG13 ' CG ' ' A' ' 26' ' ' LYS . 22.1 t -77.29 -46.93 27.64 Favored 'Isoleucine or valine' 0 C--O 1.239 0.532 0 O-C-N 125.024 1.452 . . . . 0.0 109.253 -179.935 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -56.76 -17.99 11.04 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.999 1.437 . . . . 0.0 109.296 -179.907 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 5.1 mtt-85 -101.2 -12.98 18.31 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.003 1.439 . . . . 0.0 109.236 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 36.5 mt -98.35 -38.43 9.24 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 124.984 1.428 . . . . 0.0 109.275 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.545 ' CG ' HG13 ' A' ' 22' ' ' VAL . 7.0 mmmm -58.83 -26.26 63.99 Favored 'General case' 0 C--O 1.241 0.62 0 O-C-N 124.982 1.426 . . . . 0.0 109.31 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.5 -12.41 60.01 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.982 1.426 . . . . 0.0 109.297 -179.93 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.59 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.7 OUTLIER -104.08 -36.61 7.65 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.99 1.431 . . . . 0.0 109.299 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.59 HG11 ' CD2' ' B' ' 28' ' ' LEU . 15.6 t -104.56 -63.28 1.84 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.587 0 O-C-N 124.936 1.398 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -57.01 -7.37 2.37 Favored Glycine 0 C--N 1.344 1.02 0 N-CA-C 109.31 -1.516 . . . . 0.0 109.31 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.488 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.1 tp10 -70.67 133.77 46.94 Favored 'General case' 0 C--O 1.238 0.467 0 O-C-N 124.991 1.054 . . . . 0.0 109.341 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . 0.406 ' H ' ' HG2' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.415 0 O-C-N 124.991 1.432 . . . . 0.0 109.356 -179.996 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 1' ' ' MET . . . . . 0.489 ' HG3' ' CE ' ' A' ' 1' ' ' MET . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.588 0 CA-C-O 118.437 -0.792 . . . . 0.0 109.341 . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.37 -35.42 38.61 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.932 1.395 . . . . 0.0 109.326 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.56 -16.28 29.08 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.982 1.426 . . . . 0.0 109.226 -179.915 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 4' ' ' ILE . . . . . 0.519 HG23 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -75.88 -46.23 35.66 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 124.952 1.408 . . . . 0.0 109.278 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.36 -33.37 58.94 Favored 'General case' 0 C--O 1.239 0.502 0 O-C-N 124.889 1.368 . . . . 0.0 109.326 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -88.93 -26.1 21.72 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.957 1.41 . . . . 0.0 109.354 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 12.0 tptm -58.32 -51.58 69.19 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.03 1.456 . . . . 0.0 109.312 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 8' ' ' MET . . . . . 0.403 ' O ' ' HB2' ' B' ' 12' ' ' LYS . 15.5 ptm -64.11 -24.33 67.65 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 124.926 1.391 . . . . 0.0 109.307 -179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 38.5 mt-30 -81.06 -25.59 36.98 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 124.986 1.429 . . . . 0.0 109.323 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -76.28 -36.95 58.15 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 124.951 1.407 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 10.5 mt -78.04 -25.83 48.05 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.997 1.436 . . . . 0.0 109.382 179.922 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 12' ' ' LYS . . . . . 0.529 ' HD2' ' CD2' ' A' ' 11' ' ' LEU . 9.7 tptt -71.41 -39.95 70.79 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.078 1.486 . . . . 0.0 109.317 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 13' ' ' LEU . . . . . 0.402 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -72.56 -44.52 62.0 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.989 1.431 . . . . 0.0 109.347 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.73 -35.87 77.45 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.999 1.437 . . . . 0.0 109.366 179.911 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -65.4 -48.64 72.18 Favored 'General case' 0 C--O 1.241 0.606 0 O-C-N 125.008 1.442 . . . . 0.0 109.29 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 16' ' ' TYR . . . . . . . . . . . . . 5.1 m-30 -60.81 -37.27 81.4 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 124.962 1.414 . . . . 0.0 109.31 -179.808 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.89 -40.7 75.5 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.966 1.416 . . . . 0.0 109.296 -179.561 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 71.1 mt -66.92 -37.15 83.81 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 125.042 1.464 . . . . 0.0 109.3 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -68.07 -52.35 36.25 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.063 1.477 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 28.3 m-20 -61.32 -32.28 72.14 Favored 'General case' 0 C--O 1.241 0.618 0 O-C-N 124.993 1.433 . . . . 0.0 109.297 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -78.07 -31.8 50.42 Favored 'General case' 0 C--O 1.241 0.619 0 O-C-N 124.949 1.405 . . . . 0.0 109.261 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.86 -37.65 23.81 Favored 'Isoleucine or valine' 0 C--O 1.241 0.616 0 O-C-N 125.054 1.471 . . . . 0.0 109.277 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.72 -16.52 63.84 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.952 1.407 . . . . 0.0 109.277 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 11.9 mtt-85 -96.4 -33.42 11.91 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 124.972 1.42 . . . . 0.0 109.236 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 25' ' ' LEU . . . . . . . . . . . . . 47.1 mt -79.3 -38.03 36.31 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.108 1.505 . . . . 0.0 109.31 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 2.1 tppt? -64.06 -18.39 64.31 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.014 1.446 . . . . 0.0 109.323 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 27' ' ' LYS . . . . . 0.405 ' O ' ' CG ' ' B' ' 31' ' ' GLU . 0.3 OUTLIER -85.31 -16.6 39.52 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.997 1.436 . . . . 0.0 109.31 -179.953 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 28' ' ' LEU . . . . . 0.59 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.6 OUTLIER -100.55 -35.21 9.6 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.978 1.424 . . . . 0.0 109.339 179.953 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 29' ' ' VAL . . . . . 0.59 HG11 ' CD2' ' A' ' 28' ' ' LEU . 18.5 t -106.23 -65.76 1.37 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.546 0 O-C-N 124.889 1.368 . . . . 0.0 109.296 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -56.15 -8.68 2.52 Favored Glycine 0 C--N 1.345 1.063 0 N-CA-C 109.27 -1.532 . . . . 0.0 109.27 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.49 ' CD ' HH21 ' B' ' 32' ' ' ARG . 0.0 OUTLIER -41.27 101.9 0.02 OUTLIER 'General case' 0 C--O 1.24 0.581 0 O-C-N 124.992 1.054 . . . . 0.0 109.295 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . 0.652 ' HE ' ' N ' ' B' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.377 0 O-C-N 124.969 1.418 . . . . 0.0 109.302 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' MET . . . . . 0.517 ' O ' ' CD ' ' A' ' 5' ' ' LYS . 4.2 ttp . . . . . 0 C--O 1.24 0.599 0 CA-C-O 118.349 -0.834 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ASP . . . . . 0.482 ' HA ' ' CD ' ' A' ' 5' ' ' LYS . 4.5 m-20 -52.08 -38.05 55.92 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.061 1.476 . . . . 0.0 109.331 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -87.24 -14.92 39.69 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 125.004 1.44 . . . . 0.0 109.325 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ILE . . . . . 0.548 HG23 ' CG2' ' B' ' 4' ' ' ILE . 0.9 OUTLIER -76.45 -46.95 31.15 Favored 'Isoleucine or valine' 0 C--O 1.239 0.504 0 O-C-N 125.018 1.449 . . . . 0.0 109.343 179.96 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' LYS . . . . . 0.517 ' CD ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -53.05 -34.79 58.05 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.024 1.453 . . . . 0.0 109.305 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' LYS . . . . . 0.45 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 6.6 mtpt -84.92 -31.85 23.42 Favored 'General case' 0 C--O 1.241 0.611 0 O-C-N 124.985 1.428 . . . . 0.0 109.348 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 18.6 tptp -52.02 -49.03 64.17 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 124.966 1.416 . . . . 0.0 109.285 -179.935 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' MET . . . . . 0.438 ' HE1' ' HZ3' ' B' ' 7' ' ' LYS . 19.2 ptm -70.27 -25.23 63.25 Favored 'General case' 0 C--O 1.239 0.524 0 O-C-N 124.951 1.407 . . . . 0.0 109.288 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.45 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 15.2 mt-30 -74.67 -27.1 60.27 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.958 1.411 . . . . 0.0 109.332 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -78.12 -39.54 40.94 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.074 1.484 . . . . 0.0 109.397 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.415 HD11 ' CA ' ' B' ' 12' ' ' LYS . 87.4 mt -77.95 -25.83 48.47 Favored 'General case' 0 C--O 1.24 0.591 0 O-C-N 124.993 1.433 . . . . 0.0 109.341 179.891 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' LYS . . . . . 0.487 ' HG2' ' CZ ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -76.51 -33.14 58.63 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.964 1.415 . . . . 0.0 109.27 -179.943 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -73.68 -40.85 63.37 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.009 1.443 . . . . 0.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.43 -34.07 75.32 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.946 1.403 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.5 t-20 -64.76 -47.81 76.83 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.007 1.442 . . . . 0.0 109.263 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . 0.487 ' CZ ' ' HG2' ' A' ' 12' ' ' LYS . 20.3 m-30 -58.03 -36.34 72.58 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.009 1.443 . . . . 0.0 109.29 -179.737 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' HIS . . . . . 0.522 ' HA ' HD22 ' A' ' 20' ' ' ASN . 0.0 OUTLIER -72.17 -36.64 69.34 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.02 1.45 . . . . 0.0 109.288 -179.582 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' LEU . . . . . 0.423 HD11 ' CB ' ' B' ' 18' ' ' LEU . 85.4 mt -76.02 -23.77 55.2 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 125.043 1.464 . . . . 0.0 109.277 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 2.3 tp10 -80.59 -50.45 9.96 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.993 1.433 . . . . 0.0 109.254 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.536 ' OD1' ' N ' ' A' ' 21' ' ' GLU . 31.0 p30 -70.7 -22.18 62.48 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.049 1.468 . . . . 0.0 109.362 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.536 ' N ' ' OD1' ' A' ' 20' ' ' ASN . 38.7 tt0 -80.98 -37.56 29.09 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.927 1.392 . . . . 0.0 109.25 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' VAL . . . . . 0.555 ' CG2' ' CG2' ' B' ' 22' ' ' VAL . 3.8 t -79.49 -41.47 22.35 Favored 'Isoleucine or valine' 0 C--O 1.239 0.526 0 O-C-N 124.939 1.399 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -62.83 -18.89 63.5 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 124.966 1.416 . . . . 0.0 109.244 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -96.35 -12.69 24.02 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.047 1.467 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 39.0 mt -101.71 -35.31 9.13 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.028 1.455 . . . . 0.0 109.286 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.472 ' CG ' ' O ' ' A' ' 22' ' ' VAL . 0.0 OUTLIER -60.01 -24.76 64.75 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.004 1.44 . . . . 0.0 109.3 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.5 -12.75 60.08 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.997 1.436 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' LEU . . . . . 0.524 ' CD2' HG11 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -104.38 -33.03 8.76 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.032 1.458 . . . . 0.0 109.351 179.99 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' VAL . . . . . 0.58 ' C ' ' H ' ' A' ' 31' ' ' GLU . 9.5 t -109.86 -60.48 2.85 Favored 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 125.004 1.44 . . . . 0.0 109.352 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -63.08 3.87 0.94 Allowed Glycine 0 C--N 1.346 1.129 0 N-CA-C 109.344 -1.502 . . . . 0.0 109.344 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' GLU . . . . . 0.58 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.9 OUTLIER -42.81 156.66 0.04 OUTLIER 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.935 1.021 . . . . 0.0 109.32 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.344 0.353 0 O-C-N 125.002 1.439 . . . . 0.0 109.325 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 1' ' ' MET . . . . . 0.463 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.1 OUTLIER . . . . . 0 C--O 1.239 0.551 0 CA-C-O 118.395 -0.812 . . . . 0.0 109.322 . . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.6 -35.9 43.48 Favored 'General case' 0 C--O 1.241 0.607 0 O-C-N 125.048 1.468 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.43 -17.09 29.44 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.973 1.42 . . . . 0.0 109.333 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 4' ' ' ILE . . . . . 0.548 ' CG2' HG23 ' A' ' 4' ' ' ILE . 0.8 OUTLIER -74.25 -46.79 43.4 Favored 'Isoleucine or valine' 0 C--O 1.239 0.541 0 O-C-N 124.97 1.419 . . . . 0.0 109.275 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.68 -32.55 63.37 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.964 1.415 . . . . 0.0 109.349 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 6' ' ' LYS . . . . . 0.425 ' HZ1' ' HG2' ' B' ' 6' ' ' LYS . 4.1 mttm -89.35 -29.87 18.81 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 125.012 1.445 . . . . 0.0 109.272 -179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 7' ' ' LYS . . . . . 0.469 ' HZ1' HD12 ' B' ' 11' ' ' LEU . 13.8 tptp -56.23 -49.54 73.82 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 125.012 1.445 . . . . 0.0 109.346 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 8' ' ' MET . . . . . 0.407 ' CE ' HD11 ' A' ' 4' ' ' ILE . 0.3 OUTLIER -63.51 -25.54 68.3 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.967 1.417 . . . . 0.0 109.298 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 41.5 mt-30 -80.99 -24.09 38.26 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.99 1.431 . . . . 0.0 109.321 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.37 -40.54 26.36 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 125.014 1.446 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 11' ' ' LEU . . . . . 0.477 HD11 ' CA ' ' A' ' 12' ' ' LYS . 25.8 mt -77.65 -25.38 49.61 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 124.957 1.41 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 12' ' ' LYS . . . . . 0.527 ' HD3' ' CE2' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -78.11 -33.42 50.56 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.935 1.397 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 13' ' ' LEU . . . . . 0.447 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.33 -46.51 32.82 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.019 1.45 . . . . 0.0 109.261 -179.937 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -60.83 -28.87 69.13 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.031 1.457 . . . . 0.0 109.313 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.1 t-20 -66.28 -50.03 65.09 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.978 1.424 . . . . 0.0 109.324 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 16' ' ' TYR . . . . . 0.527 ' CE2' ' HD3' ' B' ' 12' ' ' LYS . 9.6 m-30 -58.76 -37.8 77.06 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.976 1.422 . . . . 0.0 109.237 -179.777 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -71.76 -40.49 69.27 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.022 1.451 . . . . 0.0 109.329 -179.534 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 18' ' ' LEU . . . . . 0.423 ' CB ' HD11 ' A' ' 18' ' ' LEU . 22.0 mt -64.62 -42.39 95.56 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.974 1.421 . . . . 0.0 109.333 179.918 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 1.6 tm-20 -67.62 -43.16 81.08 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 125.034 1.459 . . . . 0.0 109.273 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 20' ' ' ASN . . . . . 0.479 ' O ' ' CG ' ' B' ' 24' ' ' ARG . 15.2 m-20 -67.19 -31.79 72.43 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.906 1.379 . . . . 0.0 109.268 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -81.55 -34.07 31.34 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.081 1.488 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 22' ' ' VAL . . . . . 0.555 ' CG2' ' CG2' ' A' ' 22' ' ' VAL . 3.0 t -78.36 -30.0 15.35 Favored 'Isoleucine or valine' 0 C--O 1.24 0.579 0 O-C-N 125.02 1.45 . . . . 0.0 109.25 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -63.72 -29.44 70.66 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 124.966 1.416 . . . . 0.0 109.351 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 24' ' ' ARG . . . . . 0.479 ' CG ' ' O ' ' B' ' 20' ' ' ASN . 0.0 OUTLIER -83.12 -42.73 17.03 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.947 1.404 . . . . 0.0 109.306 179.93 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 25' ' ' LEU . . . . . . . . . . . . . 64.0 mt -65.52 -42.64 91.8 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.053 1.47 . . . . 0.0 109.321 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 26' ' ' LYS . . . . . 0.424 ' HE2' ' CA ' ' B' ' 30' ' ' GLY . 0.0 OUTLIER -65.15 -27.56 68.81 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.943 1.402 . . . . 0.0 109.341 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 4.3 ttmm -79.97 -12.59 59.7 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.025 1.453 . . . . 0.0 109.312 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 28' ' ' LEU . . . . . 0.549 ' CD2' HG11 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -106.3 -34.39 7.48 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 125.033 1.458 . . . . 0.0 109.33 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 29' ' ' VAL . . . . . 0.524 HG11 ' CD2' ' A' ' 28' ' ' LEU . 5.0 t -109.88 -61.8 2.39 Favored 'Isoleucine or valine' 0 C--O 1.239 0.545 0 O-C-N 125.053 1.471 . . . . 0.0 109.332 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 30' ' ' GLY . . . . . 0.424 ' CA ' ' HE2' ' B' ' 26' ' ' LYS . . . -53.09 -10.37 1.12 Allowed Glycine 0 C--N 1.345 1.072 0 N-CA-C 109.33 -1.508 . . . . 0.0 109.33 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 31' ' ' GLU . . . . . 0.499 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.9 OUTLIER -58.36 153.11 16.22 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 124.979 1.047 . . . . 0.0 109.302 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 3.5 mmm-85 . . . . . 0 C--N 1.345 0.397 0 O-C-N 125.031 1.457 . . . . 0.0 109.315 -179.964 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 1' ' ' MET . . . . . 0.455 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 2.6 ttm . . . . . 0 C--O 1.239 0.549 0 CA-C-O 118.43 -0.795 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -52.82 -35.21 56.77 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.994 1.434 . . . . 0.0 109.274 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.05 -14.41 33.92 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.976 1.422 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ILE . . . . . 0.455 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 0.9 OUTLIER -77.06 -46.34 29.09 Favored 'Isoleucine or valine' 0 C--O 1.239 0.551 0 O-C-N 124.953 1.408 . . . . 0.0 109.309 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.56 -34.98 62.78 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 125.009 1.443 . . . . 0.0 109.283 -179.919 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.437 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -86.16 -31.41 21.82 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.996 1.435 . . . . 0.0 109.288 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 15.4 tptp -52.39 -50.57 62.17 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.937 1.398 . . . . 0.0 109.274 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -67.91 -26.79 66.16 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.998 1.436 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.493 ' HA ' ' CG ' ' A' ' 12' ' ' LYS . 26.4 mt-30 -74.09 -25.51 59.85 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.957 1.41 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.02 -37.19 19.19 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.016 1.448 . . . . 0.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.466 ' CD1' ' HB2' ' B' ' 12' ' ' LYS . 18.7 mt -77.16 -27.97 53.98 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.996 1.435 . . . . 0.0 109.311 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.513 ' HD3' ' CE2' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -78.37 -31.63 48.58 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.023 1.452 . . . . 0.0 109.302 -179.966 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.416 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -74.75 -39.23 61.94 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.985 1.428 . . . . 0.0 109.303 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -70.53 -31.55 68.67 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.975 1.422 . . . . 0.0 109.286 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.2 t-20 -62.51 -49.51 75.05 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.945 1.403 . . . . 0.0 109.285 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' TYR . . . . . 0.513 ' CE2' ' HD3' ' A' ' 12' ' ' LYS . 1.8 m-30 -63.72 -35.77 81.65 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.016 1.448 . . . . 0.0 109.29 -179.777 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.28 -34.14 72.42 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.023 1.452 . . . . 0.0 109.291 -179.525 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 54.1 mt -76.42 -47.23 23.84 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.033 1.458 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -63.37 -35.18 79.55 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.988 1.43 . . . . 0.0 109.352 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.478 ' O ' ' CG ' ' A' ' 24' ' ' ARG . 16.4 m-20 -67.01 -28.67 68.43 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 124.969 1.418 . . . . 0.0 109.275 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -87.01 -35.94 18.51 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.971 1.419 . . . . 0.0 109.321 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.486 ' CG2' HG23 ' B' ' 22' ' ' VAL . 54.9 t -76.36 -27.87 17.8 Favored 'Isoleucine or valine' 0 C--O 1.24 0.564 0 O-C-N 124.979 1.424 . . . . 0.0 109.253 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.47 -31.28 71.92 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 124.977 1.423 . . . . 0.0 109.347 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.478 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -82.68 -42.59 17.92 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.951 1.407 . . . . 0.0 109.299 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 70.9 mt -67.83 -42.28 81.69 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.977 1.423 . . . . 0.0 109.301 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.463 ' HA ' ' H ' ' A' ' 30' ' ' GLY . 20.2 mtpt -61.15 -31.19 70.91 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.015 1.447 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -69.7 -10.06 56.82 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 125.012 1.445 . . . . 0.0 109.266 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.528 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.4 OUTLIER -111.19 -33.21 6.52 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.962 1.414 . . . . 0.0 109.322 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.569 ' C ' ' H ' ' A' ' 31' ' ' GLU . 6.8 t -106.39 -62.99 1.94 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.587 0 O-C-N 125.01 1.444 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' GLY . . . . . 0.463 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -65.45 9.96 0.51 Allowed Glycine 0 C--N 1.345 1.035 0 N-CA-C 109.326 -1.51 . . . . 0.0 109.326 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.569 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.6 OUTLIER -42.71 119.16 1.38 Allowed 'General case' 0 C--O 1.24 0.564 0 O-C-N 124.95 1.03 . . . . 0.0 109.286 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.408 0 O-C-N 124.995 1.434 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 1' ' ' MET . . . . . 0.45 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 4.5 ttm . . . . . 0 C--O 1.24 0.572 0 CA-C-O 118.437 -0.792 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -52.56 -35.12 53.12 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 124.93 1.394 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.21 -15.39 31.5 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.965 1.415 . . . . 0.0 109.286 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 4' ' ' ILE . . . . . 0.45 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.9 OUTLIER -76.26 -45.83 34.36 Favored 'Isoleucine or valine' 0 C--O 1.24 0.567 0 O-C-N 125.003 1.44 . . . . 0.0 109.332 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.09 -34.63 63.81 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.016 1.447 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 2.0 mtmm -88.33 -28.07 21.25 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.004 1.44 . . . . 0.0 109.328 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 19.3 tptp -55.36 -50.38 69.82 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.027 1.454 . . . . 0.0 109.34 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 8' ' ' MET . . . . . 0.403 ' O ' ' HB3' ' B' ' 12' ' ' LYS . 5.2 ptt? -65.33 -25.47 67.62 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.972 1.42 . . . . 0.0 109.312 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 39.1 mt-30 -80.78 -21.13 41.24 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.94 1.4 . . . . 0.0 109.29 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.02 -42.34 24.01 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.049 1.468 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.463 HD13 ' CA ' ' A' ' 12' ' ' LYS . 86.7 mt -77.67 -25.54 49.61 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.014 1.446 . . . . 0.0 109.262 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 12' ' ' LYS . . . . . 0.532 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -75.93 -33.23 59.84 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.022 1.451 . . . . 0.0 109.274 -179.938 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 13' ' ' LEU . . . . . 0.444 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.57 -45.79 35.74 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.984 1.428 . . . . 0.0 109.312 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -61.14 -33.99 74.28 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.02 1.45 . . . . 0.0 109.29 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -60.02 -49.6 77.01 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.025 1.453 . . . . 0.0 109.329 179.93 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 16' ' ' TYR . . . . . 0.532 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 7.7 m-30 -60.49 -39.67 88.55 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.012 1.445 . . . . 0.0 109.301 -179.767 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.8 -40.34 88.05 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.045 1.466 . . . . 0.0 109.332 -179.59 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 80.4 mt -66.62 -37.68 85.35 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.991 1.432 . . . . 0.0 109.3 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 5.5 tp10 -67.03 -50.47 61.94 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.963 1.414 . . . . 0.0 109.277 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 13.0 m-20 -62.78 -32.89 74.14 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.977 1.423 . . . . 0.0 109.295 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 54.3 tt0 -78.1 -30.33 49.48 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 125.024 1.453 . . . . 0.0 109.302 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 22' ' ' VAL . . . . . 0.486 HG23 ' CG2' ' A' ' 22' ' ' VAL . 2.1 t -77.9 -36.41 22.04 Favored 'Isoleucine or valine' 0 C--O 1.24 0.557 0 O-C-N 125.045 1.466 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.62 -21.66 64.47 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.003 1.439 . . . . 0.0 109.262 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 6.6 mpt_? -90.63 -31.27 16.71 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.938 1.399 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 25' ' ' LEU . . . . . 0.409 ' CD2' ' HB ' ' A' ' 29' ' ' VAL . 41.7 mt -79.38 -40.26 30.56 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.042 1.464 . . . . 0.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 2.8 mmpt? -66.67 -25.71 66.69 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.944 1.402 . . . . 0.0 109.333 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -81.82 -13.07 58.16 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.961 1.413 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 28' ' ' LEU . . . . . 0.548 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -102.2 -35.69 8.79 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.028 1.455 . . . . 0.0 109.28 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 29' ' ' VAL . . . . . 0.528 HG13 ' CD2' ' A' ' 28' ' ' LEU . 5.0 t -106.66 -63.58 1.82 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.568 0 O-C-N 125.036 1.46 . . . . 0.0 109.294 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.053 0 N-CA-C 109.31 -1.516 . . . . 0.0 109.31 -179.97 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 1' ' ' MET . . . . . 0.508 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 4.0 ttp . . . . . 0 C--O 1.24 0.572 0 CA-C-O 118.379 -0.819 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.25 -35.36 17.41 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 125.037 1.46 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.27 -15.56 28.97 Favored 'General case' 0 C--O 1.241 0.627 0 O-C-N 124.993 1.433 . . . . 0.0 109.233 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ILE . . . . . 0.508 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -78.95 -45.17 24.64 Favored 'Isoleucine or valine' 0 C--O 1.24 0.57 0 O-C-N 124.966 1.416 . . . . 0.0 109.249 -179.94 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.422 ' HG2' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -53.3 -35.9 60.64 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.913 1.383 . . . . 0.0 109.335 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.448 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 1.1 mtpp -86.82 -32.29 20.39 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 124.903 1.377 . . . . 0.0 109.326 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 17.2 tptt -51.08 -44.66 61.24 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.009 1.443 . . . . 0.0 109.303 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 7.7 ptt? -75.2 -22.11 58.22 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.088 1.492 . . . . 0.0 109.333 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.448 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 26.8 mt-30 -73.23 -30.47 63.5 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.001 1.438 . . . . 0.0 109.286 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.445 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.4 OUTLIER -78.98 -37.21 39.95 Favored 'General case' 0 C--O 1.239 0.522 0 O-C-N 125.013 1.446 . . . . 0.0 109.302 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 16.4 mt -77.95 -26.43 48.86 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 124.969 1.418 . . . . 0.0 109.28 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.0 mtmm -74.69 -35.41 62.75 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 125.035 1.459 . . . . 0.0 109.315 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.53 -40.64 66.61 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.981 1.426 . . . . 0.0 109.296 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -69.69 -31.58 69.7 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.002 1.439 . . . . 0.0 109.314 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.0 t-20 -63.96 -49.12 73.8 Favored 'General case' 0 C--O 1.241 0.606 0 O-C-N 125.018 1.449 . . . . 0.0 109.354 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -61.88 -35.39 78.17 Favored 'General case' 0 C--O 1.241 0.607 0 O-C-N 125.031 1.457 . . . . 0.0 109.295 -179.818 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -72.41 -34.63 67.99 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.965 1.416 . . . . 0.0 109.222 -179.474 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 35.6 mt -76.72 -44.64 32.51 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.005 1.441 . . . . 0.0 109.283 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' GLU . . . . . 0.412 ' O ' ' CB ' ' A' ' 23' ' ' ALA . 1.8 tp10 -64.04 -36.49 84.18 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.942 1.401 . . . . 0.0 109.32 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 20.2 m-20 -68.27 -28.55 67.3 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.001 1.438 . . . . 0.0 109.249 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.3 tt0 -84.51 -38.51 19.97 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.01 1.443 . . . . 0.0 109.391 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 42.3 t -76.65 -40.12 32.78 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 125.067 1.479 . . . . 0.0 109.318 179.922 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.412 ' CB ' ' O ' ' A' ' 19' ' ' GLU . . . -66.43 -20.5 66.07 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.011 1.444 . . . . 0.0 109.305 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 2.1 mtt85 -92.36 -29.09 16.51 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 125.022 1.451 . . . . 0.0 109.284 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 69.2 mt -84.38 -35.5 23.11 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.928 1.392 . . . . 0.0 109.309 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.552 ' HA ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.4 -25.44 62.1 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 124.952 1.407 . . . . 0.0 109.327 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.24 -14.6 58.94 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.913 1.383 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.564 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -105.89 -35.15 7.4 Favored 'General case' 0 C--O 1.241 0.632 0 O-C-N 125.003 1.439 . . . . 0.0 109.28 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.549 HG13 ' CD2' ' B' ' 28' ' ' LEU . 7.5 t -108.26 -61.01 2.65 Favored 'Isoleucine or valine' 0 C--O 1.241 0.62 0 O-C-N 124.97 1.419 . . . . 0.0 109.288 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' GLY . . . . . 0.47 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -57.58 -2.59 0.78 Allowed Glycine 0 C--N 1.345 1.069 0 N-CA-C 109.255 -1.538 . . . . 0.0 109.255 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.527 ' H ' ' C ' ' A' ' 29' ' ' VAL . 5.0 pt-20 -43.53 157.77 0.04 OUTLIER 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.046 1.086 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.344 0.344 0 O-C-N 125.019 1.45 . . . . 0.0 109.341 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 1' ' ' MET . . . . . 0.442 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.241 0.627 0 CA-C-O 118.363 -0.827 . . . . 0.0 109.26 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -54.0 -35.21 61.63 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.99 1.431 . . . . 0.0 109.293 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.77 -15.65 31.95 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 124.975 1.422 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 4' ' ' ILE . . . . . 0.442 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.9 OUTLIER -73.89 -47.26 43.79 Favored 'Isoleucine or valine' 0 C--O 1.24 0.579 0 O-C-N 125.031 1.457 . . . . 0.0 109.329 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.49 -33.01 63.34 Favored 'General case' 0 C--O 1.241 0.622 0 O-C-N 125.032 1.457 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 6' ' ' LYS . . . . . 0.422 ' O ' ' CG ' ' B' ' 10' ' ' MET . 0.4 OUTLIER -89.33 -27.29 20.6 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.948 1.405 . . . . 0.0 109.357 179.905 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 7' ' ' LYS . . . . . 0.786 ' HZ2' HD11 ' B' ' 11' ' ' LEU . 8.7 tptp -55.16 -50.33 69.58 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 124.973 1.42 . . . . 0.0 109.323 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 3.2 ptt? -64.8 -26.93 68.56 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 125.0 1.437 . . . . 0.0 109.265 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 39.1 mt-30 -79.77 -24.32 41.59 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.033 1.458 . . . . 0.0 109.314 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 10' ' ' MET . . . . . 0.422 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.0 OUTLIER -83.17 -39.59 20.82 Favored 'General case' 0 C--O 1.239 0.501 0 O-C-N 125.025 1.453 . . . . 0.0 109.347 179.95 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.786 HD11 ' HZ2' ' B' ' 7' ' ' LYS . 5.4 mt -76.86 -27.18 54.96 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.061 1.476 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 12' ' ' LYS . . . . . 0.488 ' HG3' ' CZ ' ' B' ' 16' ' ' TYR . 0.8 OUTLIER -78.72 -33.19 46.93 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.001 1.438 . . . . 0.0 109.33 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 13' ' ' LEU . . . . . 0.449 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.96 -44.49 39.69 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.01 1.444 . . . . 0.0 109.295 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -62.53 -34.7 77.42 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 124.965 1.415 . . . . 0.0 109.302 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -61.16 -49.49 76.99 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.988 1.43 . . . . 0.0 109.33 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 16' ' ' TYR . . . . . 0.488 ' CZ ' ' HG3' ' B' ' 12' ' ' LYS . 10.8 m-85 -59.34 -38.83 81.36 Favored 'General case' 0 C--O 1.239 0.505 0 O-C-N 124.959 1.412 . . . . 0.0 109.276 -179.79 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.35 -41.28 76.81 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.981 1.425 . . . . 0.0 109.348 -179.582 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 79.7 mt -66.13 -37.83 86.67 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.965 1.416 . . . . 0.0 109.248 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -67.26 -51.73 49.42 Favored 'General case' 0 C--O 1.239 0.522 0 O-C-N 125.019 1.449 . . . . 0.0 109.366 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 19.4 m-20 -62.23 -31.8 72.39 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.055 1.472 . . . . 0.0 109.36 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 6.7 tp10 -78.99 -31.34 44.82 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.989 1.431 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.1 t -78.18 -36.32 21.04 Favored 'Isoleucine or valine' 0 C--O 1.24 0.594 0 O-C-N 125.036 1.46 . . . . 0.0 109.339 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.51 -19.75 63.72 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.03 1.456 . . . . 0.0 109.237 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 1.4 mpt_? -92.93 -32.71 14.46 Favored 'General case' 0 C--O 1.239 0.512 0 O-C-N 125.026 1.454 . . . . 0.0 109.292 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 25' ' ' LEU . . . . . 0.412 HD11 ' HZ2' ' A' ' 26' ' ' LYS . 43.3 mt -78.39 -40.41 36.23 Favored 'General case' 0 C--O 1.238 0.476 0 O-C-N 125.069 1.481 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.55 -26.17 68.44 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.043 1.464 . . . . 0.0 109.318 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 27' ' ' LYS . . . . . 0.531 ' CB ' ' NZ ' ' B' ' 27' ' ' LYS . 0.0 OUTLIER -81.78 -10.38 59.36 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.916 1.385 . . . . 0.0 109.337 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 28' ' ' LEU . . . . . 0.549 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.27 -35.06 7.68 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.051 1.469 . . . . 0.0 109.263 -179.94 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 29' ' ' VAL . . . . . 0.564 HG13 ' CD2' ' A' ' 28' ' ' LEU . 12.1 t -109.45 -63.91 1.78 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.569 0 O-C-N 124.922 1.389 . . . . 0.0 109.29 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.043 0 N-CA-C 109.295 -1.522 . . . . 0.0 109.295 179.993 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 1' ' ' MET . . . . . 0.566 ' HG3' ' HE2' ' B' ' 1' ' ' MET . 6.5 ttm . . . . . 0 C--O 1.239 0.55 0 CA-C-O 118.432 -0.794 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 2' ' ' ASP . . . . . 0.477 ' HA ' ' CD ' ' A' ' 5' ' ' LYS . 0.8 OUTLIER -50.15 -38.29 38.64 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.988 1.43 . . . . 0.0 109.331 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -88.68 -14.98 36.04 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 125.074 1.484 . . . . 0.0 109.281 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ILE . . . . . 0.529 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 0.9 OUTLIER -77.48 -46.11 28.22 Favored 'Isoleucine or valine' 0 C--O 1.241 0.627 0 O-C-N 125.026 1.454 . . . . 0.0 109.339 179.956 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.521 ' CD ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -52.19 -36.04 50.73 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.946 1.404 . . . . 0.0 109.329 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.436 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 3.0 mtpt -86.26 -31.99 21.36 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.022 1.451 . . . . 0.0 109.307 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LYS . . . . . 0.573 ' HZ1' ' HZ1' ' B' ' 12' ' ' LYS . 9.6 tptp -53.68 -49.11 68.72 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.001 1.438 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' MET . . . . . 0.405 ' CE ' ' HA ' ' A' ' 5' ' ' LYS . 2.0 ptt? -69.38 -24.25 63.85 Favored 'General case' 0 C--O 1.241 0.644 0 O-C-N 125.006 1.441 . . . . 0.0 109.324 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.436 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 15.9 mt-30 -74.22 -26.73 60.42 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.914 1.384 . . . . 0.0 109.264 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -79.55 -39.28 32.22 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.024 1.453 . . . . 0.0 109.31 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.569 ' CD1' ' HD3' ' B' ' 12' ' ' LYS . 71.9 mt -77.47 -26.42 51.36 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.004 1.44 . . . . 0.0 109.264 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.478 ' CG ' ' OH ' ' A' ' 16' ' ' TYR . 16.1 ttpp -76.23 -31.89 58.63 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.021 1.45 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.64 -40.39 56.23 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.964 1.415 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.53 -32.81 74.4 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.015 1.447 . . . . 0.0 109.244 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.5 t-20 -63.37 -48.3 78.48 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.983 1.427 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 16' ' ' TYR . . . . . 0.478 ' OH ' ' CG ' ' A' ' 12' ' ' LYS . 10.4 m-85 -62.15 -36.61 82.36 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.999 1.437 . . . . 0.0 109.318 -179.836 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.3 -34.6 70.77 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 124.982 1.426 . . . . 0.0 109.276 -179.495 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.423 ' HB2' HD13 ' B' ' 18' ' ' LEU . 55.2 mt -75.96 -44.45 39.81 Favored 'General case' 0 C--O 1.241 0.613 0 O-C-N 125.058 1.474 . . . . 0.0 109.298 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -66.01 -36.34 83.02 Favored 'General case' 0 C--O 1.238 0.482 0 O-C-N 124.962 1.414 . . . . 0.0 109.353 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 20.3 m-20 -67.99 -28.35 67.35 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.081 1.488 . . . . 0.0 109.244 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -83.53 -38.04 22.26 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 125.051 1.47 . . . . 0.0 109.314 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 49.1 t -76.99 -39.34 29.37 Favored 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 124.903 1.377 . . . . 0.0 109.274 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.24 -21.06 66.28 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.924 1.39 . . . . 0.0 109.258 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -91.39 -29.99 16.77 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.972 1.42 . . . . 0.0 109.289 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 69.4 mt -83.14 -35.54 25.48 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.027 1.454 . . . . 0.0 109.335 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.545 ' HA ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -57.78 -26.84 62.46 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.014 1.446 . . . . 0.0 109.263 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 27' ' ' LYS . . . . . 0.515 ' CB ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -78.17 -13.64 59.78 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.959 1.412 . . . . 0.0 109.329 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.552 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -107.26 -33.66 7.34 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.07 1.481 . . . . 0.0 109.334 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.554 ' C ' ' H ' ' A' ' 31' ' ' GLU . 5.6 t -110.35 -57.51 4.04 Favored 'Isoleucine or valine' 0 C--O 1.24 0.59 0 O-C-N 124.971 1.419 . . . . 0.0 109.265 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 30' ' ' GLY . . . . . 0.531 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -61.66 2.89 0.74 Allowed Glycine 0 C--N 1.345 1.034 0 N-CA-C 109.326 -1.51 . . . . 0.0 109.326 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.554 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -43.49 157.37 0.04 OUTLIER 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.066 1.098 . . . . 0.0 109.314 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.374 0 O-C-N 124.953 1.408 . . . . 0.0 109.363 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 1' ' ' MET . . . . . 0.566 ' HE2' ' HG3' ' A' ' 1' ' ' MET . 0.1 OUTLIER . . . . . 0 C--O 1.241 0.615 0 CA-C-O 118.427 -0.797 . . . . 0.0 109.264 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -53.67 -35.33 60.95 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.937 1.398 . . . . 0.0 109.307 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.92 -14.79 33.42 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.936 1.398 . . . . 0.0 109.302 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 4' ' ' ILE . . . . . 0.519 HG22 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -75.92 -46.66 34.53 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 125.051 1.469 . . . . 0.0 109.345 179.9 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.08 -33.26 62.63 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.98 1.425 . . . . 0.0 109.271 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 6' ' ' LYS . . . . . 0.442 ' O ' ' CG ' ' B' ' 10' ' ' MET . 1.0 OUTLIER -88.85 -26.48 21.62 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.972 1.42 . . . . 0.0 109.321 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 32.2 tptt -56.88 -48.69 77.58 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.937 1.398 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 8' ' ' MET . . . . . 0.498 ' O ' ' CD1' ' A' ' 11' ' ' LEU . 7.7 ptm -67.09 -23.17 65.82 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.044 1.465 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 38.1 mt-30 -85.44 -22.35 28.34 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.009 1.443 . . . . 0.0 109.248 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 10' ' ' MET . . . . . 0.442 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.0 OUTLIER -80.33 -36.59 34.0 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 124.982 1.426 . . . . 0.0 109.4 179.929 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 60.8 mt -77.45 -27.4 52.14 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.071 1.482 . . . . 0.0 109.338 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 12' ' ' LYS . . . . . 0.573 ' HZ1' ' HZ1' ' A' ' 7' ' ' LYS . 0.8 OUTLIER -77.87 -39.64 42.62 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.007 1.442 . . . . 0.0 109.35 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 13' ' ' LEU . . . . . 0.518 ' HA ' ' CD2' ' B' ' 16' ' ' TYR . 2.1 tm? -65.21 -41.8 94.1 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.994 1.434 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.58 -31.4 71.44 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.02 1.45 . . . . 0.0 109.372 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.6 t30 -61.2 -49.45 77.13 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.953 1.408 . . . . 0.0 109.32 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 16' ' ' TYR . . . . . 0.518 ' CD2' ' HA ' ' B' ' 13' ' ' LEU . 1.0 OUTLIER -56.35 -43.08 78.76 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 125.047 1.467 . . . . 0.0 109.297 -179.769 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -66.83 -43.51 83.54 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.076 1.485 . . . . 0.0 109.301 -179.528 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 18' ' ' LEU . . . . . 0.423 HD13 ' HB2' ' A' ' 18' ' ' LEU . 84.5 mt -63.5 -36.94 85.44 Favored 'General case' 0 C--O 1.241 0.636 0 O-C-N 125.015 1.447 . . . . 0.0 109.29 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -68.18 -54.52 17.28 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.02 1.45 . . . . 0.0 109.392 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 13.6 m-20 -58.37 -32.53 68.66 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.006 1.441 . . . . 0.0 109.284 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -78.82 -32.17 46.12 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 124.954 1.409 . . . . 0.0 109.334 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.1 t -78.0 -38.18 23.99 Favored 'Isoleucine or valine' 0 C--O 1.239 0.526 0 O-C-N 124.905 1.378 . . . . 0.0 109.332 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.69 -21.12 64.44 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.994 1.434 . . . . 0.0 109.309 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 12.2 mtt180 -90.23 -32.94 16.36 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 124.994 1.434 . . . . 0.0 109.306 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 25' ' ' LEU . . . . . 0.422 HD11 ' CD ' ' A' ' 26' ' ' LYS . 41.3 mt -79.21 -40.63 30.24 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 124.937 1.398 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 1.4 mtpt -62.38 -27.24 68.94 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.024 1.453 . . . . 0.0 109.298 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.12 -11.76 59.73 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.018 1.449 . . . . 0.0 109.281 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 28' ' ' LEU . . . . . 0.542 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -104.24 -34.79 8.22 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.026 1.454 . . . . 0.0 109.292 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 29' ' ' VAL . . . . . 0.552 HG13 ' CD2' ' A' ' 28' ' ' LEU . 10.3 t -109.35 -63.18 1.94 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 124.975 1.422 . . . . 0.0 109.302 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.049 0 N-CA-C 109.305 -1.518 . . . . 0.0 109.305 -179.97 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 1' ' ' MET . . . . . 0.484 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.239 0.542 0 CA-C-O 118.45 -0.786 . . . . 0.0 109.302 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.3 -34.85 35.02 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 125.009 1.443 . . . . 0.0 109.329 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.16 -14.79 30.45 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 125.064 1.477 . . . . 0.0 109.327 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ILE . . . . . 0.528 HG22 ' CG2' ' B' ' 4' ' ' ILE . 1.0 OUTLIER -78.61 -45.36 25.61 Favored 'Isoleucine or valine' 0 C--O 1.24 0.596 0 O-C-N 125.05 1.469 . . . . 0.0 109.26 -179.915 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.1 -35.91 60.15 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 124.955 1.409 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.462 ' O ' ' CG ' ' A' ' 10' ' ' MET . 0.8 OUTLIER -85.87 -30.88 22.55 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.03 1.456 . . . . 0.0 109.294 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 28.8 tptt -51.0 -43.94 60.89 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.054 1.471 . . . . 0.0 109.333 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' MET . . . . . 0.493 ' HE3' HD13 ' B' ' 4' ' ' ILE . 8.3 ptp -75.93 -22.32 56.13 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.934 1.396 . . . . 0.0 109.275 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.426 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 30.4 mt-30 -73.28 -30.16 63.23 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.938 1.399 . . . . 0.0 109.263 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.462 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -79.79 -36.57 36.83 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 124.96 1.413 . . . . 0.0 109.304 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.401 ' HB3' ' HB3' ' B' ' 11' ' ' LEU . 30.7 mt -77.59 -26.86 51.08 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.964 1.415 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.436 ' HG3' ' CD1' ' B' ' 11' ' ' LEU . 13.8 mtmm -75.35 -36.35 61.0 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.978 1.424 . . . . 0.0 109.344 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.74 -41.61 64.96 Favored 'General case' 0 C--O 1.241 0.617 0 O-C-N 124.976 1.422 . . . . 0.0 109.322 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -66.7 -31.55 72.28 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.976 1.422 . . . . 0.0 109.343 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.9 t-20 -64.89 -48.31 74.66 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 124.975 1.422 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -65.05 -36.54 84.68 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.064 1.478 . . . . 0.0 109.31 -179.804 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -67.5 -33.95 76.14 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 124.911 1.382 . . . . 0.0 109.312 -179.463 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.4 ' HB3' ' HB3' ' B' ' 18' ' ' LEU . 42.3 mt -77.19 -44.51 29.86 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.97 1.419 . . . . 0.0 109.293 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.8 -33.83 74.5 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.945 1.403 . . . . 0.0 109.259 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 27.2 m-20 -67.08 -34.77 78.37 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 125.015 1.447 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.425 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 2.3 tt0 -80.74 -44.67 18.28 Favored 'General case' 0 C--O 1.24 0.599 0 O-C-N 125.051 1.469 . . . . 0.0 109.327 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.509 HG23 ' CG2' ' B' ' 22' ' ' VAL . 15.1 t -64.68 -32.47 58.06 Favored 'Isoleucine or valine' 0 C--O 1.24 0.602 0 O-C-N 124.951 1.407 . . . . 0.0 109.318 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -59.0 -20.7 55.52 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.956 1.41 . . . . 0.0 109.284 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -91.81 -39.82 11.55 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.047 1.467 . . . . 0.0 109.336 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.476 ' CD2' ' HB3' ' B' ' 25' ' ' LEU . 6.8 mp -72.73 -40.77 65.84 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.976 1.423 . . . . 0.0 109.292 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.581 ' HA ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -59.45 -24.73 63.78 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.986 1.429 . . . . 0.0 109.258 -179.907 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -81.41 -16.06 53.3 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 124.963 1.415 . . . . 0.0 109.242 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.533 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.6 OUTLIER -106.72 -34.32 7.33 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.012 1.445 . . . . 0.0 109.317 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.463 ' C ' ' H ' ' A' ' 31' ' ' GLU . 6.3 t -105.54 -59.19 3.49 Favored 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 124.968 1.418 . . . . 0.0 109.32 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 30' ' ' GLY . . . . . 0.478 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -61.71 -1.5 2.73 Favored Glycine 0 C--N 1.346 1.094 0 N-CA-C 109.292 -1.523 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.463 ' H ' ' C ' ' A' ' 29' ' ' VAL . 4.2 pt-20 -43.2 133.67 3.91 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.985 1.05 . . . . 0.0 109.235 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.642 ' N ' ' HE ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.44 0 O-C-N 125.005 1.441 . . . . 0.0 109.337 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 1' ' ' MET . . . . . 0.438 ' O ' ' CD ' ' B' ' 5' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--O 1.24 0.568 0 CA-C-O 118.375 -0.821 . . . . 0.0 109.238 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.05 -42.26 65.59 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.055 1.472 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -82.33 -17.76 44.59 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 125.037 1.461 . . . . 0.0 109.245 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 4' ' ' ILE . . . . . 0.528 ' CG2' HG22 ' A' ' 4' ' ' ILE . 1.0 OUTLIER -73.3 -47.16 47.59 Favored 'Isoleucine or valine' 0 C--O 1.24 0.556 0 O-C-N 125.094 1.496 . . . . 0.0 109.336 179.929 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 5' ' ' LYS . . . . . 0.438 ' CD ' ' O ' ' B' ' 1' ' ' MET . 0.1 OUTLIER -53.27 -34.13 55.99 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.047 1.467 . . . . 0.0 109.276 -179.958 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -90.06 -27.37 19.74 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.97 1.419 . . . . 0.0 109.296 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 7' ' ' LYS . . . . . 0.551 ' HZ2' HD11 ' B' ' 11' ' ' LEU . 8.4 tptp -55.75 -50.63 69.86 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 124.991 1.432 . . . . 0.0 109.309 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -23.58 66.13 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.959 1.412 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 9' ' ' GLN . . . . . 0.545 ' HA ' ' CG ' ' B' ' 12' ' ' LYS . 31.8 mt-30 -79.08 -22.65 44.96 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.028 1.455 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.01 -37.84 18.52 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.024 1.453 . . . . 0.0 109.328 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.551 HD11 ' HZ2' ' B' ' 7' ' ' LYS . 22.6 mt -77.18 -28.33 53.95 Favored 'General case' 0 C--O 1.241 0.611 0 O-C-N 125.067 1.479 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 12' ' ' LYS . . . . . 0.556 ' HD3' ' CE2' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -77.7 -33.06 53.32 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.92 1.387 . . . . 0.0 109.277 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 13' ' ' LEU . . . . . 0.43 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -74.44 -43.67 55.17 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 124.97 1.419 . . . . 0.0 109.292 179.956 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -65.38 -32.13 73.6 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.968 1.418 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 7.3 t-20 -66.05 -49.55 67.27 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.04 1.462 . . . . 0.0 109.26 -179.884 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 16' ' ' TYR . . . . . 0.556 ' CE2' ' HD3' ' B' ' 12' ' ' LYS . 3.1 m-30 -59.17 -34.87 72.62 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.064 1.477 . . . . 0.0 109.287 -179.831 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.11 -36.87 61.62 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 125.042 1.464 . . . . 0.0 109.288 -179.486 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 18' ' ' LEU . . . . . 0.4 ' HB3' ' HB3' ' A' ' 18' ' ' LEU . 50.5 mt -70.46 -38.49 74.46 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 125.004 1.44 . . . . 0.0 109.291 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -67.94 -49.59 60.94 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.964 1.415 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 26.2 m-20 -64.07 -30.12 71.21 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.977 1.423 . . . . 0.0 109.338 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 55.2 tt0 -80.69 -32.36 35.93 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 125.026 1.454 . . . . 0.0 109.305 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 22' ' ' VAL . . . . . 0.509 ' CG2' HG23 ' A' ' 22' ' ' VAL . 2.1 t -77.3 -38.65 27.23 Favored 'Isoleucine or valine' 0 C--O 1.24 0.583 0 O-C-N 125.026 1.454 . . . . 0.0 109.301 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -70.04 -22.17 63.11 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.981 1.426 . . . . 0.0 109.348 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 58.1 mtt-85 -91.06 -26.71 19.03 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.995 1.434 . . . . 0.0 109.338 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 25' ' ' LEU . . . . . 0.476 ' HB3' ' CD2' ' A' ' 25' ' ' LEU . 46.2 mt -85.62 -41.38 15.27 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.005 1.44 . . . . 0.0 109.299 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 26' ' ' LYS . . . . . 0.425 ' HD2' HD21 ' A' ' 25' ' ' LEU . 18.3 mmmt -62.42 -25.13 67.79 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.002 1.439 . . . . 0.0 109.322 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 27' ' ' LYS . . . . . 0.503 ' CB ' ' NZ ' ' B' ' 27' ' ' LYS . 0.0 OUTLIER -83.27 -12.36 56.8 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.01 1.444 . . . . 0.0 109.283 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 28' ' ' LEU . . . . . 0.432 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -100.46 -35.41 9.56 Favored 'General case' 0 C--O 1.241 0.632 0 O-C-N 124.97 1.419 . . . . 0.0 109.28 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 29' ' ' VAL . . . . . 0.533 HG13 ' CD2' ' A' ' 28' ' ' LEU . 4.3 t -104.31 -66.51 1.21 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.526 0 O-C-N 125.006 1.441 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.346 1.102 0 N-CA-C 109.359 -1.496 . . . . 0.0 109.359 179.897 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 1' ' ' MET . . . . . 0.469 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.574 0 CA-C-O 118.428 -0.796 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -51.65 -35.32 41.74 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.943 1.402 . . . . 0.0 109.333 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.57 -14.19 33.01 Favored 'General case' 0 C--O 1.241 0.641 0 O-C-N 124.961 1.413 . . . . 0.0 109.354 179.915 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ILE . . . . . 0.522 HG22 ' CG2' ' B' ' 4' ' ' ILE . 1.0 OUTLIER -79.04 -45.71 24.08 Favored 'Isoleucine or valine' 0 C--O 1.239 0.552 0 O-C-N 124.951 1.407 . . . . 0.0 109.285 -179.95 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.424 ' O ' ' HG3' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -53.37 -35.55 60.41 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.026 1.454 . . . . 0.0 109.28 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.457 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 5.8 mtpt -86.7 -32.02 20.7 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.018 1.449 . . . . 0.0 109.286 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 10.1 tptt -51.16 -44.04 61.38 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.035 1.459 . . . . 0.0 109.357 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' MET . . . . . 0.425 ' HG2' ' H ' ' A' ' 8' ' ' MET . 12.6 ptm -76.5 -21.18 56.13 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 125.041 1.463 . . . . 0.0 109.312 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.457 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 25.5 mt-30 -73.91 -28.47 61.55 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.019 1.449 . . . . 0.0 109.324 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.444 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.4 OUTLIER -80.55 -39.85 27.0 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.047 1.467 . . . . 0.0 109.265 -179.938 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 38.0 mt -77.81 -26.15 49.36 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 125.057 1.473 . . . . 0.0 109.345 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.527 ' HG3' ' CZ ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -78.24 -33.19 49.89 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.04 1.463 . . . . 0.0 109.33 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.404 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -73.28 -41.42 63.64 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.013 1.445 . . . . 0.0 109.291 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.09 -30.48 70.52 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.973 1.421 . . . . 0.0 109.298 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -64.53 -48.79 73.78 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 125.014 1.446 . . . . 0.0 109.343 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' TYR . . . . . 0.527 ' CZ ' ' HG3' ' A' ' 12' ' ' LYS . 10.6 m-85 -61.41 -37.29 82.93 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.935 1.397 . . . . 0.0 109.318 -179.811 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -68.98 -33.0 72.98 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.051 1.469 . . . . 0.0 109.337 -179.56 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 22.2 mt -76.51 -44.1 36.55 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.942 1.401 . . . . 0.0 109.36 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -69.6 -33.81 73.21 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 125.031 1.457 . . . . 0.0 109.25 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 22.5 m-20 -67.67 -33.79 75.63 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.922 1.389 . . . . 0.0 109.305 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.443 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 0.2 OUTLIER -80.48 -45.94 16.7 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.916 1.385 . . . . 0.0 109.334 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 3.9 t -59.23 -32.98 49.39 Favored 'Isoleucine or valine' 0 C--O 1.239 0.528 0 O-C-N 124.998 1.436 . . . . 0.0 109.235 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -62.26 -21.92 65.58 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.076 1.485 . . . . 0.0 109.281 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 5.1 mtt-85 -90.54 -41.13 11.56 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 125.03 1.456 . . . . 0.0 109.343 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.552 ' CB ' HG21 ' B' ' 29' ' ' VAL . 6.8 mp -69.49 -38.11 77.53 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.984 1.428 . . . . 0.0 109.307 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.621 ' HA ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -59.6 -22.9 62.45 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 124.929 1.393 . . . . 0.0 109.357 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 1.1 ttmt -79.41 -13.78 59.38 Favored 'General case' 0 C--O 1.241 0.605 0 O-C-N 125.109 1.506 . . . . 0.0 109.262 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -110.5 -34.47 6.31 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.995 1.434 . . . . 0.0 109.276 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.536 HG13 ' CD2' ' B' ' 28' ' ' LEU . 2.8 t -106.9 -62.17 2.24 Favored 'Isoleucine or valine' 0 C--O 1.24 0.574 0 O-C-N 124.931 1.394 . . . . 0.0 109.277 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' GLY . . . . . 0.581 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -52.64 -11.19 1.16 Allowed Glycine 0 C--N 1.344 1.005 0 N-CA-C 109.323 -1.511 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.451 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -59.75 112.07 1.68 Allowed 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.997 1.057 . . . . 0.0 109.332 179.945 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.2 mpt_? . . . . . 0 C--N 1.345 0.381 0 O-C-N 124.969 1.418 . . . . 0.0 109.365 179.96 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 1' ' ' MET . . . . . 0.529 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--O 1.239 0.503 0 CA-C-O 118.377 -0.821 . . . . 0.0 109.28 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -51.85 -36.38 48.12 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 125.019 1.45 . . . . 0.0 109.324 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.31 -16.17 29.77 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 124.993 1.433 . . . . 0.0 109.272 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 4' ' ' ILE . . . . . 0.529 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.9 OUTLIER -74.48 -46.85 41.92 Favored 'Isoleucine or valine' 0 C--O 1.239 0.545 0 O-C-N 125.03 1.457 . . . . 0.0 109.33 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 5' ' ' LYS . . . . . 0.436 ' H ' ' HG2' ' B' ' 5' ' ' LYS . 5.5 ptpt -55.05 -33.16 62.46 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.918 1.386 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -88.46 -27.71 21.33 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 125.011 1.445 . . . . 0.0 109.263 -179.918 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 10.3 tptm -55.59 -50.64 69.56 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.948 1.405 . . . . 0.0 109.294 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 8' ' ' MET . . . . . 0.412 ' O ' ' CG ' ' B' ' 12' ' ' LYS . 0.0 OUTLIER -63.75 -27.28 69.09 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.003 1.439 . . . . 0.0 109.353 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 9' ' ' GLN . . . . . 0.515 ' HA ' ' CG ' ' B' ' 12' ' ' LYS . 48.2 mt-30 -76.6 -24.27 53.45 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.066 1.479 . . . . 0.0 109.304 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -86.57 -37.77 17.8 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 124.944 1.402 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 77.6 mt -76.77 -29.01 55.9 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.952 1.408 . . . . 0.0 109.281 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 12' ' ' LYS . . . . . 0.554 ' HD3' ' CE2' ' B' ' 16' ' ' TYR . 0.2 OUTLIER -78.54 -31.75 47.6 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.014 1.446 . . . . 0.0 109.288 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 13' ' ' LEU . . . . . 0.449 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -77.02 -42.37 38.84 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.01 1.444 . . . . 0.0 109.349 179.932 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -66.42 -34.33 77.71 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.001 1.438 . . . . 0.0 109.371 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 7.7 t-20 -63.8 -50.36 69.25 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.044 1.465 . . . . 0.0 109.319 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 16' ' ' TYR . . . . . 0.554 ' CE2' ' HD3' ' B' ' 12' ' ' LYS . 2.8 m-30 -58.98 -35.87 73.93 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.036 1.46 . . . . 0.0 109.307 -179.807 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -73.45 -41.26 63.41 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.042 1.464 . . . . 0.0 109.298 -179.562 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 61.3 mt -66.22 -38.15 87.24 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.038 1.461 . . . . 0.0 109.333 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -66.78 -53.19 35.59 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.939 1.4 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 27.3 m-20 -62.33 -30.64 71.31 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.962 1.413 . . . . 0.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -79.12 -32.87 44.66 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.993 1.433 . . . . 0.0 109.267 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.69 -36.93 23.44 Favored 'Isoleucine or valine' 0 C--O 1.238 0.489 0 O-C-N 125.049 1.468 . . . . 0.0 109.304 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.12 -21.23 64.95 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.037 1.461 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 30.5 mtt180 -92.98 -29.52 15.81 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.051 1.469 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 25' ' ' LEU . . . . . 0.552 HD11 ' HZ2' ' A' ' 26' ' ' LYS . 76.1 mt -82.31 -38.51 24.21 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.022 1.451 . . . . 0.0 109.317 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 26' ' ' LYS . . . . . 0.445 ' HA ' ' H ' ' B' ' 30' ' ' GLY . 0.9 OUTLIER -59.19 -24.84 63.45 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 125.027 1.454 . . . . 0.0 109.261 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.11 -13.37 59.89 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 124.968 1.417 . . . . 0.0 109.333 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 28' ' ' LEU . . . . . 0.536 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -108.48 -31.98 7.59 Favored 'General case' 0 C--O 1.239 0.51 0 O-C-N 125.037 1.461 . . . . 0.0 109.419 179.916 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 29' ' ' VAL . . . . . 0.552 HG21 ' CB ' ' A' ' 25' ' ' LEU . 5.4 t -107.92 -64.91 1.55 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.561 0 O-C-N 124.986 1.429 . . . . 0.0 109.292 179.901 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.445 ' H ' ' HA ' ' B' ' 26' ' ' LYS . . . . . . . . 0 C--N 1.345 1.078 0 N-CA-C 109.338 -1.505 . . . . 0.0 109.338 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 1' ' ' MET . . . . . 0.471 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 3.3 ttp . . . . . 0 C--O 1.24 0.557 0 CA-C-O 118.435 -0.793 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -51.53 -35.07 39.14 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.957 1.411 . . . . 0.0 109.238 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.85 -14.64 31.42 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.966 1.417 . . . . 0.0 109.234 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ILE . . . . . 0.471 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -78.31 -45.46 26.46 Favored 'Isoleucine or valine' 0 C--O 1.24 0.581 0 O-C-N 124.958 1.412 . . . . 0.0 109.267 179.984 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.6 -35.85 61.31 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.022 1.452 . . . . 0.0 109.365 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.436 ' O ' ' CG ' ' A' ' 10' ' ' MET . 2.9 mtpt -86.65 -31.73 20.93 Favored 'General case' 0 C--O 1.241 0.622 0 O-C-N 124.948 1.405 . . . . 0.0 109.268 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 27.2 tptt -51.53 -44.82 62.74 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 124.926 1.391 . . . . 0.0 109.261 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' MET . . . . . 0.561 ' CE ' HD13 ' B' ' 4' ' ' ILE . 2.2 ptp -74.74 -22.19 58.94 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 124.973 1.42 . . . . 0.0 109.249 -179.934 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.42 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 28.6 mt-30 -72.76 -30.93 64.52 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.065 1.478 . . . . 0.0 109.32 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.436 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -80.18 -35.17 36.78 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 125.069 1.481 . . . . 0.0 109.283 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.411 ' CD2' ' HE3' ' B' ' 12' ' ' LYS . 11.7 mt -77.55 -26.93 51.37 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.913 1.383 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.425 ' HG3' ' CD1' ' B' ' 11' ' ' LEU . 7.5 mttt -75.74 -36.88 59.78 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.915 1.384 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.403 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -71.74 -41.47 68.44 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.038 1.461 . . . . 0.0 109.326 179.96 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -67.34 -35.86 80.25 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.019 1.449 . . . . 0.0 109.305 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.6 t30 -61.03 -50.28 73.96 Favored 'General case' 0 C--O 1.241 0.617 0 O-C-N 124.992 1.433 . . . . 0.0 109.206 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' TYR . . . . . 0.412 ' N ' ' CD1' ' A' ' 16' ' ' TYR . 1.0 OUTLIER -65.01 -36.78 85.51 Favored 'General case' 0 C--O 1.241 0.618 0 O-C-N 124.94 1.4 . . . . 0.0 109.269 -179.752 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -68.86 -33.45 73.83 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.969 1.418 . . . . 0.0 109.331 -179.549 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 44.9 mt -77.3 -50.05 13.68 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.038 1.462 . . . . 0.0 109.251 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' GLU . . . . . 0.448 ' O ' ' CB ' ' A' ' 23' ' ' ALA . 1.6 mt-10 -59.24 -28.11 66.39 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.999 1.437 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 34.4 m-20 -71.56 -26.85 62.8 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.037 1.461 . . . . 0.0 109.335 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -87.93 -37.33 16.52 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.007 1.442 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.569 HG13 ' CD1' ' B' ' 25' ' ' LEU . 47.8 t -76.74 -42.49 33.83 Favored 'Isoleucine or valine' 0 C--O 1.24 0.596 0 O-C-N 125.055 1.472 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.448 ' CB ' ' O ' ' A' ' 19' ' ' GLU . . . -64.98 -20.14 66.34 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.973 1.42 . . . . 0.0 109.236 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 4.3 mtt85 -95.16 -14.51 24.07 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.005 1.44 . . . . 0.0 109.388 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.513 HD11 ' HZ2' ' B' ' 26' ' ' LYS . 55.2 mt -100.06 -36.78 9.23 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 124.956 1.41 . . . . 0.0 109.307 179.927 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.503 ' CG ' ' O ' ' A' ' 22' ' ' VAL . 0.2 OUTLIER -57.31 -28.73 63.33 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.028 1.455 . . . . 0.0 109.266 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 3.4 ttpp -66.28 -12.46 56.54 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.991 1.432 . . . . 0.0 109.339 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.509 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.6 OUTLIER -107.37 -32.25 7.83 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.038 1.461 . . . . 0.0 109.359 179.919 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.577 HG13 ' CD2' ' B' ' 28' ' ' LEU . 11.2 t -107.41 -67.43 1.13 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.574 0 O-C-N 125.026 1.454 . . . . 0.0 109.337 179.895 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 26' ' ' LYS . . . -52.36 -10.67 0.92 Allowed Glycine 0 C--N 1.346 1.097 0 N-CA-C 109.313 -1.515 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.451 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.7 OUTLIER -60.79 162.86 6.21 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 124.956 1.033 . . . . 0.0 109.292 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.389 0 O-C-N 125.036 1.46 . . . . 0.0 109.308 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 1' ' ' MET . . . . . 0.417 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.24 0.575 0 CA-C-O 118.408 -0.806 . . . . 0.0 109.366 . . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 -52.46 -35.23 51.99 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.012 1.445 . . . . 0.0 109.252 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.53 -17.32 28.82 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.061 1.475 . . . . 0.0 109.269 -179.909 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 4' ' ' ILE . . . . . 0.561 HD13 ' CE ' ' A' ' 8' ' ' MET . 1.0 OUTLIER -74.17 -46.82 43.75 Favored 'Isoleucine or valine' 0 C--O 1.24 0.57 0 O-C-N 125.0 1.437 . . . . 0.0 109.348 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 5' ' ' LYS . . . . . 0.407 ' HG2' ' O ' ' B' ' 1' ' ' MET . 0.0 OUTLIER -54.88 -33.64 62.17 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.95 1.407 . . . . 0.0 109.307 -179.927 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 3.3 mttm -89.01 -27.78 20.64 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.009 1.443 . . . . 0.0 109.385 179.893 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 20.0 tptt -55.7 -48.62 74.81 Favored 'General case' 0 C--O 1.241 0.63 0 O-C-N 124.931 1.394 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 8' ' ' MET . . . . . 0.451 ' CE ' HD13 ' A' ' 4' ' ' ILE . 0.0 OUTLIER -66.62 -25.51 66.63 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.994 1.434 . . . . 0.0 109.388 179.959 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 40.8 mt-30 -79.11 -24.19 43.57 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 125.007 1.442 . . . . 0.0 109.324 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -80.6 -39.33 27.71 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.004 1.44 . . . . 0.0 109.3 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.425 ' CD1' ' HG3' ' A' ' 12' ' ' LYS . 10.1 mt -77.14 -27.23 53.82 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.045 1.466 . . . . 0.0 109.322 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 12' ' ' LYS . . . . . 0.411 ' HE3' ' CD2' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -76.84 -33.01 57.94 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.968 1.418 . . . . 0.0 109.323 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 13' ' ' LEU . . . . . 0.442 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.31 -45.43 39.76 Favored 'General case' 0 C--O 1.239 0.516 0 O-C-N 125.014 1.446 . . . . 0.0 109.292 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -62.1 -32.42 72.98 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 125.017 1.448 . . . . 0.0 109.255 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.9 t-20 -63.98 -50.56 68.08 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.117 1.511 . . . . 0.0 109.257 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 16' ' ' TYR . . . . . . . . . . . . . 3.7 m-85 -61.51 -33.52 73.94 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.016 1.447 . . . . 0.0 109.272 -179.776 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -73.03 -35.26 66.72 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.024 1.453 . . . . 0.0 109.298 -179.505 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 56.8 mt -71.41 -37.27 71.52 Favored 'General case' 0 C--O 1.239 0.527 0 O-C-N 124.996 1.435 . . . . 0.0 109.365 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.71 -49.89 64.58 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.027 1.454 . . . . 0.0 109.261 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 20' ' ' ASN . . . . . 0.451 ' O ' ' CD ' ' B' ' 24' ' ' ARG . 20.5 m-80 -62.8 -31.87 72.94 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.002 1.439 . . . . 0.0 109.343 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -78.99 -29.78 43.94 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.994 1.433 . . . . 0.0 109.284 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 22' ' ' VAL . . . . . 0.423 ' CG2' HG22 ' A' ' 22' ' ' VAL . 2.3 t -78.1 -43.32 27.89 Favored 'Isoleucine or valine' 0 C--O 1.239 0.519 0 O-C-N 124.961 1.413 . . . . 0.0 109.341 179.911 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.18 -17.8 63.85 Favored 'General case' 0 C--O 1.241 0.605 0 O-C-N 125.034 1.459 . . . . 0.0 109.264 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 24' ' ' ARG . . . . . 0.451 ' CD ' ' O ' ' B' ' 20' ' ' ASN . 0.0 OUTLIER -94.05 -24.72 17.49 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.004 1.44 . . . . 0.0 109.368 -180.0 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 25' ' ' LEU . . . . . 0.569 ' CD1' HG13 ' A' ' 22' ' ' VAL . 38.2 mt -87.41 -38.38 16.19 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.94 1.4 . . . . 0.0 109.341 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 26' ' ' LYS . . . . . 0.595 ' HA ' ' CE ' ' B' ' 26' ' ' LYS . 0.0 OUTLIER -63.35 -25.2 68.19 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.962 1.414 . . . . 0.0 109.303 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.18 -11.82 59.7 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 124.953 1.408 . . . . 0.0 109.325 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 28' ' ' LEU . . . . . 0.577 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.65 -34.32 7.77 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 125.003 1.439 . . . . 0.0 109.292 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 29' ' ' VAL . . . . . 0.509 HG13 ' CD2' ' A' ' 28' ' ' LEU . 6.2 t -107.8 -60.18 3.0 Favored 'Isoleucine or valine' 0 C--O 1.24 0.569 0 O-C-N 124.986 1.429 . . . . 0.0 109.321 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.346 1.108 0 N-CA-C 109.264 -1.534 . . . . 0.0 109.264 -179.947 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 1' ' ' MET . . . . . 0.458 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.24 0.567 0 CA-C-O 118.415 -0.802 . . . . 0.0 109.285 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -52.45 -34.98 51.23 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 124.953 1.408 . . . . 0.0 109.32 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.46 -14.15 33.37 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.965 1.415 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ILE . . . . . 0.458 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -78.75 -45.67 24.94 Favored 'Isoleucine or valine' 0 C--O 1.24 0.591 0 O-C-N 125.008 1.443 . . . . 0.0 109.369 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.34 -35.48 60.28 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.976 1.423 . . . . 0.0 109.308 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.454 ' O ' ' CG ' ' A' ' 10' ' ' MET . 3.4 mtpp -85.59 -31.92 22.37 Favored 'General case' 0 C--O 1.239 0.506 0 O-C-N 124.913 1.383 . . . . 0.0 109.299 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 15.5 tptm -50.92 -43.82 60.06 Favored 'General case' 0 C--O 1.239 0.516 0 O-C-N 125.051 1.47 . . . . 0.0 109.293 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -76.17 -20.56 57.43 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.944 1.402 . . . . 0.0 109.273 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.423 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 28.1 mt-30 -76.07 -28.6 57.67 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.041 1.463 . . . . 0.0 109.346 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.454 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.4 OUTLIER -79.33 -36.47 39.46 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.933 1.396 . . . . 0.0 109.343 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.572 ' CD2' ' HD3' ' B' ' 12' ' ' LYS . 31.4 mt -76.9 -28.95 55.52 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.914 1.384 . . . . 0.0 109.295 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.606 ' HE2' ' HZ3' ' B' ' 7' ' ' LYS . 0.3 OUTLIER -76.21 -33.62 59.26 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.965 1.416 . . . . 0.0 109.305 -179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.404 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -70.76 -39.41 73.27 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.06 1.475 . . . . 0.0 109.315 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -69.93 -30.79 68.28 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.999 1.437 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.9 t-20 -63.23 -48.57 77.71 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 125.007 1.442 . . . . 0.0 109.281 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -61.57 -37.2 82.96 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.025 1.453 . . . . 0.0 109.248 -179.783 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.77 -33.38 70.72 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 124.997 1.436 . . . . 0.0 109.321 -179.529 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.438 ' HB2' HD13 ' B' ' 18' ' ' LEU . 47.1 mt -76.06 -45.07 36.01 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 124.959 1.412 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -62.86 -35.56 80.37 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.016 1.447 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.493 ' O ' ' CD ' ' A' ' 24' ' ' ARG . 40.4 m-20 -69.75 -26.51 64.34 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 125.037 1.461 . . . . 0.0 109.315 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -83.01 -34.79 26.22 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.997 1.436 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 65.0 t -78.44 -42.06 25.99 Favored 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 125.008 1.443 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -67.46 -16.72 64.37 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.024 1.452 . . . . 0.0 109.245 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' ARG . . . . . 0.493 ' CD ' ' O ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -97.77 -25.57 15.02 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 124.986 1.429 . . . . 0.0 109.334 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 54.9 mt -88.31 -35.22 17.34 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 124.967 1.417 . . . . 0.0 109.277 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.547 ' HA ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -59.47 -25.58 64.53 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.018 1.449 . . . . 0.0 109.305 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 1.8 ttmm -78.68 -12.56 60.03 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.039 1.462 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.558 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -108.95 -34.27 6.68 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.977 1.423 . . . . 0.0 109.357 179.925 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.555 HG13 ' CD2' ' B' ' 28' ' ' LEU . 6.8 t -109.27 -62.12 2.27 Favored 'Isoleucine or valine' 0 C--O 1.239 0.54 0 O-C-N 125.031 1.457 . . . . 0.0 109.342 179.93 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 30' ' ' GLY . . . . . 0.513 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -52.57 -10.05 0.85 Allowed Glycine 0 C--N 1.346 1.115 0 N-CA-C 109.343 -1.503 . . . . 0.0 109.343 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.461 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -58.85 159.16 7.22 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 124.984 1.049 . . . . 0.0 109.338 179.923 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.346 0.417 0 O-C-N 125.004 1.44 . . . . 0.0 109.335 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 1' ' ' MET . . . . . 0.548 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 7.3 ttp . . . . . 0 C--O 1.239 0.524 0 CA-C-O 118.423 -0.799 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 2' ' ' ASP . . . . . 0.465 ' HA ' ' CD ' ' B' ' 5' ' ' LYS . 1.2 m-20 -47.73 -26.44 1.57 Allowed 'General case' 0 C--O 1.24 0.587 0 O-C-N 124.985 1.428 . . . . 0.0 109.256 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -101.76 -20.41 14.96 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 125.029 1.456 . . . . 0.0 109.265 -179.936 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 4' ' ' ILE . . . . . 0.548 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.8 OUTLIER -73.03 -43.4 58.63 Favored 'Isoleucine or valine' 0 C--O 1.239 0.501 0 O-C-N 124.972 1.42 . . . . 0.0 109.306 -179.952 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 5' ' ' LYS . . . . . 0.465 ' CD ' ' HA ' ' B' ' 2' ' ' ASP . 0.0 OUTLIER -59.98 -32.04 70.47 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.02 1.45 . . . . 0.0 109.306 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 9.9 mttt -90.11 -27.79 19.41 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 125.027 1.454 . . . . 0.0 109.344 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 7' ' ' LYS . . . . . 0.606 ' HZ3' ' HE2' ' A' ' 12' ' ' LYS . 8.6 tptp -57.94 -49.22 77.52 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 124.982 1.426 . . . . 0.0 109.24 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 8' ' ' MET . . . . . 0.417 ' O ' ' HB2' ' B' ' 12' ' ' LYS . 0.0 OUTLIER -63.75 -25.01 68.0 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.071 1.482 . . . . 0.0 109.302 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 53.9 mt-30 -83.31 -22.6 32.88 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.968 1.418 . . . . 0.0 109.256 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -79.32 -36.76 39.06 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.971 1.419 . . . . 0.0 109.307 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.457 ' CD1' ' HG2' ' A' ' 12' ' ' LYS . 58.8 mt -77.71 -28.0 50.82 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.04 1.463 . . . . 0.0 109.283 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 12' ' ' LYS . . . . . 0.572 ' HD3' ' CD2' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -78.12 -39.16 42.11 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 124.979 1.425 . . . . 0.0 109.4 179.933 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 13' ' ' LEU . . . . . 0.527 ' HA ' ' CD2' ' B' ' 16' ' ' TYR . 1.5 tm? -66.83 -40.94 88.13 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.013 1.446 . . . . 0.0 109.375 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.37 -31.0 70.06 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.976 1.423 . . . . 0.0 109.39 179.91 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.0 t-20 -63.33 -48.57 77.47 Favored 'General case' 0 C--O 1.239 0.521 0 O-C-N 125.031 1.457 . . . . 0.0 109.334 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 16' ' ' TYR . . . . . 0.527 ' CD2' ' HA ' ' B' ' 13' ' ' LEU . 1.3 m-85 -58.21 -39.77 79.87 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.977 1.423 . . . . 0.0 109.255 -179.816 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.43 -39.14 74.58 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 124.965 1.415 . . . . 0.0 109.356 -179.547 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 18' ' ' LEU . . . . . 0.438 HD13 ' HB2' ' A' ' 18' ' ' LEU . 77.4 mt -69.32 -37.26 77.66 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.033 1.458 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -69.95 -50.88 37.57 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.995 1.435 . . . . 0.0 109.324 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 11.3 m-80 -61.73 -30.45 70.78 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.033 1.458 . . . . 0.0 109.355 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -81.0 -32.97 34.03 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 124.905 1.378 . . . . 0.0 109.331 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.39 -37.69 25.56 Favored 'Isoleucine or valine' 0 C--O 1.24 0.566 0 O-C-N 125.009 1.443 . . . . 0.0 109.261 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.8 -20.27 63.47 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.969 1.418 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -90.03 -27.55 19.65 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.027 1.454 . . . . 0.0 109.249 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 25' ' ' LEU . . . . . 0.455 HD11 ' HZ2' ' A' ' 26' ' ' LYS . 34.7 mt -86.63 -39.01 16.52 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 125.015 1.447 . . . . 0.0 109.313 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 mtpt -63.3 -25.34 68.26 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.001 1.438 . . . . 0.0 109.314 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.99 -10.42 59.71 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.036 1.46 . . . . 0.0 109.299 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 28' ' ' LEU . . . . . 0.555 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.32 -35.08 7.65 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 125.05 1.469 . . . . 0.0 109.23 -179.918 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 29' ' ' VAL . . . . . 0.558 HG13 ' CD2' ' A' ' 28' ' ' LEU . 12.1 t -108.23 -64.8 1.58 Allowed 'Isoleucine or valine' 0 C--O 1.241 0.628 0 O-C-N 124.94 1.4 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.074 0 N-CA-C 109.264 -1.535 . . . . 0.0 109.264 -179.995 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 1' ' ' MET . . . . . 0.479 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 2.9 ttp . . . . . 0 C--O 1.241 0.608 0 CA-C-O 118.397 -0.811 . . . . 0.0 109.23 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -52.55 -35.28 53.35 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.993 1.433 . . . . 0.0 109.319 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.33 -14.56 32.87 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.0 1.437 . . . . 0.0 109.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ILE . . . . . 0.684 HD13 ' HE3' ' B' ' 8' ' ' MET . 0.9 OUTLIER -76.73 -46.05 31.25 Favored 'Isoleucine or valine' 0 C--O 1.24 0.555 0 O-C-N 125.009 1.443 . . . . 0.0 109.278 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.404 ' O ' ' HG3' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -54.9 -34.55 63.19 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 124.98 1.425 . . . . 0.0 109.302 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.439 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -86.82 -32.69 20.17 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.027 1.454 . . . . 0.0 109.282 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LYS . . . . . 0.422 ' HG2' ' HZ2' ' A' ' 7' ' ' LYS . 7.1 tptp -52.57 -49.54 64.77 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.03 1.456 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 7.3 ptt? -68.89 -25.95 64.87 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.992 1.433 . . . . 0.0 109.281 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.439 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 23.6 mt-30 -74.14 -25.67 59.88 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.996 1.435 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.2 mtt -79.69 -39.49 31.16 Favored 'General case' 0 C--O 1.241 0.612 0 O-C-N 124.966 1.416 . . . . 0.0 109.258 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.56 ' CD1' ' HG2' ' B' ' 12' ' ' LYS . 23.1 mt -77.71 -26.8 50.39 Favored 'General case' 0 C--O 1.241 0.636 0 O-C-N 124.935 1.397 . . . . 0.0 109.322 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.515 ' HG2' ' CZ ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -76.15 -30.9 58.32 Favored 'General case' 0 C--O 1.241 0.617 0 O-C-N 124.944 1.402 . . . . 0.0 109.257 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.62 -41.42 46.0 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 124.973 1.421 . . . . 0.0 109.338 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -66.94 -31.42 71.98 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.005 1.441 . . . . 0.0 109.26 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 7.3 t-20 -62.52 -49.17 76.38 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.982 1.426 . . . . 0.0 109.35 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' TYR . . . . . 0.515 ' CZ ' ' HG2' ' A' ' 12' ' ' LYS . 7.3 m-30 -61.66 -36.93 82.23 Favored 'General case' 0 C--O 1.241 0.628 0 O-C-N 125.048 1.468 . . . . 0.0 109.277 -179.794 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.36 -33.77 69.86 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.967 1.417 . . . . 0.0 109.288 -179.548 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.439 ' HB2' HD13 ' B' ' 18' ' ' LEU . 41.7 mt -76.73 -44.51 33.01 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 124.925 1.391 . . . . 0.0 109.251 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.14 -36.03 80.56 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.038 1.461 . . . . 0.0 109.26 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 17.9 m-20 -70.17 -26.8 64.08 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.987 1.429 . . . . 0.0 109.242 -179.891 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 -83.61 -37.51 22.79 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.034 1.459 . . . . 0.0 109.287 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 52.9 t -77.77 -37.53 23.98 Favored 'Isoleucine or valine' 0 C--O 1.24 0.579 0 O-C-N 124.988 1.43 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.74 -25.21 66.39 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.005 1.44 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.4 mtp180 -88.15 -28.87 20.96 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.004 1.44 . . . . 0.0 109.294 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.572 ' CD2' ' HB ' ' B' ' 29' ' ' VAL . 72.5 mt -82.71 -37.33 24.88 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.989 1.431 . . . . 0.0 109.267 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.55 ' HA ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.87 -23.5 60.98 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.977 1.423 . . . . 0.0 109.351 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -79.11 -10.01 59.71 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.018 1.449 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.472 HD22 HG13 ' B' ' 29' ' ' VAL . 0.2 OUTLIER -111.33 -36.11 5.66 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 124.974 1.421 . . . . 0.0 109.312 -179.956 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.477 ' C ' ' H ' ' A' ' 31' ' ' GLU . 7.2 t -109.71 -58.36 3.73 Favored 'Isoleucine or valine' 0 C--O 1.24 0.561 0 O-C-N 125.085 1.491 . . . . 0.0 109.307 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 30' ' ' GLY . . . . . 0.547 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -54.35 -7.56 0.91 Allowed Glycine 0 C--N 1.346 1.107 0 N-CA-C 109.321 -1.512 . . . . 0.0 109.321 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.477 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.0 OUTLIER -78.84 104.72 9.67 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.999 1.058 . . . . 0.0 109.329 179.947 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.616 ' H ' ' CD ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.404 0 O-C-N 124.991 1.432 . . . . 0.0 109.283 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 1' ' ' MET . . . . . 0.51 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 3.8 ttm . . . . . 0 C--O 1.239 0.538 0 CA-C-O 118.441 -0.79 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -53.0 -34.31 55.68 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.967 1.417 . . . . 0.0 109.334 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.99 -14.0 30.15 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.931 1.394 . . . . 0.0 109.332 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 4' ' ' ILE . . . . . 0.51 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.6 OUTLIER -74.03 -47.49 42.01 Favored 'Isoleucine or valine' 0 C--O 1.24 0.571 0 O-C-N 125.012 1.445 . . . . 0.0 109.298 179.98 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 5' ' ' LYS . . . . . 0.461 ' CE ' ' C ' ' B' ' 1' ' ' MET . 0.0 OUTLIER -58.13 -31.74 67.48 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.983 1.427 . . . . 0.0 109.289 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -86.66 -29.31 22.59 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 124.954 1.409 . . . . 0.0 109.309 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 14.9 tptm -55.27 -45.83 76.14 Favored 'General case' 0 C--O 1.239 0.521 0 O-C-N 124.961 1.413 . . . . 0.0 109.32 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 8' ' ' MET . . . . . 0.684 ' HE3' HD13 ' A' ' 4' ' ' ILE . 4.0 ptp -69.47 -22.79 63.6 Favored 'General case' 0 C--O 1.238 0.485 0 O-C-N 125.076 1.485 . . . . 0.0 109.377 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 31.3 mt-30 -81.42 -24.7 36.73 Favored 'General case' 0 C--O 1.241 0.636 0 O-C-N 125.039 1.462 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.19 -37.98 27.79 Favored 'General case' 0 C--O 1.239 0.503 0 O-C-N 125.019 1.449 . . . . 0.0 109.263 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 71.0 mt -77.45 -26.02 51.1 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 125.025 1.453 . . . . 0.0 109.353 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 12' ' ' LYS . . . . . 0.56 ' HG2' ' CD1' ' A' ' 11' ' ' LEU . 2.4 mmtp -77.51 -37.22 51.49 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 124.996 1.435 . . . . 0.0 109.272 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 13' ' ' LEU . . . . . 0.501 ' HA ' ' CD2' ' B' ' 16' ' ' TYR . 0.7 OUTLIER -70.17 -43.64 70.41 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.003 1.44 . . . . 0.0 109.274 -179.953 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.41 -34.57 78.03 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 124.963 1.415 . . . . 0.0 109.337 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -60.35 -49.56 77.1 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 125.054 1.472 . . . . 0.0 109.297 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 16' ' ' TYR . . . . . 0.501 ' CD2' ' HA ' ' B' ' 13' ' ' LEU . 2.7 m-85 -56.19 -43.32 78.34 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 125.001 1.438 . . . . 0.0 109.293 -179.785 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.08 -42.16 89.74 Favored 'General case' 0 C--O 1.241 0.643 0 O-C-N 125.031 1.457 . . . . 0.0 109.226 -179.51 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 18' ' ' LEU . . . . . 0.439 HD13 ' HB2' ' A' ' 18' ' ' LEU . 83.7 mt -66.05 -37.42 85.8 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.961 1.413 . . . . 0.0 109.339 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -68.21 -52.77 30.49 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.998 1.436 . . . . 0.0 109.27 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 12.6 m-20 -60.96 -32.88 72.41 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.016 1.447 . . . . 0.0 109.285 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 47.9 tt0 -77.5 -31.52 53.63 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.995 1.434 . . . . 0.0 109.23 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.1 t -79.12 -37.29 19.19 Favored 'Isoleucine or valine' 0 C--O 1.24 0.587 0 O-C-N 124.973 1.421 . . . . 0.0 109.318 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.95 -21.1 63.29 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.001 1.438 . . . . 0.0 109.326 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 36.8 mtt85 -90.35 -30.53 17.38 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.977 1.423 . . . . 0.0 109.292 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 25' ' ' LEU . . . . . 0.469 ' CB ' HD13 ' A' ' 25' ' ' LEU . 62.3 mt -82.24 -38.61 24.23 Favored 'General case' 0 C--O 1.241 0.607 0 O-C-N 124.925 1.39 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 26' ' ' LYS . . . . . 0.558 ' HA ' ' H ' ' B' ' 30' ' ' GLY . 1.9 mmpt? -59.28 -21.89 60.35 Favored 'General case' 0 C--O 1.241 0.637 0 O-C-N 124.976 1.423 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.43 -9.61 59.36 Favored 'General case' 0 C--O 1.239 0.522 0 O-C-N 124.952 1.407 . . . . 0.0 109.334 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 28' ' ' LEU . . . . . 0.459 HD22 HG13 ' A' ' 29' ' ' VAL . 0.2 OUTLIER -111.93 -36.34 5.43 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 125.03 1.456 . . . . 0.0 109.282 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 29' ' ' VAL . . . . . 0.572 ' HB ' ' CD2' ' A' ' 25' ' ' LEU . 6.5 t -109.37 -58.79 3.56 Favored 'Isoleucine or valine' 0 C--O 1.241 0.626 0 O-C-N 125.03 1.456 . . . . 0.0 109.378 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.558 ' H ' ' HA ' ' B' ' 26' ' ' LYS . . . . . . . . 0 C--N 1.345 1.054 0 N-CA-C 109.307 -1.517 . . . . 0.0 109.307 179.941 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 1' ' ' MET . . . . . 0.499 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 3.4 ttp . . . . . 0 C--O 1.239 0.546 0 CA-C-O 118.407 -0.806 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -52.01 -35.99 48.52 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 124.943 1.402 . . . . 0.0 109.342 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.21 -14.31 33.69 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 124.962 1.414 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ILE . . . . . 0.499 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 0.9 OUTLIER -77.33 -46.35 28.33 Favored 'Isoleucine or valine' 0 C--O 1.24 0.597 0 O-C-N 124.924 1.39 . . . . 0.0 109.284 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.15 -34.6 63.92 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 124.989 1.43 . . . . 0.0 109.239 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.476 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 11.0 mmmm -86.25 -31.15 21.82 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 124.979 1.425 . . . . 0.0 109.311 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.8 tppp? -52.88 -52.55 57.07 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.024 1.453 . . . . 0.0 109.223 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' MET . . . . . 0.488 ' O ' ' HB3' ' A' ' 12' ' ' LYS . 5.3 ptt? -67.54 -27.96 67.4 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.014 1.446 . . . . 0.0 109.385 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.476 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 19.5 mt-30 -75.66 -25.75 57.06 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.013 1.445 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.444 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.7 OUTLIER -81.12 -41.77 21.97 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 125.101 1.5 . . . . 0.0 109.279 -179.965 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 92.6 mt -78.27 -25.19 46.65 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.063 1.477 . . . . 0.0 109.299 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.52 ' HD3' ' CE2' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -76.1 -32.1 59.03 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 124.996 1.435 . . . . 0.0 109.302 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -76.79 -43.18 37.82 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.05 1.469 . . . . 0.0 109.313 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.39 -30.89 71.36 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.013 1.446 . . . . 0.0 109.324 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 8.1 t-20 -62.11 -49.84 74.31 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 125.021 1.451 . . . . 0.0 109.319 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' TYR . . . . . 0.52 ' CE2' ' HD3' ' A' ' 12' ' ' LYS . 9.1 m-30 -60.54 -37.12 80.19 Favored 'General case' 0 C--O 1.241 0.616 0 O-C-N 125.007 1.442 . . . . 0.0 109.232 -179.77 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.35 -34.03 70.11 Favored 'General case' 0 C--O 1.24 0.591 0 O-C-N 124.921 1.388 . . . . 0.0 109.331 -179.566 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.42 ' HB2' HD13 ' B' ' 18' ' ' LEU . 29.7 mt -77.15 -45.54 26.42 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 124.989 1.431 . . . . 0.0 109.33 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -63.85 -37.4 87.24 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.003 1.44 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 23.4 m-20 -68.79 -28.4 66.73 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.023 1.452 . . . . 0.0 109.226 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -83.4 -39.05 21.14 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 125.041 1.463 . . . . 0.0 109.286 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.407 ' CG2' HG23 ' B' ' 22' ' ' VAL . 40.9 t -76.43 -39.49 33.75 Favored 'Isoleucine or valine' 0 C--O 1.24 0.581 0 O-C-N 125.005 1.441 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.63 -23.17 66.13 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 124.958 1.411 . . . . 0.0 109.288 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 25.9 mtt-85 -89.95 -28.13 19.35 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 125.025 1.453 . . . . 0.0 109.255 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.403 HD13 ' HB3' ' B' ' 25' ' ' LEU . 71.2 mt -84.91 -36.74 21.27 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.96 1.413 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.556 ' HA ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.4 -27.16 64.02 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.996 1.435 . . . . 0.0 109.254 -179.944 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -79.57 -11.7 59.87 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.96 1.413 . . . . 0.0 109.317 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.555 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -107.53 -34.56 7.0 Favored 'General case' 0 C--O 1.241 0.633 0 O-C-N 125.025 1.453 . . . . 0.0 109.272 -179.955 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.54 HG13 ' CD2' ' B' ' 28' ' ' LEU . 6.2 t -110.22 -63.31 1.93 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 124.926 1.391 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 30' ' ' GLY . . . . . 0.405 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -53.25 -8.54 0.75 Allowed Glycine 0 CA--C 1.531 1.055 0 N-CA-C 109.24 -1.544 . . . . 0.0 109.24 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.498 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.3 tt0 -58.71 156.38 11.11 Favored 'General case' 0 C--O 1.238 0.482 0 O-C-N 125.022 1.072 . . . . 0.0 109.235 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.4 0 O-C-N 125.012 1.445 . . . . 0.0 109.344 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 1' ' ' MET . . . . . 0.591 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--O 1.24 0.559 0 CA-C-O 118.417 -0.801 . . . . 0.0 109.308 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 2' ' ' ASP . . . . . 0.456 ' HA ' ' CD ' ' B' ' 5' ' ' LYS . 0.4 OUTLIER -46.88 -26.7 1.04 Allowed 'General case' 0 C--O 1.239 0.537 0 O-C-N 125.002 1.439 . . . . 0.0 109.309 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -102.27 -19.95 14.84 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 124.969 1.418 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 4' ' ' ILE . . . . . 0.591 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.8 OUTLIER -73.46 -43.13 56.15 Favored 'Isoleucine or valine' 0 C--O 1.24 0.557 0 O-C-N 125.011 1.444 . . . . 0.0 109.321 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 5' ' ' LYS . . . . . 0.456 ' CD ' ' HA ' ' B' ' 2' ' ' ASP . 0.0 OUTLIER -60.62 -31.79 70.95 Favored 'General case' 0 C--O 1.241 0.612 0 O-C-N 125.03 1.456 . . . . 0.0 109.279 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 6' ' ' LYS . . . . . 0.414 ' O ' ' CG ' ' B' ' 10' ' ' MET . 22.4 mttt -89.69 -27.04 20.37 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.031 1.457 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 7.7 tptt -55.21 -50.92 68.17 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 124.956 1.41 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 8' ' ' MET . . . . . 0.428 ' O ' ' HB3' ' B' ' 12' ' ' LYS . 0.0 OUTLIER -64.51 -26.08 68.27 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.074 1.484 . . . . 0.0 109.224 -179.883 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 58.6 mt-30 -80.14 -23.55 41.05 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 125.027 1.454 . . . . 0.0 109.266 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 10' ' ' MET . . . . . 0.414 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.4 OUTLIER -81.0 -41.88 22.04 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.965 1.416 . . . . 0.0 109.294 -179.976 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 5.7 mt -78.3 -24.63 46.61 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 125.016 1.447 . . . . 0.0 109.302 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 12' ' ' LYS . . . . . 0.539 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.1 OUTLIER -75.79 -33.21 60.13 Favored 'General case' 0 C--O 1.241 0.62 0 O-C-N 124.98 1.425 . . . . 0.0 109.245 -179.952 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 13' ' ' LEU . . . . . 0.428 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.1 OUTLIER -76.05 -44.22 40.12 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 124.998 1.436 . . . . 0.0 109.336 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -63.7 -33.13 74.96 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.019 1.449 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 4.8 t-20 -60.99 -49.9 75.58 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.94 1.4 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 16' ' ' TYR . . . . . 0.539 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 8.3 m-30 -59.94 -37.14 78.66 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.008 1.442 . . . . 0.0 109.328 -179.85 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.59 -39.99 70.19 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.947 1.405 . . . . 0.0 109.327 -179.598 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 18' ' ' LEU . . . . . 0.42 HD13 ' HB2' ' A' ' 18' ' ' LEU . 77.8 mt -67.67 -38.37 83.67 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 125.024 1.452 . . . . 0.0 109.26 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 2.7 tm-20 -66.12 -53.08 42.35 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.06 1.475 . . . . 0.0 109.334 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 25.9 m-20 -61.66 -29.87 70.35 Favored 'General case' 0 C--O 1.239 0.505 0 O-C-N 125.015 1.447 . . . . 0.0 109.343 179.926 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 37.3 tt0 -80.0 -32.41 39.7 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.029 1.456 . . . . 0.0 109.232 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 22' ' ' VAL . . . . . 0.407 HG23 ' CG2' ' A' ' 22' ' ' VAL . 2.0 t -77.54 -38.7 26.42 Favored 'Isoleucine or valine' 0 C--O 1.24 0.58 0 O-C-N 125.014 1.446 . . . . 0.0 109.278 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.25 -21.37 63.92 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.965 1.416 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 -89.6 -26.85 20.57 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 125.026 1.454 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 25' ' ' LEU . . . . . 0.495 HD11 ' CD ' ' A' ' 26' ' ' LYS . 39.7 mt -85.46 -39.33 17.63 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.957 1.411 . . . . 0.0 109.27 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 2.5 mmpt? -62.02 -26.61 68.34 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 124.984 1.428 . . . . 0.0 109.299 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 1.5 ttmm -80.52 -11.05 59.72 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.918 1.386 . . . . 0.0 109.333 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 28' ' ' LEU . . . . . 0.54 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -107.28 -34.29 7.15 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.996 1.435 . . . . 0.0 109.279 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 29' ' ' VAL . . . . . 0.555 HG13 ' CD2' ' A' ' 28' ' ' LEU . 7.7 t -109.82 -64.3 1.71 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.573 0 O-C-N 124.978 1.424 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.346 1.101 0 N-CA-C 109.324 -1.51 . . . . 0.0 109.324 179.997 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 1' ' ' MET . . . . . 0.539 ' HE2' ' CG ' ' A' ' 5' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--O 1.239 0.523 0 CA-C-O 118.399 -0.81 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -51.95 -40.06 60.23 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.078 1.486 . . . . 0.0 109.291 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -86.14 -15.58 40.62 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.989 1.43 . . . . 0.0 109.304 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ILE . . . . . 0.551 ' CG2' HG22 ' B' ' 4' ' ' ILE . 1.0 OUTLIER -77.56 -45.73 28.47 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 125.029 1.456 . . . . 0.0 109.268 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.539 ' CG ' ' HE2' ' A' ' 1' ' ' MET . 0.2 OUTLIER -52.75 -35.54 56.33 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.011 1.445 . . . . 0.0 109.263 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.507 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 2.6 mtpp -84.93 -31.86 23.4 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.03 1.456 . . . . 0.0 109.296 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -51.58 -50.16 60.68 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.983 1.427 . . . . 0.0 109.346 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' MET . . . . . 0.495 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 6.1 ptt? -70.21 -26.33 63.82 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.99 1.431 . . . . 0.0 109.287 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.507 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 13.0 mt-30 -75.46 -27.22 58.8 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.98 1.425 . . . . 0.0 109.313 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.417 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.2 OUTLIER -81.77 -41.68 20.82 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.035 1.459 . . . . 0.0 109.241 -179.94 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.422 ' CD1' ' HB2' ' B' ' 12' ' ' LYS . 86.0 mt -77.62 -25.61 49.92 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 124.963 1.415 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.549 ' HD3' ' CE2' ' A' ' 16' ' ' TYR . 5.3 tmmm? -76.94 -32.31 57.25 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.993 1.433 . . . . 0.0 109.307 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -80.1 -43.84 21.03 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.977 1.423 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -62.36 -31.87 72.58 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.952 1.407 . . . . 0.0 109.292 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 7.1 t-20 -63.32 -50.83 68.49 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 125.061 1.475 . . . . 0.0 109.37 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 16' ' ' TYR . . . . . 0.549 ' CE2' ' HD3' ' A' ' 12' ' ' LYS . 4.4 m-30 -62.01 -37.66 85.7 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.97 1.419 . . . . 0.0 109.289 -179.822 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -67.59 -33.23 74.59 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.06 1.475 . . . . 0.0 109.264 -179.513 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.411 ' HB2' HD13 ' B' ' 18' ' ' LEU . 22.3 mt -76.63 -45.98 27.81 Favored 'General case' 0 C--O 1.241 0.619 0 O-C-N 124.956 1.41 . . . . 0.0 109.289 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' GLU . . . . . 0.416 ' O ' ' HB2' ' A' ' 23' ' ' ALA . 0.2 OUTLIER -68.93 -31.81 70.96 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.953 1.408 . . . . 0.0 109.271 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 32.0 m-20 -71.03 -33.3 70.19 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.99 1.431 . . . . 0.0 109.292 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.411 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 3.6 tt0 -81.92 -44.45 16.76 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.981 1.426 . . . . 0.0 109.341 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.426 ' O ' ' HB2' ' A' ' 26' ' ' LYS . 6.2 t -65.52 -32.63 59.04 Favored 'Isoleucine or valine' 0 C--O 1.239 0.531 0 O-C-N 124.986 1.429 . . . . 0.0 109.335 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 23' ' ' ALA . . . . . 0.416 ' HB2' ' O ' ' A' ' 19' ' ' GLU . . . -58.69 -20.43 48.47 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 125.063 1.477 . . . . 0.0 109.311 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 1.7 mtp180 -91.64 -40.54 11.25 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.0 1.437 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.468 ' O ' ' N ' ' A' ' 29' ' ' VAL . 6.7 mp -73.1 -39.27 65.95 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 125.055 1.472 . . . . 0.0 109.284 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.639 ' HA ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.54 -29.92 66.7 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.998 1.436 . . . . 0.0 109.284 -179.954 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.19 -13.77 56.62 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.96 1.412 . . . . 0.0 109.213 -179.921 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.548 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.4 OUTLIER -103.92 -30.88 10.04 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 124.962 1.414 . . . . 0.0 109.31 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.534 HG13 ' CD2' ' B' ' 28' ' ' LEU . 8.4 t -112.07 -58.82 3.45 Favored 'Isoleucine or valine' 0 C--O 1.239 0.516 0 O-C-N 124.965 1.416 . . . . 0.0 109.236 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -62.8 1.16 1.84 Allowed Glycine 0 C--N 1.345 1.058 0 N-CA-C 109.29 -1.524 . . . . 0.0 109.29 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.498 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.4 pt-20 -43.67 146.69 0.51 Allowed 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.979 1.046 . . . . 0.0 109.265 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.412 HH11 ' HD2' ' A' ' 32' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.346 0.431 0 O-C-N 125.092 1.495 . . . . 0.0 109.349 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 1' ' ' MET . . . . . 0.511 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.556 0 CA-C-O 118.425 -0.798 . . . . 0.0 109.289 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -50.86 -36.04 35.75 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.029 1.456 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.96 -16.84 29.07 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.985 1.428 . . . . 0.0 109.266 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 4' ' ' ILE . . . . . 0.551 HG22 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -74.99 -46.88 38.93 Favored 'Isoleucine or valine' 0 C--O 1.239 0.538 0 O-C-N 124.98 1.425 . . . . 0.0 109.305 179.965 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 5' ' ' LYS . . . . . 0.402 ' HG2' ' O ' ' B' ' 1' ' ' MET . 0.0 OUTLIER -54.6 -33.79 60.96 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 125.049 1.468 . . . . 0.0 109.327 -179.96 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 6' ' ' LYS . . . . . 0.42 ' O ' ' CG ' ' B' ' 10' ' ' MET . 2.4 mttp -88.54 -27.58 21.33 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 125.004 1.44 . . . . 0.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.1 -49.78 70.86 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.083 1.489 . . . . 0.0 109.332 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 8' ' ' MET . . . . . 0.451 ' O ' ' CB ' ' B' ' 12' ' ' LYS . 16.3 ptm -66.91 -25.37 66.34 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.089 1.493 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 40.0 mt-30 -78.7 -24.06 45.2 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.09 1.494 . . . . 0.0 109.331 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 10' ' ' MET . . . . . 0.42 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 1.1 mtt -81.99 -42.63 19.1 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.976 1.422 . . . . 0.0 109.311 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 48.0 mt -77.62 -26.33 50.48 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.998 1.436 . . . . 0.0 109.288 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 12' ' ' LYS . . . . . 0.54 ' HG3' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -76.49 -33.53 58.65 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.968 1.418 . . . . 0.0 109.269 -179.966 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 13' ' ' LEU . . . . . 0.44 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -73.47 -45.36 54.64 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.926 1.391 . . . . 0.0 109.308 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -62.72 -33.69 75.63 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.974 1.421 . . . . 0.0 109.314 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -63.41 -47.75 80.69 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.98 1.425 . . . . 0.0 109.316 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 16' ' ' TYR . . . . . 0.54 ' CZ ' ' HG3' ' B' ' 12' ' ' LYS . 17.9 m-85 -57.84 -39.26 77.26 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.008 1.442 . . . . 0.0 109.256 -179.784 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -72.23 -41.4 66.89 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 124.979 1.424 . . . . 0.0 109.331 -179.533 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 18' ' ' LEU . . . . . 0.411 HD13 ' HB2' ' A' ' 18' ' ' LEU . 70.6 mt -64.49 -37.95 89.32 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 124.966 1.416 . . . . 0.0 109.251 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -66.3 -51.52 56.54 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.941 1.4 . . . . 0.0 109.325 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 17.1 m-20 -62.09 -31.57 72.02 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.021 1.451 . . . . 0.0 109.308 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 20.2 tt0 -78.6 -32.78 47.73 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.994 1.434 . . . . 0.0 109.289 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.4 t -78.59 -37.26 20.8 Favored 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 124.996 1.435 . . . . 0.0 109.298 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.18 -15.5 63.61 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 124.99 1.431 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? -99.02 -33.56 10.77 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.009 1.443 . . . . 0.0 109.32 179.917 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 25' ' ' LEU . . . . . 0.497 HD11 ' CD ' ' A' ' 26' ' ' LYS . 50.4 mt -78.3 -39.64 39.21 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.975 1.422 . . . . 0.0 109.338 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 3.2 tppt? -65.6 -21.92 66.63 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.997 1.436 . . . . 0.0 109.314 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.44 -9.35 56.45 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.964 1.415 . . . . 0.0 109.285 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 28' ' ' LEU . . . . . 0.534 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -105.95 -36.59 6.93 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.008 1.443 . . . . 0.0 109.32 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 29' ' ' VAL . . . . . 0.548 HG13 ' CD2' ' A' ' 28' ' ' LEU . 6.0 t -105.33 -68.63 0.94 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.596 0 O-C-N 124.974 1.421 . . . . 0.0 109.278 -179.941 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.346 1.1 0 N-CA-C 109.366 -1.494 . . . . 0.0 109.366 179.996 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 1' ' ' MET . . . . . 0.459 ' O ' ' CE ' ' A' ' 5' ' ' LYS . 6.6 ttm . . . . . 0 C--O 1.24 0.556 0 CA-C-O 118.398 -0.81 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -54.56 -32.07 57.74 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.042 1.464 . . . . 0.0 109.257 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -93.17 -13.61 28.19 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.966 1.416 . . . . 0.0 109.297 -179.936 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' ILE . . . . . 0.528 ' CG2' HG22 ' B' ' 4' ' ' ILE . 0.5 OUTLIER -72.96 -47.7 47.45 Favored 'Isoleucine or valine' 0 C--O 1.24 0.573 0 O-C-N 125.049 1.468 . . . . 0.0 109.304 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.459 ' CE ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -58.67 -32.12 68.81 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.956 1.41 . . . . 0.0 109.312 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.473 ' O ' ' CG ' ' A' ' 10' ' ' MET . 0.0 OUTLIER -86.8 -32.1 20.51 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.975 1.422 . . . . 0.0 109.291 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -50.18 -44.81 53.0 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.023 1.452 . . . . 0.0 109.276 -179.933 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' MET . . . . . 0.507 ' HE3' HG23 ' B' ' 4' ' ' ILE . 15.5 ptp -74.07 -20.96 60.12 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.984 1.427 . . . . 0.0 109.315 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.406 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 20.4 mt-30 -77.29 -29.66 53.86 Favored 'General case' 0 C--O 1.239 0.518 0 O-C-N 125.012 1.445 . . . . 0.0 109.293 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.473 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -80.44 -35.45 34.97 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.988 1.43 . . . . 0.0 109.35 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 26.4 mt -76.39 -27.84 56.51 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.022 1.452 . . . . 0.0 109.254 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.606 ' HE2' ' HZ3' ' B' ' 7' ' ' LYS . 3.9 mttt -77.15 -35.79 55.78 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.987 1.429 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.415 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -70.33 -41.73 72.85 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 124.918 1.386 . . . . 0.0 109.303 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -68.81 -30.31 68.84 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.041 1.463 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.3 t-20 -62.55 -49.86 73.64 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.993 1.433 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -63.78 -38.0 89.47 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.998 1.436 . . . . 0.0 109.34 -179.849 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -66.45 -33.65 76.19 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.049 1.468 . . . . 0.0 109.337 -179.564 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 21.1 mt -77.14 -49.62 14.81 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.987 1.429 . . . . 0.0 109.245 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -65.74 -26.39 67.71 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.04 1.462 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 28.7 m-20 -73.63 -30.1 62.76 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.953 1.408 . . . . 0.0 109.342 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.412 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 4.0 tt0 -84.8 -46.41 11.4 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 125.001 1.438 . . . . 0.0 109.282 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.538 ' CG2' ' CG2' ' B' ' 22' ' ' VAL . 56.8 t -62.42 -30.61 49.45 Favored 'Isoleucine or valine' 0 C--O 1.239 0.541 0 O-C-N 124.963 1.414 . . . . 0.0 109.33 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.8 -19.44 65.74 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.96 1.413 . . . . 0.0 109.374 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 4.5 mtt-85 -92.39 -41.62 10.23 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.043 1.464 . . . . 0.0 109.294 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.471 HD21 ' HG2' ' B' ' 26' ' ' LYS . 7.0 mp -72.19 -41.1 67.36 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.085 1.491 . . . . 0.0 109.24 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.527 ' HG3' ' CG1' ' A' ' 22' ' ' VAL . 19.2 mtpt -58.76 -33.18 69.99 Favored 'General case' 0 C--O 1.239 0.528 0 O-C-N 125.011 1.444 . . . . 0.0 109.315 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.7 -11.64 58.77 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.033 1.458 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -110.21 -32.94 6.81 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.968 1.418 . . . . 0.0 109.345 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.602 ' CG2' ' CG2' ' B' ' 29' ' ' VAL . 4.3 t -105.0 -67.35 1.1 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.581 0 O-C-N 125.057 1.473 . . . . 0.0 109.296 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 30' ' ' GLY . . . . . 0.425 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -51.97 -11.87 1.09 Allowed Glycine 0 C--N 1.346 1.09 0 N-CA-C 109.317 -1.513 . . . . 0.0 109.317 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.438 ' N ' ' C ' ' A' ' 29' ' ' VAL . 0.8 OUTLIER -54.97 96.26 0.02 OUTLIER 'General case' 0 C--O 1.24 0.591 0 O-C-N 124.998 1.058 . . . . 0.0 109.256 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.385 0 O-C-N 124.889 1.368 . . . . 0.0 109.299 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 1' ' ' MET . . . . . 0.452 ' O ' ' CD ' ' B' ' 5' ' ' LYS . 4.3 ttm . . . . . 0 C--O 1.239 0.541 0 CA-C-O 118.36 -0.829 . . . . 0.0 109.358 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 55.5 m-20 -52.98 -40.83 64.05 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.045 1.466 . . . . 0.0 109.311 179.937 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -82.97 -18.08 41.22 Favored 'General case' 0 C--O 1.239 0.518 0 O-C-N 124.986 1.429 . . . . 0.0 109.3 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 4' ' ' ILE . . . . . 0.528 HG22 ' CG2' ' A' ' 4' ' ' ILE . 1.0 OUTLIER -73.1 -46.81 49.89 Favored 'Isoleucine or valine' 0 C--O 1.239 0.547 0 O-C-N 124.949 1.406 . . . . 0.0 109.295 180.0 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 5' ' ' LYS . . . . . 0.452 ' CD ' ' O ' ' B' ' 1' ' ' MET . 0.1 OUTLIER -53.47 -34.35 57.63 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.054 1.472 . . . . 0.0 109.318 -179.955 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 14.4 mttt -90.61 -26.37 19.69 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.975 1.422 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 7' ' ' LYS . . . . . 0.606 ' HZ3' ' HE2' ' A' ' 12' ' ' LYS . 17.5 tptp -56.49 -49.77 73.72 Favored 'General case' 0 C--O 1.239 0.511 0 O-C-N 124.989 1.43 . . . . 0.0 109.292 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 8' ' ' MET . . . . . 0.403 ' O ' ' HB3' ' B' ' 12' ' ' LYS . 3.8 ptt? -66.33 -24.62 66.55 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.005 1.441 . . . . 0.0 109.305 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 33.0 mt-30 -78.1 -24.45 47.54 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.083 1.489 . . . . 0.0 109.261 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -81.05 -40.41 24.23 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.994 1.434 . . . . 0.0 109.352 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.5 ' CD1' ' HG3' ' A' ' 12' ' ' LYS . 62.6 mt -77.14 -25.34 51.93 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.939 1.399 . . . . 0.0 109.386 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 12' ' ' LYS . . . . . 0.558 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -77.69 -33.37 53.22 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 125.072 1.483 . . . . 0.0 109.316 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 13' ' ' LEU . . . . . 0.442 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.1 OUTLIER -74.24 -43.9 55.17 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.019 1.449 . . . . 0.0 109.348 179.909 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -61.64 -33.73 74.45 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 124.988 1.43 . . . . 0.0 109.293 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -63.74 -49.02 74.68 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.893 1.37 . . . . 0.0 109.262 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 16' ' ' TYR . . . . . 0.558 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 11.1 m-30 -59.17 -37.65 77.86 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.036 1.46 . . . . 0.0 109.289 -179.762 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -71.1 -39.44 72.1 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.025 1.453 . . . . 0.0 109.31 -179.54 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 71.9 mt -68.53 -38.93 81.28 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 125.081 1.488 . . . . 0.0 109.307 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.62 -50.9 55.78 Favored 'General case' 0 C--O 1.241 0.623 0 O-C-N 124.998 1.436 . . . . 0.0 109.287 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 26.0 m-20 -63.06 -30.82 71.9 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.005 1.44 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 62.8 tt0 -80.19 -31.84 38.7 Favored 'General case' 0 C--O 1.238 0.482 0 O-C-N 125.068 1.48 . . . . 0.0 109.287 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 22' ' ' VAL . . . . . 0.538 ' CG2' ' CG2' ' A' ' 22' ' ' VAL . 2.1 t -77.63 -38.4 25.65 Favored 'Isoleucine or valine' 0 C--O 1.24 0.588 0 O-C-N 125.058 1.474 . . . . 0.0 109.319 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -70.04 -20.75 63.24 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.968 1.418 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 2.1 mtt-85 -90.88 -27.56 18.71 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.012 1.445 . . . . 0.0 109.335 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 25' ' ' LEU . . . . . 0.458 ' CD1' HG13 ' A' ' 22' ' ' VAL . 37.8 mt -85.88 -37.25 19.33 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.029 1.456 . . . . 0.0 109.279 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 26' ' ' LYS . . . . . 0.471 ' HG2' HD21 ' A' ' 25' ' ' LEU . 2.5 mtpt -64.88 -25.61 67.97 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 125.035 1.459 . . . . 0.0 109.271 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 2.6 ttpt -78.96 -11.35 60.0 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.985 1.428 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 28' ' ' LEU . . . . . 0.494 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -108.74 -33.8 6.88 Favored 'General case' 0 C--O 1.239 0.501 0 O-C-N 124.938 1.399 . . . . 0.0 109.299 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 29' ' ' VAL . . . . . 0.602 ' CG2' ' CG2' ' A' ' 29' ' ' VAL . 3.5 t -107.53 -65.47 1.45 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.502 0 O-C-N 125.012 1.445 . . . . 0.0 109.268 -179.927 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.346 1.089 0 N-CA-C 109.295 -1.522 . . . . 0.0 109.295 179.987 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 1' ' ' MET . . . . . 0.53 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.3 OUTLIER . . . . . 0 C--O 1.24 0.555 0 CA-C-O 118.425 -0.798 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -50.39 -35.57 28.83 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.995 1.434 . . . . 0.0 109.248 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.09 -15.24 29.8 Favored 'General case' 0 C--O 1.241 0.641 0 O-C-N 125.006 1.441 . . . . 0.0 109.258 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 4' ' ' ILE . . . . . 0.53 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 0.9 OUTLIER -77.29 -46.33 28.47 Favored 'Isoleucine or valine' 0 C--O 1.24 0.574 0 O-C-N 124.966 1.416 . . . . 0.0 109.343 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.64 -34.58 62.37 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.962 1.414 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.488 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 2.7 mttp -87.04 -31.15 20.68 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 125.003 1.44 . . . . 0.0 109.305 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 4.9 tptt -51.72 -48.87 63.41 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.99 1.432 . . . . 0.0 109.301 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 4.6 ptm -71.21 -24.6 62.24 Favored 'General case' 0 C--O 1.241 0.637 0 O-C-N 125.047 1.467 . . . . 0.0 109.306 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.488 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 21.6 mt-30 -74.04 -27.66 61.04 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.008 1.443 . . . . 0.0 109.296 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -79.26 -37.76 37.13 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 125.007 1.442 . . . . 0.0 109.251 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.43 HD13 ' CA ' ' B' ' 12' ' ' LYS . 44.5 mt -77.56 -27.03 51.39 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.081 1.488 . . . . 0.0 109.334 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.536 ' HG2' ' CD1' ' B' ' 11' ' ' LEU . 0.4 OUTLIER -76.07 -32.92 59.51 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 124.994 1.434 . . . . 0.0 109.272 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.416 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -72.01 -41.36 67.67 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 124.99 1.431 . . . . 0.0 109.338 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.39 -29.95 66.72 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.948 1.405 . . . . 0.0 109.295 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -64.06 -49.49 72.14 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.966 1.416 . . . . 0.0 109.285 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.3 m-85 -60.67 -36.33 78.46 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.962 1.414 . . . . 0.0 109.262 -179.752 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.94 -33.74 68.46 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.038 1.461 . . . . 0.0 109.269 -179.536 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.419 ' HB2' HD13 ' B' ' 18' ' ' LEU . 31.8 mt -77.01 -42.71 37.5 Favored 'General case' 0 C--O 1.241 0.621 0 O-C-N 124.988 1.43 . . . . 0.0 109.228 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.76 -37.32 87.2 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.075 1.484 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 21.3 m-20 -66.87 -28.42 68.32 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.047 1.467 . . . . 0.0 109.344 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -84.09 -37.51 21.93 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.998 1.436 . . . . 0.0 109.325 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 41.3 t -76.55 -40.18 33.55 Favored 'Isoleucine or valine' 0 C--O 1.239 0.534 0 O-C-N 125.039 1.462 . . . . 0.0 109.25 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.71 -20.24 65.93 Favored 'General case' 0 C--O 1.239 0.524 0 O-C-N 125.004 1.44 . . . . 0.0 109.283 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 6.0 mtt180 -93.2 -29.66 15.6 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.034 1.459 . . . . 0.0 109.277 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 68.2 mt -83.25 -37.0 24.11 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 124.986 1.429 . . . . 0.0 109.311 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.582 ' HA ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -57.58 -26.74 61.91 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.056 1.473 . . . . 0.0 109.31 179.958 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.06 -14.08 58.81 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 125.062 1.476 . . . . 0.0 109.256 -179.919 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.573 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -103.54 -35.47 8.3 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 125.064 1.478 . . . . 0.0 109.31 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.556 HG13 ' CD2' ' B' ' 28' ' ' LEU . 9.5 t -108.87 -62.98 1.98 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.573 0 O-C-N 125.045 1.465 . . . . 0.0 109.336 179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -57.7 -2.71 0.85 Allowed Glycine 0 C--N 1.345 1.076 0 N-CA-C 109.242 -1.543 . . . . 0.0 109.242 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.522 ' H ' ' C ' ' A' ' 29' ' ' VAL . 6.5 pt-20 -42.66 137.83 2.08 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 125.021 1.071 . . . . 0.0 109.325 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 32' ' ' ARG . . . . . 0.5 ' CD ' ' H ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.374 0 O-C-N 124.979 1.424 . . . . 0.0 109.332 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 1' ' ' MET . . . . . 0.477 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.565 0 CA-C-O 118.375 -0.821 . . . . 0.0 109.338 . . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 66.2 m-20 -52.09 -42.42 63.22 Favored 'General case' 0 C--O 1.239 0.527 0 O-C-N 125.01 1.444 . . . . 0.0 109.323 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -83.21 -16.81 45.05 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.007 1.442 . . . . 0.0 109.284 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 4' ' ' ILE . . . . . 0.504 HG22 ' CG2' ' A' ' 4' ' ' ILE . 1.0 OUTLIER -75.83 -46.02 36.42 Favored 'Isoleucine or valine' 0 C--O 1.241 0.61 0 O-C-N 125.004 1.44 . . . . 0.0 109.219 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 5' ' ' LYS . . . . . 0.419 ' CD ' ' O ' ' B' ' 1' ' ' MET . 0.2 OUTLIER -53.52 -34.7 59.11 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.067 1.48 . . . . 0.0 109.219 -179.908 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 2.2 mtmm -88.91 -25.72 21.95 Favored 'General case' 0 C--O 1.239 0.514 0 O-C-N 125.015 1.447 . . . . 0.0 109.267 -179.889 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 11.2 tptm -56.85 -52.18 66.12 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.981 1.426 . . . . 0.0 109.249 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 13.4 ptm -64.52 -24.19 67.53 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.009 1.443 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 33.6 mt-30 -79.13 -24.04 43.61 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.039 1.462 . . . . 0.0 109.242 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.87 -39.18 26.87 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.968 1.418 . . . . 0.0 109.319 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.536 ' CD1' ' HG2' ' A' ' 12' ' ' LYS . 44.6 mt -77.66 -26.26 50.22 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.985 1.428 . . . . 0.0 109.241 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 12' ' ' LYS . . . . . 0.572 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -79.33 -33.17 43.32 Favored 'General case' 0 C--O 1.238 0.499 0 O-C-N 124.975 1.422 . . . . 0.0 109.262 -179.928 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 13' ' ' LEU . . . . . 0.446 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.1 OUTLIER -74.62 -44.04 52.5 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 125.0 1.437 . . . . 0.0 109.302 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -62.48 -34.02 76.01 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.035 1.459 . . . . 0.0 109.31 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.6 t30 -62.08 -49.32 76.43 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 125.042 1.463 . . . . 0.0 109.36 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 16' ' ' TYR . . . . . 0.572 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 11.5 m-85 -59.59 -39.65 84.84 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.065 1.478 . . . . 0.0 109.326 -179.783 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.96 -40.78 83.13 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.949 1.406 . . . . 0.0 109.297 -179.529 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 18' ' ' LEU . . . . . 0.419 HD13 ' HB2' ' A' ' 18' ' ' LEU . 81.9 mt -67.26 -38.55 85.31 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.921 1.388 . . . . 0.0 109.257 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -66.18 -52.05 51.88 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.987 1.429 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 11.9 m-20 -61.87 -32.35 72.71 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.021 1.451 . . . . 0.0 109.308 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -78.2 -31.27 49.36 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.07 1.481 . . . . 0.0 109.291 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.0 t -78.55 -36.92 20.53 Favored 'Isoleucine or valine' 0 C--O 1.239 0.521 0 O-C-N 125.007 1.442 . . . . 0.0 109.277 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.25 -20.29 64.79 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.914 1.384 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 52.5 mtt180 -91.43 -30.9 16.23 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 125.001 1.438 . . . . 0.0 109.28 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 25' ' ' LEU . . . . . 0.46 HD11 ' HZ2' ' A' ' 26' ' ' LYS . 49.2 mt -80.99 -39.85 25.25 Favored 'General case' 0 C--O 1.239 0.528 0 O-C-N 124.992 1.432 . . . . 0.0 109.264 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 3.5 mmpt? -61.66 -27.99 69.07 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.043 1.465 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 1.7 ttmt -79.76 -14.47 58.69 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 124.994 1.434 . . . . 0.0 109.328 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 28' ' ' LEU . . . . . 0.556 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -102.76 -34.64 8.95 Favored 'General case' 0 C--O 1.239 0.508 0 O-C-N 125.067 1.479 . . . . 0.0 109.293 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 29' ' ' VAL . . . . . 0.573 HG13 ' CD2' ' A' ' 28' ' ' LEU . 10.9 t -109.69 -62.97 2.0 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.536 0 O-C-N 125.067 1.479 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.044 0 N-CA-C 109.338 -1.505 . . . . 0.0 109.338 179.986 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 1' ' ' MET . . . . . 0.531 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.7 OUTLIER . . . . . 0 C--O 1.239 0.52 0 CA-C-O 118.414 -0.803 . . . . 0.0 109.325 . . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -52.83 -61.0 2.57 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.041 1.463 . . . . 0.0 109.33 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -68.45 -15.36 63.52 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.994 1.434 . . . . 0.0 109.266 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' ILE . . . . . 0.531 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -75.31 -47.34 35.59 Favored 'Isoleucine or valine' 0 C--O 1.24 0.592 0 O-C-N 124.917 1.386 . . . . 0.0 109.295 -180.0 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.499 ' CD ' ' O ' ' A' ' 1' ' ' MET . 0.4 OUTLIER -53.11 -34.95 58.93 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.975 1.422 . . . . 0.0 109.296 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.519 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 12.0 mtpt -88.48 -32.11 18.41 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.058 1.474 . . . . 0.0 109.323 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 14.5 tptm -50.78 -47.98 59.54 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.021 1.451 . . . . 0.0 109.323 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 9.8 ptm -72.13 -23.61 61.33 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.963 1.415 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.519 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 15.4 mt-30 -75.84 -29.02 58.47 Favored 'General case' 0 C--O 1.241 0.611 0 O-C-N 124.961 1.413 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.409 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.1 OUTLIER -79.21 -37.7 37.52 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.99 1.431 . . . . 0.0 109.325 179.951 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.521 ' CD1' ' HG2' ' B' ' 12' ' ' LYS . 17.0 mt -77.28 -27.79 53.23 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.998 1.436 . . . . 0.0 109.357 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.497 ' CG ' ' OH ' ' A' ' 16' ' ' TYR . 0.5 OUTLIER -78.67 -33.11 47.32 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.997 1.436 . . . . 0.0 109.346 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 13' ' ' LEU . . . . . 0.409 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -75.52 -43.17 50.27 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.988 1.43 . . . . 0.0 109.256 179.992 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.64 -32.25 73.83 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.957 1.411 . . . . 0.0 109.326 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -62.06 -50.3 72.52 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 124.988 1.43 . . . . 0.0 109.262 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 16' ' ' TYR . . . . . 0.497 ' OH ' ' CG ' ' A' ' 12' ' ' LYS . 7.2 m-85 -61.31 -38.65 87.62 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.035 1.459 . . . . 0.0 109.371 -179.802 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.88 -32.55 73.88 Favored 'General case' 0 C--O 1.239 0.521 0 O-C-N 124.972 1.42 . . . . 0.0 109.364 -179.598 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 20.9 mt -76.61 -50.15 14.52 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.02 1.45 . . . . 0.0 109.306 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.72 -24.43 66.97 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.884 1.365 . . . . 0.0 109.247 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 29.3 m-20 -75.53 -29.23 59.39 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.943 1.402 . . . . 0.0 109.341 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.42 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 0.1 OUTLIER -83.25 -46.34 12.78 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.981 1.426 . . . . 0.0 109.261 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.5 ' CG1' ' HD2' ' A' ' 26' ' ' LYS . 82.2 t -61.4 -31.88 51.69 Favored 'Isoleucine or valine' 0 C--O 1.24 0.601 0 O-C-N 125.004 1.44 . . . . 0.0 109.338 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -59.73 -21.06 60.15 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.978 1.424 . . . . 0.0 109.329 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.7 mtm180 -93.4 -40.53 10.32 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.113 1.508 . . . . 0.0 109.32 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.526 ' CB ' HG21 ' B' ' 29' ' ' VAL . 6.9 mp -69.84 -41.91 74.28 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.967 1.417 . . . . 0.0 109.355 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.768 ' HZ3' HD13 ' B' ' 25' ' ' LEU . 0.4 OUTLIER -60.86 -22.87 64.69 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.971 1.419 . . . . 0.0 109.309 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.27 -15.22 53.78 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.967 1.417 . . . . 0.0 109.363 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.541 HD22 HG13 ' B' ' 29' ' ' VAL . 0.4 OUTLIER -108.37 -33.05 7.2 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.081 1.488 . . . . 0.0 109.31 179.96 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.577 HG13 ' CD2' ' B' ' 28' ' ' LEU . 6.2 t -102.57 -64.41 1.55 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 125.007 1.442 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 30' ' ' GLY . . . . . 0.45 ' HA3' ' HG3' ' A' ' 26' ' ' LYS . . . -61.2 -2.31 2.81 Favored Glycine 0 C--N 1.345 1.074 0 N-CA-C 109.233 -1.547 . . . . 0.0 109.233 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.464 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.9 pt-20 -43.01 153.64 0.08 Allowed 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.008 1.063 . . . . 0.0 109.248 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.449 0 O-C-N 124.962 1.414 . . . . 0.0 109.304 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 1' ' ' MET . . . . . 0.523 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 3.4 ttm . . . . . 0 C--O 1.24 0.557 0 CA-C-O 118.412 -0.804 . . . . 0.0 109.307 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -50.55 -34.46 25.66 Favored 'General case' 0 C--O 1.241 0.628 0 O-C-N 124.988 1.43 . . . . 0.0 109.258 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -92.29 -18.88 22.77 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.94 1.4 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 4' ' ' ILE . . . . . 0.523 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.8 OUTLIER -73.25 -47.11 48.08 Favored 'Isoleucine or valine' 0 C--O 1.239 0.535 0 O-C-N 124.914 1.383 . . . . 0.0 109.248 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -56.58 -32.55 65.33 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.064 1.477 . . . . 0.0 109.298 -179.951 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 6' ' ' LYS . . . . . 0.441 ' O ' ' CG ' ' B' ' 10' ' ' MET . 0.8 OUTLIER -88.92 -28.36 20.34 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 125.042 1.464 . . . . 0.0 109.322 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 33.7 tptt -54.37 -50.21 68.03 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.999 1.437 . . . . 0.0 109.305 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 4.0 ptm -66.36 -26.21 67.16 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 125.103 1.502 . . . . 0.0 109.329 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 56.3 mt-30 -81.11 -24.37 37.74 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 124.961 1.413 . . . . 0.0 109.278 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 10' ' ' MET . . . . . 0.441 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.0 OUTLIER -80.48 -39.47 27.97 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.918 1.386 . . . . 0.0 109.339 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.449 ' HB3' ' HB3' ' A' ' 11' ' ' LEU . 81.5 mt -77.43 -26.72 51.84 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 125.058 1.474 . . . . 0.0 109.29 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 12' ' ' LYS . . . . . 0.534 ' HE3' ' CE1' ' B' ' 16' ' ' TYR . 0.1 OUTLIER -75.58 -33.39 60.6 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.994 1.434 . . . . 0.0 109.333 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 13' ' ' LEU . . . . . 0.44 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -73.51 -45.38 54.17 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.013 1.446 . . . . 0.0 109.321 179.946 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -64.76 -31.24 72.37 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.026 1.454 . . . . 0.0 109.335 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 5.3 t-20 -65.28 -49.12 70.78 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.035 1.459 . . . . 0.0 109.296 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 16' ' ' TYR . . . . . 0.534 ' CE1' ' HE3' ' B' ' 12' ' ' LYS . 4.4 m-85 -59.61 -34.88 73.33 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.055 1.472 . . . . 0.0 109.222 -179.72 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.43 -36.38 60.79 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.999 1.437 . . . . 0.0 109.277 -179.504 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 54.7 mt -71.68 -38.49 70.61 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.946 1.404 . . . . 0.0 109.33 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 4.4 tm-20 -68.55 -49.06 62.36 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.018 1.449 . . . . 0.0 109.335 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 14.2 m-20 -64.99 -30.54 71.53 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.079 1.487 . . . . 0.0 109.28 -179.951 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 3.1 tp10 -80.27 -33.54 37.72 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.993 1.433 . . . . 0.0 109.344 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.4 t -77.33 -38.06 26.3 Favored 'Isoleucine or valine' 0 C--O 1.239 0.539 0 O-C-N 125.018 1.449 . . . . 0.0 109.372 179.889 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.99 -23.54 63.17 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.997 1.436 . . . . 0.0 109.231 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 5.7 mtt85 -92.95 -25.44 18.02 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 124.984 1.427 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 25' ' ' LEU . . . . . 0.768 HD13 ' HZ3' ' A' ' 26' ' ' LYS . 39.7 mt -84.91 -39.23 18.45 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.01 1.444 . . . . 0.0 109.272 -179.927 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 26' ' ' LYS . . . . . 0.432 ' HE2' ' HA3' ' B' ' 30' ' ' GLY . 6.0 mtpt -59.78 -23.36 63.21 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 125.0 1.437 . . . . 0.0 109.289 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -78.2 -14.22 59.54 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.994 1.434 . . . . 0.0 109.277 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 28' ' ' LEU . . . . . 0.577 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.89 -33.13 8.05 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 125.014 1.446 . . . . 0.0 109.279 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 29' ' ' VAL . . . . . 0.541 HG13 HD22 ' A' ' 28' ' ' LEU . 4.6 t -105.1 -64.84 1.52 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.55 0 O-C-N 124.955 1.41 . . . . 0.0 109.316 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.432 ' HA3' ' HE2' ' B' ' 26' ' ' LYS . . . . . . . . 0 C--N 1.346 1.089 0 N-CA-C 109.267 -1.533 . . . . 0.0 109.267 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 1' ' ' MET . . . . . 0.483 ' CE ' ' HG3' ' B' ' 1' ' ' MET . 0.0 OUTLIER . . . . . 0 C--O 1.241 0.614 0 CA-C-O 118.395 -0.812 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.76 -34.72 40.76 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.966 1.416 . . . . 0.0 109.314 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.51 -15.79 30.09 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 125.034 1.459 . . . . 0.0 109.329 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' ILE . . . . . 0.509 ' CG2' HG22 ' B' ' 4' ' ' ILE . 0.8 OUTLIER -76.24 -46.62 32.91 Favored 'Isoleucine or valine' 0 C--O 1.239 0.512 0 O-C-N 125.036 1.46 . . . . 0.0 109.407 179.944 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.86 -34.62 59.91 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.032 1.458 . . . . 0.0 109.284 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.502 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 3.4 mtpt -86.3 -29.99 22.61 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.997 1.436 . . . . 0.0 109.263 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 3.4 tptm -54.64 -49.46 70.49 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.956 1.41 . . . . 0.0 109.291 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 6.1 ptt? -70.89 -28.73 64.76 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.983 1.427 . . . . 0.0 109.281 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.502 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 17.9 mt-30 -72.52 -24.23 61.12 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.932 1.395 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.432 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -76.81 -42.88 38.81 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.994 1.434 . . . . 0.0 109.291 -179.968 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.527 ' CD1' ' HD2' ' B' ' 12' ' ' LYS . 3.1 mt -77.94 -26.55 48.97 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.026 1.454 . . . . 0.0 109.33 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.6 mttt -68.7 -37.43 79.53 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.001 1.438 . . . . 0.0 109.265 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.8 -42.4 67.12 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.049 1.468 . . . . 0.0 109.331 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -66.12 -34.61 78.44 Favored 'General case' 0 C--O 1.238 0.48 0 O-C-N 125.003 1.44 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.4 t-20 -63.34 -50.31 70.49 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.037 1.461 . . . . 0.0 109.328 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 1.2 m-85 -64.09 -36.57 84.45 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.03 1.456 . . . . 0.0 109.353 -179.828 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -69.14 -32.81 72.42 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.011 1.444 . . . . 0.0 109.293 -179.558 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 20.9 mt -77.25 -47.97 18.73 Favored 'General case' 0 C--O 1.239 0.512 0 O-C-N 125.001 1.438 . . . . 0.0 109.253 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -56.8 -30.7 63.96 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.026 1.454 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 40.0 m-20 -71.64 -25.09 62.0 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 125.005 1.44 . . . . 0.0 109.327 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -84.92 -39.42 18.21 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 125.076 1.485 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.547 HG12 ' CG ' ' A' ' 26' ' ' LYS . 22.1 t -77.29 -46.93 27.64 Favored 'Isoleucine or valine' 0 C--O 1.239 0.532 0 O-C-N 125.024 1.452 . . . . 0.0 109.253 -179.935 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -56.76 -17.99 11.04 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.999 1.437 . . . . 0.0 109.296 -179.907 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 5.1 mtt-85 -101.2 -12.98 18.31 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.003 1.439 . . . . 0.0 109.236 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 36.5 mt -98.35 -38.43 9.24 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 124.984 1.428 . . . . 0.0 109.275 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.547 ' CG ' HG12 ' A' ' 22' ' ' VAL . 7.0 mmmm -58.83 -26.26 63.99 Favored 'General case' 0 C--O 1.241 0.62 0 O-C-N 124.982 1.426 . . . . 0.0 109.31 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.5 -12.41 60.01 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.982 1.426 . . . . 0.0 109.297 -179.93 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.595 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.7 OUTLIER -104.08 -36.61 7.65 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.99 1.431 . . . . 0.0 109.299 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.598 HG13 ' CD2' ' B' ' 28' ' ' LEU . 15.6 t -104.56 -63.28 1.84 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.587 0 O-C-N 124.936 1.398 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -57.01 -7.37 2.37 Favored Glycine 0 C--N 1.344 1.02 0 N-CA-C 109.31 -1.516 . . . . 0.0 109.31 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.436 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.1 tp10 -70.67 133.77 46.94 Favored 'General case' 0 C--O 1.238 0.467 0 O-C-N 124.991 1.054 . . . . 0.0 109.341 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.415 0 O-C-N 124.991 1.432 . . . . 0.0 109.356 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 1' ' ' MET . . . . . 0.484 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.588 0 CA-C-O 118.437 -0.792 . . . . 0.0 109.341 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.37 -35.42 38.61 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.932 1.395 . . . . 0.0 109.326 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.56 -16.28 29.08 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.982 1.426 . . . . 0.0 109.226 -179.915 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 4' ' ' ILE . . . . . 0.509 HG22 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -75.88 -46.23 35.66 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 124.952 1.408 . . . . 0.0 109.278 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.36 -33.37 58.94 Favored 'General case' 0 C--O 1.239 0.502 0 O-C-N 124.889 1.368 . . . . 0.0 109.326 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -88.93 -26.1 21.72 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.957 1.41 . . . . 0.0 109.354 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 12.0 tptm -58.32 -51.58 69.19 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.03 1.456 . . . . 0.0 109.312 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 15.5 ptm -64.11 -24.33 67.65 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 124.926 1.391 . . . . 0.0 109.307 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 38.5 mt-30 -81.06 -25.59 36.98 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 124.986 1.429 . . . . 0.0 109.323 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -76.28 -36.95 58.15 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 124.951 1.407 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 10.5 mt -78.04 -25.83 48.05 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.997 1.436 . . . . 0.0 109.382 179.922 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 12' ' ' LYS . . . . . 0.527 ' HD2' ' CD1' ' A' ' 11' ' ' LEU . 9.7 tptt -71.41 -39.95 70.79 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.078 1.486 . . . . 0.0 109.317 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 13' ' ' LEU . . . . . 0.402 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -72.56 -44.52 62.0 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.989 1.431 . . . . 0.0 109.347 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.73 -35.87 77.45 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.999 1.437 . . . . 0.0 109.366 179.911 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -65.4 -48.64 72.18 Favored 'General case' 0 C--O 1.241 0.606 0 O-C-N 125.008 1.442 . . . . 0.0 109.29 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 16' ' ' TYR . . . . . . . . . . . . . 5.1 m-30 -60.81 -37.27 81.4 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 124.962 1.414 . . . . 0.0 109.31 -179.808 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.89 -40.7 75.5 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.966 1.416 . . . . 0.0 109.296 -179.561 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 71.1 mt -66.92 -37.15 83.81 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 125.042 1.464 . . . . 0.0 109.3 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -68.07 -52.35 36.25 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.063 1.477 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 28.3 m-20 -61.32 -32.28 72.14 Favored 'General case' 0 C--O 1.241 0.618 0 O-C-N 124.993 1.433 . . . . 0.0 109.297 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -78.07 -31.8 50.42 Favored 'General case' 0 C--O 1.241 0.619 0 O-C-N 124.949 1.405 . . . . 0.0 109.261 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.86 -37.65 23.81 Favored 'Isoleucine or valine' 0 C--O 1.241 0.616 0 O-C-N 125.054 1.471 . . . . 0.0 109.277 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.72 -16.52 63.84 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.952 1.407 . . . . 0.0 109.277 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 11.9 mtt-85 -96.4 -33.42 11.91 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 124.972 1.42 . . . . 0.0 109.236 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 25' ' ' LEU . . . . . . . . . . . . . 47.1 mt -79.3 -38.03 36.31 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.108 1.505 . . . . 0.0 109.31 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 2.1 tppt? -64.06 -18.39 64.31 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.014 1.446 . . . . 0.0 109.323 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -85.31 -16.6 39.52 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.997 1.436 . . . . 0.0 109.31 -179.953 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 28' ' ' LEU . . . . . 0.598 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.6 OUTLIER -100.55 -35.21 9.6 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.978 1.424 . . . . 0.0 109.339 179.953 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 29' ' ' VAL . . . . . 0.595 HG13 ' CD2' ' A' ' 28' ' ' LEU . 18.5 t -106.23 -65.76 1.37 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.546 0 O-C-N 124.889 1.368 . . . . 0.0 109.296 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.063 0 N-CA-C 109.27 -1.532 . . . . 0.0 109.27 179.989 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 1' ' ' MET . . . . . 0.517 ' O ' ' CD ' ' A' ' 5' ' ' LYS . 4.2 ttp . . . . . 0 C--O 1.24 0.599 0 CA-C-O 118.349 -0.834 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 2' ' ' ASP . . . . . 0.465 ' HA ' ' CD ' ' A' ' 5' ' ' LYS . 4.5 m-20 -52.08 -38.05 55.92 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.061 1.476 . . . . 0.0 109.331 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -87.24 -14.92 39.69 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 125.004 1.44 . . . . 0.0 109.325 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' ILE . . . . . 0.535 HG22 ' CG2' ' B' ' 4' ' ' ILE . 0.9 OUTLIER -76.45 -46.95 31.15 Favored 'Isoleucine or valine' 0 C--O 1.239 0.504 0 O-C-N 125.018 1.449 . . . . 0.0 109.343 179.96 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 5' ' ' LYS . . . . . 0.517 ' CD ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -53.05 -34.79 58.05 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.024 1.453 . . . . 0.0 109.305 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 6' ' ' LYS . . . . . 0.485 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 6.6 mtpt -84.92 -31.85 23.42 Favored 'General case' 0 C--O 1.241 0.611 0 O-C-N 124.985 1.428 . . . . 0.0 109.348 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 18.6 tptp -52.02 -49.03 64.17 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 124.966 1.416 . . . . 0.0 109.285 -179.935 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 19.2 ptm -70.27 -25.23 63.25 Favored 'General case' 0 C--O 1.239 0.524 0 O-C-N 124.951 1.407 . . . . 0.0 109.288 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' GLN . . . . . 0.485 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 15.2 mt-30 -74.67 -27.1 60.27 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.958 1.411 . . . . 0.0 109.332 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -78.12 -39.54 40.94 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.074 1.484 . . . . 0.0 109.397 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.415 HD13 ' CA ' ' B' ' 12' ' ' LYS . 87.4 mt -77.95 -25.83 48.47 Favored 'General case' 0 C--O 1.24 0.591 0 O-C-N 124.993 1.433 . . . . 0.0 109.341 179.891 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 12' ' ' LYS . . . . . 0.506 ' HG2' ' CZ ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -76.51 -33.14 58.63 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.964 1.415 . . . . 0.0 109.27 -179.943 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -73.68 -40.85 63.37 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.009 1.443 . . . . 0.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.43 -34.07 75.32 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.946 1.403 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -64.76 -47.81 76.83 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.007 1.442 . . . . 0.0 109.263 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 16' ' ' TYR . . . . . 0.506 ' CZ ' ' HG2' ' A' ' 12' ' ' LYS . 20.3 m-30 -58.03 -36.34 72.58 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.009 1.443 . . . . 0.0 109.29 -179.737 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' HIS . . . . . 0.514 ' HA ' HD21 ' A' ' 20' ' ' ASN . 0.0 OUTLIER -72.17 -36.64 69.34 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.02 1.45 . . . . 0.0 109.288 -179.582 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 18' ' ' LEU . . . . . 0.456 ' HB3' ' HB3' ' B' ' 18' ' ' LEU . 85.4 mt -76.02 -23.77 55.2 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 125.043 1.464 . . . . 0.0 109.277 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 2.3 tp10 -80.59 -50.45 9.96 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.993 1.433 . . . . 0.0 109.254 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' ASN . . . . . 0.536 ' OD1' ' N ' ' A' ' 21' ' ' GLU . 31.0 p30 -70.7 -22.18 62.48 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.049 1.468 . . . . 0.0 109.362 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' GLU . . . . . 0.536 ' N ' ' OD1' ' A' ' 20' ' ' ASN . 38.7 tt0 -80.98 -37.56 29.09 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.927 1.392 . . . . 0.0 109.25 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' VAL . . . . . 0.555 ' CG2' ' CG2' ' B' ' 22' ' ' VAL . 3.8 t -79.49 -41.47 22.35 Favored 'Isoleucine or valine' 0 C--O 1.239 0.526 0 O-C-N 124.939 1.399 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -62.83 -18.89 63.5 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 124.966 1.416 . . . . 0.0 109.244 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -96.35 -12.69 24.02 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.047 1.467 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 39.0 mt -101.71 -35.31 9.13 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.028 1.455 . . . . 0.0 109.286 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 26' ' ' LYS . . . . . 0.472 ' CG ' ' O ' ' A' ' 22' ' ' VAL . 0.0 OUTLIER -60.01 -24.76 64.75 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.004 1.44 . . . . 0.0 109.3 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.5 -12.75 60.08 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.997 1.436 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' LEU . . . . . 0.526 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -104.38 -33.03 8.76 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.032 1.458 . . . . 0.0 109.351 179.99 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 29' ' ' VAL . . . . . 0.552 HG13 ' CD2' ' B' ' 28' ' ' LEU . 9.5 t -109.86 -60.48 2.85 Favored 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 125.004 1.44 . . . . 0.0 109.352 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -63.08 3.87 0.94 Allowed Glycine 0 C--N 1.346 1.129 0 N-CA-C 109.344 -1.502 . . . . 0.0 109.344 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 31' ' ' GLU . . . . . 0.53 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.9 OUTLIER -42.81 156.66 0.04 OUTLIER 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.935 1.021 . . . . 0.0 109.32 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.344 0.353 0 O-C-N 125.002 1.439 . . . . 0.0 109.325 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 1' ' ' MET . . . . . 0.478 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.1 OUTLIER . . . . . 0 C--O 1.239 0.551 0 CA-C-O 118.395 -0.812 . . . . 0.0 109.322 . . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.6 -35.9 43.48 Favored 'General case' 0 C--O 1.241 0.607 0 O-C-N 125.048 1.468 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.43 -17.09 29.44 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.973 1.42 . . . . 0.0 109.333 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 4' ' ' ILE . . . . . 0.535 ' CG2' HG22 ' A' ' 4' ' ' ILE . 0.8 OUTLIER -74.25 -46.79 43.4 Favored 'Isoleucine or valine' 0 C--O 1.239 0.541 0 O-C-N 124.97 1.419 . . . . 0.0 109.275 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.68 -32.55 63.37 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.964 1.415 . . . . 0.0 109.349 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 4.1 mttm -89.35 -29.87 18.81 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 125.012 1.445 . . . . 0.0 109.272 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 13.8 tptp -56.23 -49.54 73.82 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 125.012 1.445 . . . . 0.0 109.346 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 8' ' ' MET . . . . . 0.408 ' CE ' HD13 ' A' ' 4' ' ' ILE . 0.3 OUTLIER -63.51 -25.54 68.3 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.967 1.417 . . . . 0.0 109.298 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 41.5 mt-30 -80.99 -24.09 38.26 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.99 1.431 . . . . 0.0 109.321 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.37 -40.54 26.36 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 125.014 1.446 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 11' ' ' LEU . . . . . 0.473 HD13 ' CA ' ' A' ' 12' ' ' LYS . 25.8 mt -77.65 -25.38 49.61 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 124.957 1.41 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 12' ' ' LYS . . . . . 0.526 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -78.11 -33.42 50.56 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.935 1.397 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 13' ' ' LEU . . . . . 0.447 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.33 -46.51 32.82 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.019 1.45 . . . . 0.0 109.261 -179.937 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -60.83 -28.87 69.13 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.031 1.457 . . . . 0.0 109.313 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.1 t-20 -66.28 -50.03 65.09 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.978 1.424 . . . . 0.0 109.324 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 16' ' ' TYR . . . . . 0.526 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 9.6 m-30 -58.76 -37.8 77.06 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.976 1.422 . . . . 0.0 109.237 -179.777 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.76 -40.49 69.27 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.022 1.451 . . . . 0.0 109.329 -179.534 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 18' ' ' LEU . . . . . 0.456 ' HB3' ' HB3' ' A' ' 18' ' ' LEU . 22.0 mt -64.62 -42.39 95.56 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.974 1.421 . . . . 0.0 109.333 179.918 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 1.6 tm-20 -67.62 -43.16 81.08 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 125.034 1.459 . . . . 0.0 109.273 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 20' ' ' ASN . . . . . 0.479 ' O ' ' CG ' ' B' ' 24' ' ' ARG . 15.2 m-20 -67.19 -31.79 72.43 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.906 1.379 . . . . 0.0 109.268 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -81.55 -34.07 31.34 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.081 1.488 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 22' ' ' VAL . . . . . 0.555 ' CG2' ' CG2' ' A' ' 22' ' ' VAL . 3.0 t -78.36 -30.0 15.35 Favored 'Isoleucine or valine' 0 C--O 1.24 0.579 0 O-C-N 125.02 1.45 . . . . 0.0 109.25 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -63.72 -29.44 70.66 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 124.966 1.416 . . . . 0.0 109.351 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 24' ' ' ARG . . . . . 0.479 ' CG ' ' O ' ' B' ' 20' ' ' ASN . 0.0 OUTLIER -83.12 -42.73 17.03 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.947 1.404 . . . . 0.0 109.306 179.93 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 25' ' ' LEU . . . . . . . . . . . . . 64.0 mt -65.52 -42.64 91.8 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.053 1.47 . . . . 0.0 109.321 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 26' ' ' LYS . . . . . 0.439 ' HE2' ' CA ' ' B' ' 30' ' ' GLY . 0.0 OUTLIER -65.15 -27.56 68.81 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.943 1.402 . . . . 0.0 109.341 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 4.3 ttmm -79.97 -12.59 59.7 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.025 1.453 . . . . 0.0 109.312 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 28' ' ' LEU . . . . . 0.552 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -106.3 -34.39 7.48 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 125.033 1.458 . . . . 0.0 109.33 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 29' ' ' VAL . . . . . 0.526 HG13 ' CD2' ' A' ' 28' ' ' LEU . 5.0 t -109.88 -61.8 2.39 Favored 'Isoleucine or valine' 0 C--O 1.239 0.545 0 O-C-N 125.053 1.471 . . . . 0.0 109.332 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 30' ' ' GLY . . . . . 0.439 ' CA ' ' HE2' ' B' ' 26' ' ' LYS . . . . . . . . 0 C--N 1.345 1.072 0 N-CA-C 109.33 -1.508 . . . . 0.0 109.33 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.455 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 2.6 ttm . . . . . 0 C--O 1.239 0.549 0 CA-C-O 118.43 -0.795 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -52.82 -35.21 56.77 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.994 1.434 . . . . 0.0 109.274 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.05 -14.41 33.92 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.976 1.422 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.455 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 0.9 OUTLIER -77.06 -46.34 29.09 Favored 'Isoleucine or valine' 0 C--O 1.239 0.551 0 O-C-N 124.953 1.408 . . . . 0.0 109.309 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.56 -34.98 62.78 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 125.009 1.443 . . . . 0.0 109.283 -179.919 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.437 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -86.16 -31.41 21.82 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.996 1.435 . . . . 0.0 109.288 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 15.4 tptp -52.39 -50.57 62.17 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.937 1.398 . . . . 0.0 109.274 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -67.91 -26.79 66.16 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.998 1.436 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.493 ' HA ' ' CG ' ' A' ' 12' ' ' LYS . 26.4 mt-30 -74.09 -25.51 59.85 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.957 1.41 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.02 -37.19 19.19 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.016 1.448 . . . . 0.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.466 ' CD1' ' HB2' ' B' ' 12' ' ' LYS . 18.7 mt -77.16 -27.97 53.98 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.996 1.435 . . . . 0.0 109.311 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.513 ' HD3' ' CE2' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -78.37 -31.63 48.58 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.023 1.452 . . . . 0.0 109.302 -179.966 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.416 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -74.75 -39.23 61.94 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.985 1.428 . . . . 0.0 109.303 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -70.53 -31.55 68.67 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.975 1.422 . . . . 0.0 109.286 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.2 t-20 -62.51 -49.51 75.05 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.945 1.403 . . . . 0.0 109.285 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' TYR . . . . . 0.513 ' CE2' ' HD3' ' A' ' 12' ' ' LYS . 1.8 m-30 -63.72 -35.77 81.65 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.016 1.448 . . . . 0.0 109.29 -179.777 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.28 -34.14 72.42 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.023 1.452 . . . . 0.0 109.291 -179.525 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 54.1 mt -76.42 -47.23 23.84 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.033 1.458 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -63.37 -35.18 79.55 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.988 1.43 . . . . 0.0 109.352 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.478 ' O ' ' CG ' ' A' ' 24' ' ' ARG . 16.4 m-20 -67.01 -28.67 68.43 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 124.969 1.418 . . . . 0.0 109.275 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -87.01 -35.94 18.51 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.971 1.419 . . . . 0.0 109.321 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.486 ' CG2' HG23 ' B' ' 22' ' ' VAL . 54.9 t -76.36 -27.87 17.8 Favored 'Isoleucine or valine' 0 C--O 1.24 0.564 0 O-C-N 124.979 1.424 . . . . 0.0 109.253 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.47 -31.28 71.92 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 124.977 1.423 . . . . 0.0 109.347 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.478 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -82.68 -42.59 17.92 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.951 1.407 . . . . 0.0 109.299 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 70.9 mt -67.83 -42.28 81.69 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.977 1.423 . . . . 0.0 109.301 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.463 ' HA ' ' H ' ' A' ' 30' ' ' GLY . 20.2 mtpt -61.15 -31.19 70.91 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.015 1.447 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -69.7 -10.06 56.82 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 125.012 1.445 . . . . 0.0 109.266 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.528 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.4 OUTLIER -111.19 -33.21 6.52 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.962 1.414 . . . . 0.0 109.322 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.569 ' C ' ' H ' ' A' ' 31' ' ' GLU . 6.8 t -106.39 -62.99 1.94 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.587 0 O-C-N 125.01 1.444 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' GLY . . . . . 0.463 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -65.45 9.96 0.51 Allowed Glycine 0 C--N 1.345 1.035 0 N-CA-C 109.326 -1.51 . . . . 0.0 109.326 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.569 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.6 OUTLIER -42.71 119.16 1.38 Allowed 'General case' 0 C--O 1.24 0.564 0 O-C-N 124.95 1.03 . . . . 0.0 109.286 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.408 0 O-C-N 124.995 1.434 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 1' ' ' MET . . . . . 0.45 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 4.5 ttm . . . . . 0 C--O 1.24 0.572 0 CA-C-O 118.437 -0.792 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -52.56 -35.12 53.12 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 124.93 1.394 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.21 -15.39 31.5 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.965 1.415 . . . . 0.0 109.286 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 4' ' ' ILE . . . . . 0.45 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.9 OUTLIER -76.26 -45.83 34.36 Favored 'Isoleucine or valine' 0 C--O 1.24 0.567 0 O-C-N 125.003 1.44 . . . . 0.0 109.332 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.09 -34.63 63.81 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.016 1.447 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 2.0 mtmm -88.33 -28.07 21.25 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.004 1.44 . . . . 0.0 109.328 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 19.3 tptp -55.36 -50.38 69.82 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.027 1.454 . . . . 0.0 109.34 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 8' ' ' MET . . . . . 0.403 ' O ' ' HB3' ' B' ' 12' ' ' LYS . 5.2 ptt? -65.33 -25.47 67.62 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.972 1.42 . . . . 0.0 109.312 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 39.1 mt-30 -80.78 -21.13 41.24 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.94 1.4 . . . . 0.0 109.29 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.02 -42.34 24.01 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.049 1.468 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.463 HD13 ' CA ' ' A' ' 12' ' ' LYS . 86.7 mt -77.67 -25.54 49.61 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.014 1.446 . . . . 0.0 109.262 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 12' ' ' LYS . . . . . 0.532 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -75.93 -33.23 59.84 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.022 1.451 . . . . 0.0 109.274 -179.938 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 13' ' ' LEU . . . . . 0.444 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.57 -45.79 35.74 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.984 1.428 . . . . 0.0 109.312 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -61.14 -33.99 74.28 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.02 1.45 . . . . 0.0 109.29 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.4 t30 -60.02 -49.6 77.01 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.025 1.453 . . . . 0.0 109.329 179.93 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 16' ' ' TYR . . . . . 0.532 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 7.7 m-30 -60.49 -39.67 88.55 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.012 1.445 . . . . 0.0 109.301 -179.767 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.8 -40.34 88.05 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.045 1.466 . . . . 0.0 109.332 -179.59 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 80.4 mt -66.62 -37.68 85.35 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.991 1.432 . . . . 0.0 109.3 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 5.5 tp10 -67.03 -50.47 61.94 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.963 1.414 . . . . 0.0 109.277 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 13.0 m-20 -62.78 -32.89 74.14 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.977 1.423 . . . . 0.0 109.295 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 54.3 tt0 -78.1 -30.33 49.48 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 125.024 1.453 . . . . 0.0 109.302 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 22' ' ' VAL . . . . . 0.486 HG23 ' CG2' ' A' ' 22' ' ' VAL . 2.1 t -77.9 -36.41 22.04 Favored 'Isoleucine or valine' 0 C--O 1.24 0.557 0 O-C-N 125.045 1.466 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.62 -21.66 64.47 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.003 1.439 . . . . 0.0 109.262 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 6.6 mpt_? -90.63 -31.27 16.71 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.938 1.399 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 25' ' ' LEU . . . . . 0.409 ' CD2' ' HB ' ' A' ' 29' ' ' VAL . 41.7 mt -79.38 -40.26 30.56 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.042 1.464 . . . . 0.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 2.8 mmpt? -66.67 -25.71 66.69 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.944 1.402 . . . . 0.0 109.333 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -81.82 -13.07 58.16 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.961 1.413 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 28' ' ' LEU . . . . . 0.548 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -102.2 -35.69 8.79 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.028 1.455 . . . . 0.0 109.28 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 29' ' ' VAL . . . . . 0.528 HG13 ' CD2' ' A' ' 28' ' ' LEU . 5.0 t -106.66 -63.58 1.82 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.568 0 O-C-N 125.036 1.46 . . . . 0.0 109.294 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -60.78 -1.25 1.79 Allowed Glycine 0 C--N 1.345 1.053 0 N-CA-C 109.31 -1.516 . . . . 0.0 109.31 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.495 ' H ' ' C ' ' B' ' 29' ' ' VAL . 1.0 OUTLIER -42.28 140.07 1.26 Allowed 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.024 1.073 . . . . 0.0 109.295 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 2.2 mmm-85 . . . . . 0 C--N 1.345 0.379 0 O-C-N 124.938 1.399 . . . . 0.0 109.264 179.981 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.508 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 4.0 ttp . . . . . 0 C--O 1.24 0.572 0 CA-C-O 118.379 -0.819 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.25 -35.36 17.41 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 125.037 1.46 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.27 -15.56 28.97 Favored 'General case' 0 C--O 1.241 0.627 0 O-C-N 124.993 1.433 . . . . 0.0 109.233 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.508 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -78.95 -45.17 24.64 Favored 'Isoleucine or valine' 0 C--O 1.24 0.57 0 O-C-N 124.966 1.416 . . . . 0.0 109.249 -179.94 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.422 ' HG2' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -53.3 -35.9 60.64 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.913 1.383 . . . . 0.0 109.335 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.448 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 1.1 mtpp -86.82 -32.29 20.39 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 124.903 1.377 . . . . 0.0 109.326 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 17.2 tptt -51.08 -44.66 61.24 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.009 1.443 . . . . 0.0 109.303 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 7.7 ptt? -75.2 -22.11 58.22 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.088 1.492 . . . . 0.0 109.333 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.448 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 26.8 mt-30 -73.23 -30.47 63.5 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.001 1.438 . . . . 0.0 109.286 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.445 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.4 OUTLIER -78.98 -37.21 39.95 Favored 'General case' 0 C--O 1.239 0.522 0 O-C-N 125.013 1.446 . . . . 0.0 109.302 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 16.4 mt -77.95 -26.43 48.86 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 124.969 1.418 . . . . 0.0 109.28 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.0 mtmm -74.69 -35.41 62.75 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 125.035 1.459 . . . . 0.0 109.315 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.53 -40.64 66.61 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.981 1.426 . . . . 0.0 109.296 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -69.69 -31.58 69.7 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.002 1.439 . . . . 0.0 109.314 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.0 t-20 -63.96 -49.12 73.8 Favored 'General case' 0 C--O 1.241 0.606 0 O-C-N 125.018 1.449 . . . . 0.0 109.354 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -61.88 -35.39 78.17 Favored 'General case' 0 C--O 1.241 0.607 0 O-C-N 125.031 1.457 . . . . 0.0 109.295 -179.818 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -72.41 -34.63 67.99 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.965 1.416 . . . . 0.0 109.222 -179.474 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 35.6 mt -76.72 -44.64 32.51 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.005 1.441 . . . . 0.0 109.283 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' GLU . . . . . 0.412 ' O ' ' CB ' ' A' ' 23' ' ' ALA . 1.8 tp10 -64.04 -36.49 84.18 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.942 1.401 . . . . 0.0 109.32 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 20.2 m-20 -68.27 -28.55 67.3 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.001 1.438 . . . . 0.0 109.249 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.3 tt0 -84.51 -38.51 19.97 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.01 1.443 . . . . 0.0 109.391 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 42.3 t -76.65 -40.12 32.78 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 125.067 1.479 . . . . 0.0 109.318 179.922 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.412 ' CB ' ' O ' ' A' ' 19' ' ' GLU . . . -66.43 -20.5 66.07 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.011 1.444 . . . . 0.0 109.305 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 2.1 mtt85 -92.36 -29.09 16.51 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 125.022 1.451 . . . . 0.0 109.284 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 69.2 mt -84.38 -35.5 23.11 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.928 1.392 . . . . 0.0 109.309 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.552 ' HA ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.4 -25.44 62.1 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 124.952 1.407 . . . . 0.0 109.327 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.24 -14.6 58.94 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.913 1.383 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.564 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -105.89 -35.15 7.4 Favored 'General case' 0 C--O 1.241 0.632 0 O-C-N 125.003 1.439 . . . . 0.0 109.28 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.549 HG13 ' CD2' ' B' ' 28' ' ' LEU . 7.5 t -108.26 -61.01 2.65 Favored 'Isoleucine or valine' 0 C--O 1.241 0.62 0 O-C-N 124.97 1.419 . . . . 0.0 109.288 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' GLY . . . . . 0.47 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -57.58 -2.59 0.78 Allowed Glycine 0 C--N 1.345 1.069 0 N-CA-C 109.255 -1.538 . . . . 0.0 109.255 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.527 ' H ' ' C ' ' A' ' 29' ' ' VAL . 5.0 pt-20 -43.53 157.77 0.04 OUTLIER 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.046 1.086 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.344 0.344 0 O-C-N 125.019 1.45 . . . . 0.0 109.341 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 1' ' ' MET . . . . . 0.442 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.241 0.627 0 CA-C-O 118.363 -0.827 . . . . 0.0 109.26 . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -54.0 -35.21 61.63 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.99 1.431 . . . . 0.0 109.293 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.77 -15.65 31.95 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 124.975 1.422 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 4' ' ' ILE . . . . . 0.442 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.9 OUTLIER -73.89 -47.26 43.79 Favored 'Isoleucine or valine' 0 C--O 1.24 0.579 0 O-C-N 125.031 1.457 . . . . 0.0 109.329 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.49 -33.01 63.34 Favored 'General case' 0 C--O 1.241 0.622 0 O-C-N 125.032 1.457 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 6' ' ' LYS . . . . . 0.422 ' O ' ' CG ' ' B' ' 10' ' ' MET . 0.4 OUTLIER -89.33 -27.29 20.6 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.948 1.405 . . . . 0.0 109.357 179.905 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 7' ' ' LYS . . . . . 0.786 ' HZ2' HD11 ' B' ' 11' ' ' LEU . 8.7 tptp -55.16 -50.33 69.58 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 124.973 1.42 . . . . 0.0 109.323 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 3.2 ptt? -64.8 -26.93 68.56 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 125.0 1.437 . . . . 0.0 109.265 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 39.1 mt-30 -79.77 -24.32 41.59 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.033 1.458 . . . . 0.0 109.314 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 10' ' ' MET . . . . . 0.422 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.0 OUTLIER -83.17 -39.59 20.82 Favored 'General case' 0 C--O 1.239 0.501 0 O-C-N 125.025 1.453 . . . . 0.0 109.347 179.95 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.786 HD11 ' HZ2' ' B' ' 7' ' ' LYS . 5.4 mt -76.86 -27.18 54.96 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.061 1.476 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 12' ' ' LYS . . . . . 0.488 ' HG3' ' CZ ' ' B' ' 16' ' ' TYR . 0.8 OUTLIER -78.72 -33.19 46.93 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.001 1.438 . . . . 0.0 109.33 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 13' ' ' LEU . . . . . 0.449 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.96 -44.49 39.69 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.01 1.444 . . . . 0.0 109.295 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -62.53 -34.7 77.42 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 124.965 1.415 . . . . 0.0 109.302 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.9 t30 -61.16 -49.49 76.99 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.988 1.43 . . . . 0.0 109.33 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 16' ' ' TYR . . . . . 0.488 ' CZ ' ' HG3' ' B' ' 12' ' ' LYS . 10.8 m-85 -59.34 -38.83 81.36 Favored 'General case' 0 C--O 1.239 0.505 0 O-C-N 124.959 1.412 . . . . 0.0 109.276 -179.79 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.35 -41.28 76.81 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.981 1.425 . . . . 0.0 109.348 -179.582 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 79.7 mt -66.13 -37.83 86.67 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.965 1.416 . . . . 0.0 109.248 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -67.26 -51.73 49.42 Favored 'General case' 0 C--O 1.239 0.522 0 O-C-N 125.019 1.449 . . . . 0.0 109.366 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 19.4 m-20 -62.23 -31.8 72.39 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.055 1.472 . . . . 0.0 109.36 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 6.7 tp10 -78.99 -31.34 44.82 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.989 1.431 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.1 t -78.18 -36.32 21.04 Favored 'Isoleucine or valine' 0 C--O 1.24 0.594 0 O-C-N 125.036 1.46 . . . . 0.0 109.339 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.51 -19.75 63.72 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.03 1.456 . . . . 0.0 109.237 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 1.4 mpt_? -92.93 -32.71 14.46 Favored 'General case' 0 C--O 1.239 0.512 0 O-C-N 125.026 1.454 . . . . 0.0 109.292 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 25' ' ' LEU . . . . . 0.412 HD11 ' HZ2' ' A' ' 26' ' ' LYS . 43.3 mt -78.39 -40.41 36.23 Favored 'General case' 0 C--O 1.238 0.476 0 O-C-N 125.069 1.481 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.55 -26.17 68.44 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.043 1.464 . . . . 0.0 109.318 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 27' ' ' LYS . . . . . 0.531 ' CB ' ' NZ ' ' B' ' 27' ' ' LYS . 0.0 OUTLIER -81.78 -10.38 59.36 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.916 1.385 . . . . 0.0 109.337 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 28' ' ' LEU . . . . . 0.549 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.27 -35.06 7.68 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.051 1.469 . . . . 0.0 109.263 -179.94 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 29' ' ' VAL . . . . . 0.564 HG13 ' CD2' ' A' ' 28' ' ' LEU . 12.1 t -109.45 -63.91 1.78 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.569 0 O-C-N 124.922 1.389 . . . . 0.0 109.29 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -54.53 -8.7 1.33 Allowed Glycine 0 C--N 1.345 1.043 0 N-CA-C 109.295 -1.522 . . . . 0.0 109.295 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.459 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.9 OUTLIER -61.19 111.39 1.71 Allowed 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.02 1.071 . . . . 0.0 109.318 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.346 0.417 0 O-C-N 124.94 1.4 . . . . 0.0 109.265 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.566 ' HG3' ' HE2' ' B' ' 1' ' ' MET . 6.5 ttm . . . . . 0 C--O 1.239 0.55 0 CA-C-O 118.432 -0.794 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.477 ' HA ' ' CD ' ' A' ' 5' ' ' LYS . 0.8 OUTLIER -50.15 -38.29 38.64 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.988 1.43 . . . . 0.0 109.331 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -88.68 -14.98 36.04 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 125.074 1.484 . . . . 0.0 109.281 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.529 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 0.9 OUTLIER -77.48 -46.11 28.22 Favored 'Isoleucine or valine' 0 C--O 1.241 0.627 0 O-C-N 125.026 1.454 . . . . 0.0 109.339 179.956 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.521 ' CD ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -52.19 -36.04 50.73 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.946 1.404 . . . . 0.0 109.329 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.436 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 3.0 mtpt -86.26 -31.99 21.36 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.022 1.451 . . . . 0.0 109.307 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.573 ' HZ1' ' HZ1' ' B' ' 12' ' ' LYS . 9.6 tptp -53.68 -49.11 68.72 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.001 1.438 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' MET . . . . . 0.405 ' CE ' ' HA ' ' A' ' 5' ' ' LYS . 2.0 ptt? -69.38 -24.25 63.85 Favored 'General case' 0 C--O 1.241 0.644 0 O-C-N 125.006 1.441 . . . . 0.0 109.324 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.436 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 15.9 mt-30 -74.22 -26.73 60.42 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.914 1.384 . . . . 0.0 109.264 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -79.55 -39.28 32.22 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.024 1.453 . . . . 0.0 109.31 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.569 ' CD1' ' HD3' ' B' ' 12' ' ' LYS . 71.9 mt -77.47 -26.42 51.36 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.004 1.44 . . . . 0.0 109.264 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.478 ' CG ' ' OH ' ' A' ' 16' ' ' TYR . 16.1 ttpp -76.23 -31.89 58.63 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.021 1.45 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.64 -40.39 56.23 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.964 1.415 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.53 -32.81 74.4 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.015 1.447 . . . . 0.0 109.244 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.5 t-20 -63.37 -48.3 78.48 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.983 1.427 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' TYR . . . . . 0.478 ' OH ' ' CG ' ' A' ' 12' ' ' LYS . 10.4 m-85 -62.15 -36.61 82.36 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.999 1.437 . . . . 0.0 109.318 -179.836 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.3 -34.6 70.77 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 124.982 1.426 . . . . 0.0 109.276 -179.495 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.423 ' HB2' HD13 ' B' ' 18' ' ' LEU . 55.2 mt -75.96 -44.45 39.81 Favored 'General case' 0 C--O 1.241 0.613 0 O-C-N 125.058 1.474 . . . . 0.0 109.298 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -66.01 -36.34 83.02 Favored 'General case' 0 C--O 1.238 0.482 0 O-C-N 124.962 1.414 . . . . 0.0 109.353 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 20.3 m-20 -67.99 -28.35 67.35 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.081 1.488 . . . . 0.0 109.244 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -83.53 -38.04 22.26 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 125.051 1.47 . . . . 0.0 109.314 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 49.1 t -76.99 -39.34 29.37 Favored 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 124.903 1.377 . . . . 0.0 109.274 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.24 -21.06 66.28 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.924 1.39 . . . . 0.0 109.258 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -91.39 -29.99 16.77 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.972 1.42 . . . . 0.0 109.289 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 69.4 mt -83.14 -35.54 25.48 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.027 1.454 . . . . 0.0 109.335 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.545 ' HA ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -57.78 -26.84 62.46 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.014 1.446 . . . . 0.0 109.263 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 27' ' ' LYS . . . . . 0.515 ' CB ' ' NZ ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -78.17 -13.64 59.78 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.959 1.412 . . . . 0.0 109.329 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.552 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -107.26 -33.66 7.34 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.07 1.481 . . . . 0.0 109.334 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.554 ' C ' ' H ' ' A' ' 31' ' ' GLU . 5.6 t -110.35 -57.51 4.04 Favored 'Isoleucine or valine' 0 C--O 1.24 0.59 0 O-C-N 124.971 1.419 . . . . 0.0 109.265 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 30' ' ' GLY . . . . . 0.531 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -61.66 2.89 0.74 Allowed Glycine 0 C--N 1.345 1.034 0 N-CA-C 109.326 -1.51 . . . . 0.0 109.326 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.554 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -43.49 157.37 0.04 OUTLIER 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.066 1.098 . . . . 0.0 109.314 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.374 0 O-C-N 124.953 1.408 . . . . 0.0 109.363 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 1' ' ' MET . . . . . 0.566 ' HE2' ' HG3' ' A' ' 1' ' ' MET . 0.1 OUTLIER . . . . . 0 C--O 1.241 0.615 0 CA-C-O 118.427 -0.797 . . . . 0.0 109.264 . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -53.67 -35.33 60.95 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.937 1.398 . . . . 0.0 109.307 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.92 -14.79 33.42 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.936 1.398 . . . . 0.0 109.302 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 4' ' ' ILE . . . . . 0.519 HG22 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -75.92 -46.66 34.53 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 125.051 1.469 . . . . 0.0 109.345 179.9 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.08 -33.26 62.63 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.98 1.425 . . . . 0.0 109.271 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 6' ' ' LYS . . . . . 0.442 ' O ' ' CG ' ' B' ' 10' ' ' MET . 1.0 OUTLIER -88.85 -26.48 21.62 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.972 1.42 . . . . 0.0 109.321 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 32.2 tptt -56.88 -48.69 77.58 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.937 1.398 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 8' ' ' MET . . . . . 0.498 ' O ' ' CD1' ' A' ' 11' ' ' LEU . 7.7 ptm -67.09 -23.17 65.82 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.044 1.465 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 38.1 mt-30 -85.44 -22.35 28.34 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.009 1.443 . . . . 0.0 109.248 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 10' ' ' MET . . . . . 0.442 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.0 OUTLIER -80.33 -36.59 34.0 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 124.982 1.426 . . . . 0.0 109.4 179.929 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 60.8 mt -77.45 -27.4 52.14 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.071 1.482 . . . . 0.0 109.338 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 12' ' ' LYS . . . . . 0.573 ' HZ1' ' HZ1' ' A' ' 7' ' ' LYS . 0.8 OUTLIER -77.87 -39.64 42.62 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.007 1.442 . . . . 0.0 109.35 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 13' ' ' LEU . . . . . 0.518 ' HA ' ' CD2' ' B' ' 16' ' ' TYR . 2.1 tm? -65.21 -41.8 94.1 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.994 1.434 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.58 -31.4 71.44 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.02 1.45 . . . . 0.0 109.372 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.6 t30 -61.2 -49.45 77.13 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.953 1.408 . . . . 0.0 109.32 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 16' ' ' TYR . . . . . 0.518 ' CD2' ' HA ' ' B' ' 13' ' ' LEU . 1.0 OUTLIER -56.35 -43.08 78.76 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 125.047 1.467 . . . . 0.0 109.297 -179.769 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -66.83 -43.51 83.54 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.076 1.485 . . . . 0.0 109.301 -179.528 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 18' ' ' LEU . . . . . 0.423 HD13 ' HB2' ' A' ' 18' ' ' LEU . 84.5 mt -63.5 -36.94 85.44 Favored 'General case' 0 C--O 1.241 0.636 0 O-C-N 125.015 1.447 . . . . 0.0 109.29 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -68.18 -54.52 17.28 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.02 1.45 . . . . 0.0 109.392 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 13.6 m-20 -58.37 -32.53 68.66 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.006 1.441 . . . . 0.0 109.284 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -78.82 -32.17 46.12 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 124.954 1.409 . . . . 0.0 109.334 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.1 t -78.0 -38.18 23.99 Favored 'Isoleucine or valine' 0 C--O 1.239 0.526 0 O-C-N 124.905 1.378 . . . . 0.0 109.332 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.69 -21.12 64.44 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.994 1.434 . . . . 0.0 109.309 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 12.2 mtt180 -90.23 -32.94 16.36 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 124.994 1.434 . . . . 0.0 109.306 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 25' ' ' LEU . . . . . 0.422 HD11 ' CD ' ' A' ' 26' ' ' LYS . 41.3 mt -79.21 -40.63 30.24 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 124.937 1.398 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 1.4 mtpt -62.38 -27.24 68.94 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.024 1.453 . . . . 0.0 109.298 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.12 -11.76 59.73 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.018 1.449 . . . . 0.0 109.281 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 28' ' ' LEU . . . . . 0.542 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -104.24 -34.79 8.22 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.026 1.454 . . . . 0.0 109.292 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 29' ' ' VAL . . . . . 0.552 HG13 ' CD2' ' A' ' 28' ' ' LEU . 10.3 t -109.35 -63.18 1.94 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 124.975 1.422 . . . . 0.0 109.302 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -54.48 -8.84 1.35 Allowed Glycine 0 C--N 1.345 1.049 0 N-CA-C 109.305 -1.518 . . . . 0.0 109.305 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.456 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.8 OUTLIER -61.51 162.15 8.56 Favored 'General case' 0 C--O 1.239 0.524 0 O-C-N 124.917 1.01 . . . . 0.0 109.259 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.441 0 O-C-N 124.962 1.414 . . . . 0.0 109.305 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.484 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.239 0.542 0 CA-C-O 118.45 -0.786 . . . . 0.0 109.302 . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.3 -34.85 35.02 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 125.009 1.443 . . . . 0.0 109.329 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.16 -14.79 30.45 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 125.064 1.477 . . . . 0.0 109.327 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.528 HG22 ' CG2' ' B' ' 4' ' ' ILE . 1.0 OUTLIER -78.61 -45.36 25.61 Favored 'Isoleucine or valine' 0 C--O 1.24 0.596 0 O-C-N 125.05 1.469 . . . . 0.0 109.26 -179.915 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.1 -35.91 60.15 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 124.955 1.409 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.462 ' O ' ' CG ' ' A' ' 10' ' ' MET . 0.8 OUTLIER -85.87 -30.88 22.55 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.03 1.456 . . . . 0.0 109.294 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 28.8 tptt -51.0 -43.94 60.89 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.054 1.471 . . . . 0.0 109.333 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' MET . . . . . 0.493 ' HE3' HD13 ' B' ' 4' ' ' ILE . 8.3 ptp -75.93 -22.32 56.13 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.934 1.396 . . . . 0.0 109.275 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.426 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 30.4 mt-30 -73.28 -30.16 63.23 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.938 1.399 . . . . 0.0 109.263 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.462 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -79.79 -36.57 36.83 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 124.96 1.413 . . . . 0.0 109.304 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.401 ' HB3' ' HB3' ' B' ' 11' ' ' LEU . 30.7 mt -77.59 -26.86 51.08 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.964 1.415 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.436 ' HG3' ' CD1' ' B' ' 11' ' ' LEU . 13.8 mtmm -75.35 -36.35 61.0 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.978 1.424 . . . . 0.0 109.344 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.74 -41.61 64.96 Favored 'General case' 0 C--O 1.241 0.617 0 O-C-N 124.976 1.422 . . . . 0.0 109.322 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -66.7 -31.55 72.28 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.976 1.422 . . . . 0.0 109.343 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.9 t-20 -64.89 -48.31 74.66 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 124.975 1.422 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -65.05 -36.54 84.68 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.064 1.478 . . . . 0.0 109.31 -179.804 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -67.5 -33.95 76.14 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 124.911 1.382 . . . . 0.0 109.312 -179.463 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.4 ' HB3' ' HB3' ' B' ' 18' ' ' LEU . 42.3 mt -77.19 -44.51 29.86 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.97 1.419 . . . . 0.0 109.293 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.8 -33.83 74.5 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.945 1.403 . . . . 0.0 109.259 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 27.2 m-20 -67.08 -34.77 78.37 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 125.015 1.447 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.425 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 2.3 tt0 -80.74 -44.67 18.28 Favored 'General case' 0 C--O 1.24 0.599 0 O-C-N 125.051 1.469 . . . . 0.0 109.327 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.509 HG23 ' CG2' ' B' ' 22' ' ' VAL . 15.1 t -64.68 -32.47 58.06 Favored 'Isoleucine or valine' 0 C--O 1.24 0.602 0 O-C-N 124.951 1.407 . . . . 0.0 109.318 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -59.0 -20.7 55.52 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.956 1.41 . . . . 0.0 109.284 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -91.81 -39.82 11.55 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.047 1.467 . . . . 0.0 109.336 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.476 ' CD2' ' HB3' ' B' ' 25' ' ' LEU . 6.8 mp -72.73 -40.77 65.84 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.976 1.423 . . . . 0.0 109.292 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.581 ' HA ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -59.45 -24.73 63.78 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.986 1.429 . . . . 0.0 109.258 -179.907 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -81.41 -16.06 53.3 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 124.963 1.415 . . . . 0.0 109.242 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.533 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.6 OUTLIER -106.72 -34.32 7.33 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.012 1.445 . . . . 0.0 109.317 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.463 ' C ' ' H ' ' A' ' 31' ' ' GLU . 6.3 t -105.54 -59.19 3.49 Favored 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 124.968 1.418 . . . . 0.0 109.32 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 30' ' ' GLY . . . . . 0.478 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -61.71 -1.5 2.73 Favored Glycine 0 C--N 1.346 1.094 0 N-CA-C 109.292 -1.523 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.463 ' H ' ' C ' ' A' ' 29' ' ' VAL . 4.2 pt-20 -43.2 133.67 3.91 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.985 1.05 . . . . 0.0 109.235 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.642 ' N ' ' HE ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.44 0 O-C-N 125.005 1.441 . . . . 0.0 109.337 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 1' ' ' MET . . . . . 0.438 ' O ' ' CD ' ' B' ' 5' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--O 1.24 0.568 0 CA-C-O 118.375 -0.821 . . . . 0.0 109.238 . . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.05 -42.26 65.59 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.055 1.472 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -82.33 -17.76 44.59 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 125.037 1.461 . . . . 0.0 109.245 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 4' ' ' ILE . . . . . 0.528 ' CG2' HG22 ' A' ' 4' ' ' ILE . 1.0 OUTLIER -73.3 -47.16 47.59 Favored 'Isoleucine or valine' 0 C--O 1.24 0.556 0 O-C-N 125.094 1.496 . . . . 0.0 109.336 179.929 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 5' ' ' LYS . . . . . 0.438 ' CD ' ' O ' ' B' ' 1' ' ' MET . 0.1 OUTLIER -53.27 -34.13 55.99 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.047 1.467 . . . . 0.0 109.276 -179.958 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -90.06 -27.37 19.74 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.97 1.419 . . . . 0.0 109.296 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 7' ' ' LYS . . . . . 0.551 ' HZ2' HD11 ' B' ' 11' ' ' LEU . 8.4 tptp -55.75 -50.63 69.86 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 124.991 1.432 . . . . 0.0 109.309 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -23.58 66.13 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.959 1.412 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 9' ' ' GLN . . . . . 0.545 ' HA ' ' CG ' ' B' ' 12' ' ' LYS . 31.8 mt-30 -79.08 -22.65 44.96 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.028 1.455 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.01 -37.84 18.52 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.024 1.453 . . . . 0.0 109.328 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.551 HD11 ' HZ2' ' B' ' 7' ' ' LYS . 22.6 mt -77.18 -28.33 53.95 Favored 'General case' 0 C--O 1.241 0.611 0 O-C-N 125.067 1.479 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 12' ' ' LYS . . . . . 0.556 ' HD3' ' CE2' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -77.7 -33.06 53.32 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.92 1.387 . . . . 0.0 109.277 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 13' ' ' LEU . . . . . 0.43 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -74.44 -43.67 55.17 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 124.97 1.419 . . . . 0.0 109.292 179.956 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -65.38 -32.13 73.6 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.968 1.418 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 7.3 t-20 -66.05 -49.55 67.27 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.04 1.462 . . . . 0.0 109.26 -179.884 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 16' ' ' TYR . . . . . 0.556 ' CE2' ' HD3' ' B' ' 12' ' ' LYS . 3.1 m-30 -59.17 -34.87 72.62 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.064 1.477 . . . . 0.0 109.287 -179.831 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.11 -36.87 61.62 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 125.042 1.464 . . . . 0.0 109.288 -179.486 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 18' ' ' LEU . . . . . 0.4 ' HB3' ' HB3' ' A' ' 18' ' ' LEU . 50.5 mt -70.46 -38.49 74.46 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 125.004 1.44 . . . . 0.0 109.291 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -67.94 -49.59 60.94 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.964 1.415 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 26.2 m-20 -64.07 -30.12 71.21 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.977 1.423 . . . . 0.0 109.338 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 55.2 tt0 -80.69 -32.36 35.93 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 125.026 1.454 . . . . 0.0 109.305 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 22' ' ' VAL . . . . . 0.509 ' CG2' HG23 ' A' ' 22' ' ' VAL . 2.1 t -77.3 -38.65 27.23 Favored 'Isoleucine or valine' 0 C--O 1.24 0.583 0 O-C-N 125.026 1.454 . . . . 0.0 109.301 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -70.04 -22.17 63.11 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.981 1.426 . . . . 0.0 109.348 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 58.1 mtt-85 -91.06 -26.71 19.03 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.995 1.434 . . . . 0.0 109.338 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 25' ' ' LEU . . . . . 0.476 ' HB3' ' CD2' ' A' ' 25' ' ' LEU . 46.2 mt -85.62 -41.38 15.27 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.005 1.44 . . . . 0.0 109.299 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 26' ' ' LYS . . . . . 0.425 ' HD2' HD21 ' A' ' 25' ' ' LEU . 18.3 mmmt -62.42 -25.13 67.79 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.002 1.439 . . . . 0.0 109.322 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 27' ' ' LYS . . . . . 0.503 ' CB ' ' NZ ' ' B' ' 27' ' ' LYS . 0.0 OUTLIER -83.27 -12.36 56.8 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.01 1.444 . . . . 0.0 109.283 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 28' ' ' LEU . . . . . 0.432 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -100.46 -35.41 9.56 Favored 'General case' 0 C--O 1.241 0.632 0 O-C-N 124.97 1.419 . . . . 0.0 109.28 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 29' ' ' VAL . . . . . 0.533 HG13 ' CD2' ' A' ' 28' ' ' LEU . 4.3 t -104.31 -66.51 1.21 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.526 0 O-C-N 125.006 1.441 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -64.23 0.44 3.64 Favored Glycine 0 C--N 1.346 1.102 0 N-CA-C 109.359 -1.496 . . . . 0.0 109.359 179.897 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.465 ' H ' ' C ' ' B' ' 29' ' ' VAL . 5.6 pt-20 -42.27 130.64 3.72 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.976 1.045 . . . . 0.0 109.305 -179.941 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.344 0.367 0 O-C-N 125.074 1.484 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.469 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.574 0 CA-C-O 118.428 -0.796 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -51.65 -35.32 41.74 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.943 1.402 . . . . 0.0 109.333 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.57 -14.19 33.01 Favored 'General case' 0 C--O 1.241 0.641 0 O-C-N 124.961 1.413 . . . . 0.0 109.354 179.915 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.522 HG22 ' CG2' ' B' ' 4' ' ' ILE . 1.0 OUTLIER -79.04 -45.71 24.08 Favored 'Isoleucine or valine' 0 C--O 1.239 0.552 0 O-C-N 124.951 1.407 . . . . 0.0 109.285 -179.95 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.424 ' O ' ' HG3' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -53.37 -35.55 60.41 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.026 1.454 . . . . 0.0 109.28 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.457 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 5.8 mtpt -86.7 -32.02 20.7 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.018 1.449 . . . . 0.0 109.286 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 10.1 tptt -51.16 -44.04 61.38 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.035 1.459 . . . . 0.0 109.357 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' MET . . . . . 0.425 ' HG2' ' H ' ' A' ' 8' ' ' MET . 12.6 ptm -76.5 -21.18 56.13 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 125.041 1.463 . . . . 0.0 109.312 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.457 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 25.5 mt-30 -73.91 -28.47 61.55 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.019 1.449 . . . . 0.0 109.324 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.444 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.4 OUTLIER -80.55 -39.85 27.0 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.047 1.467 . . . . 0.0 109.265 -179.938 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 38.0 mt -77.81 -26.15 49.36 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 125.057 1.473 . . . . 0.0 109.345 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.527 ' HG3' ' CZ ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -78.24 -33.19 49.89 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.04 1.463 . . . . 0.0 109.33 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.404 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -73.28 -41.42 63.64 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.013 1.445 . . . . 0.0 109.291 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.09 -30.48 70.52 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.973 1.421 . . . . 0.0 109.298 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -64.53 -48.79 73.78 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 125.014 1.446 . . . . 0.0 109.343 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' TYR . . . . . 0.527 ' CZ ' ' HG3' ' A' ' 12' ' ' LYS . 10.6 m-85 -61.41 -37.29 82.93 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.935 1.397 . . . . 0.0 109.318 -179.811 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -68.98 -33.0 72.98 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.051 1.469 . . . . 0.0 109.337 -179.56 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 22.2 mt -76.51 -44.1 36.55 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.942 1.401 . . . . 0.0 109.36 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -69.6 -33.81 73.21 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 125.031 1.457 . . . . 0.0 109.25 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 22.5 m-20 -67.67 -33.79 75.63 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.922 1.389 . . . . 0.0 109.305 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.443 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 0.2 OUTLIER -80.48 -45.94 16.7 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.916 1.385 . . . . 0.0 109.334 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 3.9 t -59.23 -32.98 49.39 Favored 'Isoleucine or valine' 0 C--O 1.239 0.528 0 O-C-N 124.998 1.436 . . . . 0.0 109.235 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -62.26 -21.92 65.58 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.076 1.485 . . . . 0.0 109.281 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 5.1 mtt-85 -90.54 -41.13 11.56 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 125.03 1.456 . . . . 0.0 109.343 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.552 ' CB ' HG21 ' B' ' 29' ' ' VAL . 6.8 mp -69.49 -38.11 77.53 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.984 1.428 . . . . 0.0 109.307 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.621 ' HA ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -59.6 -22.9 62.45 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 124.929 1.393 . . . . 0.0 109.357 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 1.1 ttmt -79.41 -13.78 59.38 Favored 'General case' 0 C--O 1.241 0.605 0 O-C-N 125.109 1.506 . . . . 0.0 109.262 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -110.5 -34.47 6.31 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.995 1.434 . . . . 0.0 109.276 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.536 HG13 ' CD2' ' B' ' 28' ' ' LEU . 2.8 t -106.9 -62.17 2.24 Favored 'Isoleucine or valine' 0 C--O 1.24 0.574 0 O-C-N 124.931 1.394 . . . . 0.0 109.277 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' GLY . . . . . 0.581 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -52.64 -11.19 1.16 Allowed Glycine 0 C--N 1.344 1.005 0 N-CA-C 109.323 -1.511 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.451 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -59.75 112.07 1.68 Allowed 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.997 1.057 . . . . 0.0 109.332 179.945 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.2 mpt_? . . . . . 0 C--N 1.345 0.381 0 O-C-N 124.969 1.418 . . . . 0.0 109.365 179.96 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 1' ' ' MET . . . . . 0.529 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--O 1.239 0.503 0 CA-C-O 118.377 -0.821 . . . . 0.0 109.28 . . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -51.85 -36.38 48.12 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 125.019 1.45 . . . . 0.0 109.324 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.31 -16.17 29.77 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 124.993 1.433 . . . . 0.0 109.272 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 4' ' ' ILE . . . . . 0.529 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.9 OUTLIER -74.48 -46.85 41.92 Favored 'Isoleucine or valine' 0 C--O 1.239 0.545 0 O-C-N 125.03 1.457 . . . . 0.0 109.33 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 5' ' ' LYS . . . . . 0.436 ' H ' ' HG2' ' B' ' 5' ' ' LYS . 5.5 ptpt -55.05 -33.16 62.46 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.918 1.386 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -88.46 -27.71 21.33 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 125.011 1.445 . . . . 0.0 109.263 -179.918 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 10.3 tptm -55.59 -50.64 69.56 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.948 1.405 . . . . 0.0 109.294 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 8' ' ' MET . . . . . 0.412 ' O ' ' CG ' ' B' ' 12' ' ' LYS . 0.0 OUTLIER -63.75 -27.28 69.09 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.003 1.439 . . . . 0.0 109.353 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 9' ' ' GLN . . . . . 0.515 ' HA ' ' CG ' ' B' ' 12' ' ' LYS . 48.2 mt-30 -76.6 -24.27 53.45 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.066 1.479 . . . . 0.0 109.304 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -86.57 -37.77 17.8 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 124.944 1.402 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 77.6 mt -76.77 -29.01 55.9 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.952 1.408 . . . . 0.0 109.281 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 12' ' ' LYS . . . . . 0.554 ' HD3' ' CE2' ' B' ' 16' ' ' TYR . 0.2 OUTLIER -78.54 -31.75 47.6 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.014 1.446 . . . . 0.0 109.288 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 13' ' ' LEU . . . . . 0.449 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -77.02 -42.37 38.84 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.01 1.444 . . . . 0.0 109.349 179.932 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -66.42 -34.33 77.71 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.001 1.438 . . . . 0.0 109.371 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 7.7 t-20 -63.8 -50.36 69.25 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.044 1.465 . . . . 0.0 109.319 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 16' ' ' TYR . . . . . 0.554 ' CE2' ' HD3' ' B' ' 12' ' ' LYS . 2.8 m-30 -58.98 -35.87 73.93 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.036 1.46 . . . . 0.0 109.307 -179.807 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -73.45 -41.26 63.41 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.042 1.464 . . . . 0.0 109.298 -179.562 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 61.3 mt -66.22 -38.15 87.24 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.038 1.461 . . . . 0.0 109.333 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -66.78 -53.19 35.59 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.939 1.4 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 27.3 m-20 -62.33 -30.64 71.31 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.962 1.413 . . . . 0.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -79.12 -32.87 44.66 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.993 1.433 . . . . 0.0 109.267 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.69 -36.93 23.44 Favored 'Isoleucine or valine' 0 C--O 1.238 0.489 0 O-C-N 125.049 1.468 . . . . 0.0 109.304 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.12 -21.23 64.95 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.037 1.461 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 30.5 mtt180 -92.98 -29.52 15.81 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.051 1.469 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 25' ' ' LEU . . . . . 0.552 HD11 ' HZ2' ' A' ' 26' ' ' LYS . 76.1 mt -82.31 -38.51 24.21 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.022 1.451 . . . . 0.0 109.317 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 26' ' ' LYS . . . . . 0.445 ' HA ' ' H ' ' B' ' 30' ' ' GLY . 0.9 OUTLIER -59.19 -24.84 63.45 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 125.027 1.454 . . . . 0.0 109.261 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.11 -13.37 59.89 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 124.968 1.417 . . . . 0.0 109.333 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 28' ' ' LEU . . . . . 0.536 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -108.48 -31.98 7.59 Favored 'General case' 0 C--O 1.239 0.51 0 O-C-N 125.037 1.461 . . . . 0.0 109.419 179.916 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 29' ' ' VAL . . . . . 0.552 HG21 ' CB ' ' A' ' 25' ' ' LEU . 5.4 t -107.92 -64.91 1.55 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.561 0 O-C-N 124.986 1.429 . . . . 0.0 109.292 179.901 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.445 ' H ' ' HA ' ' B' ' 26' ' ' LYS . . . -53.67 -9.98 1.37 Allowed Glycine 0 C--N 1.345 1.078 0 N-CA-C 109.338 -1.505 . . . . 0.0 109.338 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.443 ' H ' ' C ' ' B' ' 29' ' ' VAL . 1.0 OUTLIER -58.3 114.21 2.31 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.003 1.061 . . . . 0.0 109.285 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 32' ' ' ARG . . . . . 0.42 ' HG2' ' H ' ' B' ' 32' ' ' ARG . 2.0 mmm-85 . . . . . 0 C--N 1.346 0.43 0 O-C-N 124.934 1.396 . . . . 0.0 109.324 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.471 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 3.3 ttp . . . . . 0 C--O 1.24 0.557 0 CA-C-O 118.435 -0.793 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -51.53 -35.07 39.14 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.957 1.411 . . . . 0.0 109.238 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.85 -14.64 31.42 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.966 1.417 . . . . 0.0 109.234 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.471 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -78.31 -45.46 26.46 Favored 'Isoleucine or valine' 0 C--O 1.24 0.581 0 O-C-N 124.958 1.412 . . . . 0.0 109.267 179.984 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.6 -35.85 61.31 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.022 1.452 . . . . 0.0 109.365 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.436 ' O ' ' CG ' ' A' ' 10' ' ' MET . 2.9 mtpt -86.65 -31.73 20.93 Favored 'General case' 0 C--O 1.241 0.622 0 O-C-N 124.948 1.405 . . . . 0.0 109.268 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 27.2 tptt -51.53 -44.82 62.74 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 124.926 1.391 . . . . 0.0 109.261 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' MET . . . . . 0.561 ' CE ' HD13 ' B' ' 4' ' ' ILE . 2.2 ptp -74.74 -22.19 58.94 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 124.973 1.42 . . . . 0.0 109.249 -179.934 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.42 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 28.6 mt-30 -72.76 -30.93 64.52 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.065 1.478 . . . . 0.0 109.32 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.436 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -80.18 -35.17 36.78 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 125.069 1.481 . . . . 0.0 109.283 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.411 ' CD2' ' HE3' ' B' ' 12' ' ' LYS . 11.7 mt -77.55 -26.93 51.37 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.913 1.383 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.425 ' HG3' ' CD1' ' B' ' 11' ' ' LEU . 7.5 mttt -75.74 -36.88 59.78 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.915 1.384 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.403 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -71.74 -41.47 68.44 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.038 1.461 . . . . 0.0 109.326 179.96 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -67.34 -35.86 80.25 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.019 1.449 . . . . 0.0 109.305 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.6 t30 -61.03 -50.28 73.96 Favored 'General case' 0 C--O 1.241 0.617 0 O-C-N 124.992 1.433 . . . . 0.0 109.206 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' TYR . . . . . 0.412 ' N ' ' CD1' ' A' ' 16' ' ' TYR . 1.0 OUTLIER -65.01 -36.78 85.51 Favored 'General case' 0 C--O 1.241 0.618 0 O-C-N 124.94 1.4 . . . . 0.0 109.269 -179.752 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -68.86 -33.45 73.83 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.969 1.418 . . . . 0.0 109.331 -179.549 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 44.9 mt -77.3 -50.05 13.68 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.038 1.462 . . . . 0.0 109.251 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' GLU . . . . . 0.448 ' O ' ' CB ' ' A' ' 23' ' ' ALA . 1.6 mt-10 -59.24 -28.11 66.39 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.999 1.437 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 34.4 m-20 -71.56 -26.85 62.8 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.037 1.461 . . . . 0.0 109.335 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -87.93 -37.33 16.52 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.007 1.442 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.569 HG13 ' CD1' ' B' ' 25' ' ' LEU . 47.8 t -76.74 -42.49 33.83 Favored 'Isoleucine or valine' 0 C--O 1.24 0.596 0 O-C-N 125.055 1.472 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.448 ' CB ' ' O ' ' A' ' 19' ' ' GLU . . . -64.98 -20.14 66.34 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.973 1.42 . . . . 0.0 109.236 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 4.3 mtt85 -95.16 -14.51 24.07 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.005 1.44 . . . . 0.0 109.388 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.513 HD11 ' HZ2' ' B' ' 26' ' ' LYS . 55.2 mt -100.06 -36.78 9.23 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 124.956 1.41 . . . . 0.0 109.307 179.927 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.503 ' CG ' ' O ' ' A' ' 22' ' ' VAL . 0.2 OUTLIER -57.31 -28.73 63.33 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.028 1.455 . . . . 0.0 109.266 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 3.4 ttpp -66.28 -12.46 56.54 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.991 1.432 . . . . 0.0 109.339 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.509 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.6 OUTLIER -107.37 -32.25 7.83 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.038 1.461 . . . . 0.0 109.359 179.919 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.577 HG13 ' CD2' ' B' ' 28' ' ' LEU . 11.2 t -107.41 -67.43 1.13 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.574 0 O-C-N 125.026 1.454 . . . . 0.0 109.337 179.895 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 26' ' ' LYS . . . -52.36 -10.67 0.92 Allowed Glycine 0 C--N 1.346 1.097 0 N-CA-C 109.313 -1.515 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.451 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.7 OUTLIER -60.79 162.86 6.21 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 124.956 1.033 . . . . 0.0 109.292 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.389 0 O-C-N 125.036 1.46 . . . . 0.0 109.308 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 1' ' ' MET . . . . . 0.417 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.24 0.575 0 CA-C-O 118.408 -0.806 . . . . 0.0 109.366 . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 -52.46 -35.23 51.99 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.012 1.445 . . . . 0.0 109.252 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.53 -17.32 28.82 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.061 1.475 . . . . 0.0 109.269 -179.909 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 4' ' ' ILE . . . . . 0.561 HD13 ' CE ' ' A' ' 8' ' ' MET . 1.0 OUTLIER -74.17 -46.82 43.75 Favored 'Isoleucine or valine' 0 C--O 1.24 0.57 0 O-C-N 125.0 1.437 . . . . 0.0 109.348 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 5' ' ' LYS . . . . . 0.407 ' HG2' ' O ' ' B' ' 1' ' ' MET . 0.0 OUTLIER -54.88 -33.64 62.17 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.95 1.407 . . . . 0.0 109.307 -179.927 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 3.3 mttm -89.01 -27.78 20.64 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.009 1.443 . . . . 0.0 109.385 179.893 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 20.0 tptt -55.7 -48.62 74.81 Favored 'General case' 0 C--O 1.241 0.63 0 O-C-N 124.931 1.394 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 8' ' ' MET . . . . . 0.451 ' CE ' HD13 ' A' ' 4' ' ' ILE . 0.0 OUTLIER -66.62 -25.51 66.63 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.994 1.434 . . . . 0.0 109.388 179.959 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 40.8 mt-30 -79.11 -24.19 43.57 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 125.007 1.442 . . . . 0.0 109.324 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -80.6 -39.33 27.71 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.004 1.44 . . . . 0.0 109.3 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.425 ' CD1' ' HG3' ' A' ' 12' ' ' LYS . 10.1 mt -77.14 -27.23 53.82 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.045 1.466 . . . . 0.0 109.322 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 12' ' ' LYS . . . . . 0.411 ' HE3' ' CD2' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -76.84 -33.01 57.94 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.968 1.418 . . . . 0.0 109.323 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 13' ' ' LEU . . . . . 0.442 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.31 -45.43 39.76 Favored 'General case' 0 C--O 1.239 0.516 0 O-C-N 125.014 1.446 . . . . 0.0 109.292 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -62.1 -32.42 72.98 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 125.017 1.448 . . . . 0.0 109.255 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.9 t-20 -63.98 -50.56 68.08 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.117 1.511 . . . . 0.0 109.257 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 16' ' ' TYR . . . . . . . . . . . . . 3.7 m-85 -61.51 -33.52 73.94 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.016 1.447 . . . . 0.0 109.272 -179.776 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -73.03 -35.26 66.72 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.024 1.453 . . . . 0.0 109.298 -179.505 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 56.8 mt -71.41 -37.27 71.52 Favored 'General case' 0 C--O 1.239 0.527 0 O-C-N 124.996 1.435 . . . . 0.0 109.365 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.71 -49.89 64.58 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.027 1.454 . . . . 0.0 109.261 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 20' ' ' ASN . . . . . 0.451 ' O ' ' CD ' ' B' ' 24' ' ' ARG . 20.5 m-80 -62.8 -31.87 72.94 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.002 1.439 . . . . 0.0 109.343 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -78.99 -29.78 43.94 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.994 1.433 . . . . 0.0 109.284 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 22' ' ' VAL . . . . . 0.423 ' CG2' HG22 ' A' ' 22' ' ' VAL . 2.3 t -78.1 -43.32 27.89 Favored 'Isoleucine or valine' 0 C--O 1.239 0.519 0 O-C-N 124.961 1.413 . . . . 0.0 109.341 179.911 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.18 -17.8 63.85 Favored 'General case' 0 C--O 1.241 0.605 0 O-C-N 125.034 1.459 . . . . 0.0 109.264 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 24' ' ' ARG . . . . . 0.451 ' CD ' ' O ' ' B' ' 20' ' ' ASN . 0.0 OUTLIER -94.05 -24.72 17.49 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.004 1.44 . . . . 0.0 109.368 -180.0 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 25' ' ' LEU . . . . . 0.569 ' CD1' HG13 ' A' ' 22' ' ' VAL . 38.2 mt -87.41 -38.38 16.19 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.94 1.4 . . . . 0.0 109.341 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 26' ' ' LYS . . . . . 0.595 ' HA ' ' CE ' ' B' ' 26' ' ' LYS . 0.0 OUTLIER -63.35 -25.2 68.19 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.962 1.414 . . . . 0.0 109.303 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.18 -11.82 59.7 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 124.953 1.408 . . . . 0.0 109.325 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 28' ' ' LEU . . . . . 0.577 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.65 -34.32 7.77 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 125.003 1.439 . . . . 0.0 109.292 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 29' ' ' VAL . . . . . 0.509 HG13 ' CD2' ' A' ' 28' ' ' LEU . 6.2 t -107.8 -60.18 3.0 Favored 'Isoleucine or valine' 0 C--O 1.24 0.569 0 O-C-N 124.986 1.429 . . . . 0.0 109.321 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -61.77 -1.57 2.84 Favored Glycine 0 C--N 1.346 1.108 0 N-CA-C 109.264 -1.534 . . . . 0.0 109.264 -179.947 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.476 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.0 OUTLIER -51.9 166.55 0.14 Allowed 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.999 1.058 . . . . 0.0 109.253 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 1.5 mmm180 . . . . . 0 C--N 1.346 0.422 0 O-C-N 124.956 1.41 . . . . 0.0 109.298 -179.996 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.458 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.24 0.567 0 CA-C-O 118.415 -0.802 . . . . 0.0 109.285 . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -52.45 -34.98 51.23 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 124.953 1.408 . . . . 0.0 109.32 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.46 -14.15 33.37 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.965 1.415 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.458 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -78.75 -45.67 24.94 Favored 'Isoleucine or valine' 0 C--O 1.24 0.591 0 O-C-N 125.008 1.443 . . . . 0.0 109.369 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.34 -35.48 60.28 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.976 1.423 . . . . 0.0 109.308 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.454 ' O ' ' CG ' ' A' ' 10' ' ' MET . 3.4 mtpp -85.59 -31.92 22.37 Favored 'General case' 0 C--O 1.239 0.506 0 O-C-N 124.913 1.383 . . . . 0.0 109.299 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 15.5 tptm -50.92 -43.82 60.06 Favored 'General case' 0 C--O 1.239 0.516 0 O-C-N 125.051 1.47 . . . . 0.0 109.293 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -76.17 -20.56 57.43 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.944 1.402 . . . . 0.0 109.273 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.423 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 28.1 mt-30 -76.07 -28.6 57.67 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.041 1.463 . . . . 0.0 109.346 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.454 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.4 OUTLIER -79.33 -36.47 39.46 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.933 1.396 . . . . 0.0 109.343 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.572 ' CD2' ' HD3' ' B' ' 12' ' ' LYS . 31.4 mt -76.9 -28.95 55.52 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.914 1.384 . . . . 0.0 109.295 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.606 ' HE2' ' HZ3' ' B' ' 7' ' ' LYS . 0.3 OUTLIER -76.21 -33.62 59.26 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.965 1.416 . . . . 0.0 109.305 -179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.404 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -70.76 -39.41 73.27 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.06 1.475 . . . . 0.0 109.315 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -69.93 -30.79 68.28 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.999 1.437 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.9 t-20 -63.23 -48.57 77.71 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 125.007 1.442 . . . . 0.0 109.281 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -61.57 -37.2 82.96 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.025 1.453 . . . . 0.0 109.248 -179.783 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.77 -33.38 70.72 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 124.997 1.436 . . . . 0.0 109.321 -179.529 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.438 ' HB2' HD13 ' B' ' 18' ' ' LEU . 47.1 mt -76.06 -45.07 36.01 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 124.959 1.412 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -62.86 -35.56 80.37 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.016 1.447 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.493 ' O ' ' CD ' ' A' ' 24' ' ' ARG . 40.4 m-20 -69.75 -26.51 64.34 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 125.037 1.461 . . . . 0.0 109.315 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -83.01 -34.79 26.22 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.997 1.436 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 65.0 t -78.44 -42.06 25.99 Favored 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 125.008 1.443 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -67.46 -16.72 64.37 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.024 1.452 . . . . 0.0 109.245 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' ARG . . . . . 0.493 ' CD ' ' O ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -97.77 -25.57 15.02 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 124.986 1.429 . . . . 0.0 109.334 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 54.9 mt -88.31 -35.22 17.34 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 124.967 1.417 . . . . 0.0 109.277 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.547 ' HA ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -59.47 -25.58 64.53 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.018 1.449 . . . . 0.0 109.305 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 1.8 ttmm -78.68 -12.56 60.03 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.039 1.462 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.558 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -108.95 -34.27 6.68 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.977 1.423 . . . . 0.0 109.357 179.925 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.555 HG13 ' CD2' ' B' ' 28' ' ' LEU . 6.8 t -109.27 -62.12 2.27 Favored 'Isoleucine or valine' 0 C--O 1.239 0.54 0 O-C-N 125.031 1.457 . . . . 0.0 109.342 179.93 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 30' ' ' GLY . . . . . 0.513 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -52.57 -10.05 0.85 Allowed Glycine 0 C--N 1.346 1.115 0 N-CA-C 109.343 -1.503 . . . . 0.0 109.343 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.461 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -58.85 159.16 7.22 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 124.984 1.049 . . . . 0.0 109.338 179.923 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.346 0.417 0 O-C-N 125.004 1.44 . . . . 0.0 109.335 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 1' ' ' MET . . . . . 0.548 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 7.3 ttp . . . . . 0 C--O 1.239 0.524 0 CA-C-O 118.423 -0.799 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 2' ' ' ASP . . . . . 0.465 ' HA ' ' CD ' ' B' ' 5' ' ' LYS . 1.2 m-20 -47.73 -26.44 1.57 Allowed 'General case' 0 C--O 1.24 0.587 0 O-C-N 124.985 1.428 . . . . 0.0 109.256 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -101.76 -20.41 14.96 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 125.029 1.456 . . . . 0.0 109.265 -179.936 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 4' ' ' ILE . . . . . 0.548 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.8 OUTLIER -73.03 -43.4 58.63 Favored 'Isoleucine or valine' 0 C--O 1.239 0.501 0 O-C-N 124.972 1.42 . . . . 0.0 109.306 -179.952 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 5' ' ' LYS . . . . . 0.465 ' CD ' ' HA ' ' B' ' 2' ' ' ASP . 0.0 OUTLIER -59.98 -32.04 70.47 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.02 1.45 . . . . 0.0 109.306 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 9.9 mttt -90.11 -27.79 19.41 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 125.027 1.454 . . . . 0.0 109.344 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 7' ' ' LYS . . . . . 0.606 ' HZ3' ' HE2' ' A' ' 12' ' ' LYS . 8.6 tptp -57.94 -49.22 77.52 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 124.982 1.426 . . . . 0.0 109.24 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 8' ' ' MET . . . . . 0.417 ' O ' ' HB2' ' B' ' 12' ' ' LYS . 0.0 OUTLIER -63.75 -25.01 68.0 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.071 1.482 . . . . 0.0 109.302 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 53.9 mt-30 -83.31 -22.6 32.88 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.968 1.418 . . . . 0.0 109.256 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -79.32 -36.76 39.06 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.971 1.419 . . . . 0.0 109.307 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.457 ' CD1' ' HG2' ' A' ' 12' ' ' LYS . 58.8 mt -77.71 -28.0 50.82 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.04 1.463 . . . . 0.0 109.283 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 12' ' ' LYS . . . . . 0.572 ' HD3' ' CD2' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -78.12 -39.16 42.11 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 124.979 1.425 . . . . 0.0 109.4 179.933 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 13' ' ' LEU . . . . . 0.527 ' HA ' ' CD2' ' B' ' 16' ' ' TYR . 1.5 tm? -66.83 -40.94 88.13 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.013 1.446 . . . . 0.0 109.375 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.37 -31.0 70.06 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.976 1.423 . . . . 0.0 109.39 179.91 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.0 t-20 -63.33 -48.57 77.47 Favored 'General case' 0 C--O 1.239 0.521 0 O-C-N 125.031 1.457 . . . . 0.0 109.334 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 16' ' ' TYR . . . . . 0.527 ' CD2' ' HA ' ' B' ' 13' ' ' LEU . 1.3 m-85 -58.21 -39.77 79.87 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.977 1.423 . . . . 0.0 109.255 -179.816 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.43 -39.14 74.58 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 124.965 1.415 . . . . 0.0 109.356 -179.547 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 18' ' ' LEU . . . . . 0.438 HD13 ' HB2' ' A' ' 18' ' ' LEU . 77.4 mt -69.32 -37.26 77.66 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.033 1.458 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -69.95 -50.88 37.57 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.995 1.435 . . . . 0.0 109.324 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 11.3 m-80 -61.73 -30.45 70.78 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.033 1.458 . . . . 0.0 109.355 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -81.0 -32.97 34.03 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 124.905 1.378 . . . . 0.0 109.331 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.39 -37.69 25.56 Favored 'Isoleucine or valine' 0 C--O 1.24 0.566 0 O-C-N 125.009 1.443 . . . . 0.0 109.261 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.8 -20.27 63.47 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.969 1.418 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -90.03 -27.55 19.65 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.027 1.454 . . . . 0.0 109.249 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 25' ' ' LEU . . . . . 0.455 HD11 ' HZ2' ' A' ' 26' ' ' LYS . 34.7 mt -86.63 -39.01 16.52 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 125.015 1.447 . . . . 0.0 109.313 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 mtpt -63.3 -25.34 68.26 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.001 1.438 . . . . 0.0 109.314 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.99 -10.42 59.71 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.036 1.46 . . . . 0.0 109.299 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 28' ' ' LEU . . . . . 0.555 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.32 -35.08 7.65 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 125.05 1.469 . . . . 0.0 109.23 -179.918 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 29' ' ' VAL . . . . . 0.558 HG13 ' CD2' ' A' ' 28' ' ' LEU . 12.1 t -108.23 -64.8 1.58 Allowed 'Isoleucine or valine' 0 C--O 1.241 0.628 0 O-C-N 124.94 1.4 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -56.01 -6.5 1.35 Allowed Glycine 0 C--N 1.345 1.074 0 N-CA-C 109.264 -1.535 . . . . 0.0 109.264 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.489 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.2 OUTLIER -70.49 119.81 15.21 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.027 1.075 . . . . 0.0 109.302 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 32' ' ' ARG . . . . . 0.509 ' HD3' ' H ' ' B' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.45 0 O-C-N 124.982 1.426 . . . . 0.0 109.318 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.479 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 2.9 ttp . . . . . 0 C--O 1.241 0.608 0 CA-C-O 118.397 -0.811 . . . . 0.0 109.23 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -52.55 -35.28 53.35 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.993 1.433 . . . . 0.0 109.319 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.33 -14.56 32.87 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.0 1.437 . . . . 0.0 109.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.684 HD13 ' HE3' ' B' ' 8' ' ' MET . 0.9 OUTLIER -76.73 -46.05 31.25 Favored 'Isoleucine or valine' 0 C--O 1.24 0.555 0 O-C-N 125.009 1.443 . . . . 0.0 109.278 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.404 ' O ' ' HG3' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -54.9 -34.55 63.19 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 124.98 1.425 . . . . 0.0 109.302 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.439 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -86.82 -32.69 20.17 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.027 1.454 . . . . 0.0 109.282 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LYS . . . . . 0.422 ' HG2' ' HZ2' ' A' ' 7' ' ' LYS . 7.1 tptp -52.57 -49.54 64.77 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.03 1.456 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 7.3 ptt? -68.89 -25.95 64.87 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.992 1.433 . . . . 0.0 109.281 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.439 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 23.6 mt-30 -74.14 -25.67 59.88 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.996 1.435 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.2 mtt -79.69 -39.49 31.16 Favored 'General case' 0 C--O 1.241 0.612 0 O-C-N 124.966 1.416 . . . . 0.0 109.258 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.56 ' CD1' ' HG2' ' B' ' 12' ' ' LYS . 23.1 mt -77.71 -26.8 50.39 Favored 'General case' 0 C--O 1.241 0.636 0 O-C-N 124.935 1.397 . . . . 0.0 109.322 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.515 ' HG2' ' CZ ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -76.15 -30.9 58.32 Favored 'General case' 0 C--O 1.241 0.617 0 O-C-N 124.944 1.402 . . . . 0.0 109.257 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.62 -41.42 46.0 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 124.973 1.421 . . . . 0.0 109.338 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -66.94 -31.42 71.98 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.005 1.441 . . . . 0.0 109.26 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 7.3 t-20 -62.52 -49.17 76.38 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.982 1.426 . . . . 0.0 109.35 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' TYR . . . . . 0.515 ' CZ ' ' HG2' ' A' ' 12' ' ' LYS . 7.3 m-30 -61.66 -36.93 82.23 Favored 'General case' 0 C--O 1.241 0.628 0 O-C-N 125.048 1.468 . . . . 0.0 109.277 -179.794 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.36 -33.77 69.86 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.967 1.417 . . . . 0.0 109.288 -179.548 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.439 ' HB2' HD13 ' B' ' 18' ' ' LEU . 41.7 mt -76.73 -44.51 33.01 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 124.925 1.391 . . . . 0.0 109.251 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.14 -36.03 80.56 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.038 1.461 . . . . 0.0 109.26 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 17.9 m-20 -70.17 -26.8 64.08 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.987 1.429 . . . . 0.0 109.242 -179.891 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 -83.61 -37.51 22.79 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.034 1.459 . . . . 0.0 109.287 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 52.9 t -77.77 -37.53 23.98 Favored 'Isoleucine or valine' 0 C--O 1.24 0.579 0 O-C-N 124.988 1.43 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.74 -25.21 66.39 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.005 1.44 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.4 mtp180 -88.15 -28.87 20.96 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.004 1.44 . . . . 0.0 109.294 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.572 ' CD2' ' HB ' ' B' ' 29' ' ' VAL . 72.5 mt -82.71 -37.33 24.88 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.989 1.431 . . . . 0.0 109.267 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.55 ' HA ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.87 -23.5 60.98 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.977 1.423 . . . . 0.0 109.351 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -79.11 -10.01 59.71 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.018 1.449 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.472 HD22 HG13 ' B' ' 29' ' ' VAL . 0.2 OUTLIER -111.33 -36.11 5.66 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 124.974 1.421 . . . . 0.0 109.312 -179.956 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.477 ' C ' ' H ' ' A' ' 31' ' ' GLU . 7.2 t -109.71 -58.36 3.73 Favored 'Isoleucine or valine' 0 C--O 1.24 0.561 0 O-C-N 125.085 1.491 . . . . 0.0 109.307 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 30' ' ' GLY . . . . . 0.547 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -54.35 -7.56 0.91 Allowed Glycine 0 C--N 1.346 1.107 0 N-CA-C 109.321 -1.512 . . . . 0.0 109.321 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.477 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.0 OUTLIER -78.84 104.72 9.67 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.999 1.058 . . . . 0.0 109.329 179.947 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.616 ' H ' ' CD ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.404 0 O-C-N 124.991 1.432 . . . . 0.0 109.283 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 1' ' ' MET . . . . . 0.51 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 3.8 ttm . . . . . 0 C--O 1.239 0.538 0 CA-C-O 118.441 -0.79 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -53.0 -34.31 55.68 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.967 1.417 . . . . 0.0 109.334 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.99 -14.0 30.15 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.931 1.394 . . . . 0.0 109.332 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 4' ' ' ILE . . . . . 0.51 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.6 OUTLIER -74.03 -47.49 42.01 Favored 'Isoleucine or valine' 0 C--O 1.24 0.571 0 O-C-N 125.012 1.445 . . . . 0.0 109.298 179.98 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 5' ' ' LYS . . . . . 0.461 ' CE ' ' C ' ' B' ' 1' ' ' MET . 0.0 OUTLIER -58.13 -31.74 67.48 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.983 1.427 . . . . 0.0 109.289 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -86.66 -29.31 22.59 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 124.954 1.409 . . . . 0.0 109.309 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 14.9 tptm -55.27 -45.83 76.14 Favored 'General case' 0 C--O 1.239 0.521 0 O-C-N 124.961 1.413 . . . . 0.0 109.32 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 8' ' ' MET . . . . . 0.684 ' HE3' HD13 ' A' ' 4' ' ' ILE . 4.0 ptp -69.47 -22.79 63.6 Favored 'General case' 0 C--O 1.238 0.485 0 O-C-N 125.076 1.485 . . . . 0.0 109.377 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 31.3 mt-30 -81.42 -24.7 36.73 Favored 'General case' 0 C--O 1.241 0.636 0 O-C-N 125.039 1.462 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.19 -37.98 27.79 Favored 'General case' 0 C--O 1.239 0.503 0 O-C-N 125.019 1.449 . . . . 0.0 109.263 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 71.0 mt -77.45 -26.02 51.1 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 125.025 1.453 . . . . 0.0 109.353 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 12' ' ' LYS . . . . . 0.56 ' HG2' ' CD1' ' A' ' 11' ' ' LEU . 2.4 mmtp -77.51 -37.22 51.49 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 124.996 1.435 . . . . 0.0 109.272 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 13' ' ' LEU . . . . . 0.501 ' HA ' ' CD2' ' B' ' 16' ' ' TYR . 0.7 OUTLIER -70.17 -43.64 70.41 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.003 1.44 . . . . 0.0 109.274 -179.953 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.41 -34.57 78.03 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 124.963 1.415 . . . . 0.0 109.337 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.9 t30 -60.35 -49.56 77.1 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 125.054 1.472 . . . . 0.0 109.297 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 16' ' ' TYR . . . . . 0.501 ' CD2' ' HA ' ' B' ' 13' ' ' LEU . 2.7 m-85 -56.19 -43.32 78.34 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 125.001 1.438 . . . . 0.0 109.293 -179.785 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.08 -42.16 89.74 Favored 'General case' 0 C--O 1.241 0.643 0 O-C-N 125.031 1.457 . . . . 0.0 109.226 -179.51 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 18' ' ' LEU . . . . . 0.439 HD13 ' HB2' ' A' ' 18' ' ' LEU . 83.7 mt -66.05 -37.42 85.8 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.961 1.413 . . . . 0.0 109.339 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -68.21 -52.77 30.49 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.998 1.436 . . . . 0.0 109.27 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 12.6 m-20 -60.96 -32.88 72.41 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.016 1.447 . . . . 0.0 109.285 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 47.9 tt0 -77.5 -31.52 53.63 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.995 1.434 . . . . 0.0 109.23 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.1 t -79.12 -37.29 19.19 Favored 'Isoleucine or valine' 0 C--O 1.24 0.587 0 O-C-N 124.973 1.421 . . . . 0.0 109.318 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.95 -21.1 63.29 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.001 1.438 . . . . 0.0 109.326 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 36.8 mtt85 -90.35 -30.53 17.38 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.977 1.423 . . . . 0.0 109.292 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 25' ' ' LEU . . . . . 0.469 ' CB ' HD13 ' A' ' 25' ' ' LEU . 62.3 mt -82.24 -38.61 24.23 Favored 'General case' 0 C--O 1.241 0.607 0 O-C-N 124.925 1.39 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 26' ' ' LYS . . . . . 0.558 ' HA ' ' H ' ' B' ' 30' ' ' GLY . 1.9 mmpt? -59.28 -21.89 60.35 Favored 'General case' 0 C--O 1.241 0.637 0 O-C-N 124.976 1.423 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.43 -9.61 59.36 Favored 'General case' 0 C--O 1.239 0.522 0 O-C-N 124.952 1.407 . . . . 0.0 109.334 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 28' ' ' LEU . . . . . 0.459 HD22 HG13 ' A' ' 29' ' ' VAL . 0.2 OUTLIER -111.93 -36.34 5.43 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 125.03 1.456 . . . . 0.0 109.282 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 29' ' ' VAL . . . . . 0.572 ' HB ' ' CD2' ' A' ' 25' ' ' LEU . 6.5 t -109.37 -58.79 3.56 Favored 'Isoleucine or valine' 0 C--O 1.241 0.626 0 O-C-N 125.03 1.456 . . . . 0.0 109.378 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.558 ' H ' ' HA ' ' B' ' 26' ' ' LYS . . . -55.8 -5.11 0.81 Allowed Glycine 0 C--N 1.345 1.054 0 N-CA-C 109.307 -1.517 . . . . 0.0 109.307 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.515 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.2 OUTLIER -73.49 25.95 0.07 Allowed 'General case' 0 C--O 1.24 0.581 0 O-C-N 124.909 1.006 . . . . 0.0 109.35 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 32' ' ' ARG . . . . . 0.526 ' H ' ' C ' ' B' ' 30' ' ' GLY . 0.3 OUTLIER . . . . . 0 C--N 1.345 0.371 0 O-C-N 125.027 1.455 . . . . 0.0 109.281 -179.932 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.499 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 3.4 ttp . . . . . 0 C--O 1.239 0.546 0 CA-C-O 118.407 -0.806 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -52.01 -35.99 48.52 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 124.943 1.402 . . . . 0.0 109.342 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.21 -14.31 33.69 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 124.962 1.414 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.499 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 0.9 OUTLIER -77.33 -46.35 28.33 Favored 'Isoleucine or valine' 0 C--O 1.24 0.597 0 O-C-N 124.924 1.39 . . . . 0.0 109.284 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.15 -34.6 63.92 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 124.989 1.43 . . . . 0.0 109.239 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.476 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 11.0 mmmm -86.25 -31.15 21.82 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 124.979 1.425 . . . . 0.0 109.311 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.8 tppp? -52.88 -52.55 57.07 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.024 1.453 . . . . 0.0 109.223 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' MET . . . . . 0.488 ' O ' ' HB3' ' A' ' 12' ' ' LYS . 5.3 ptt? -67.54 -27.96 67.4 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.014 1.446 . . . . 0.0 109.385 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.476 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 19.5 mt-30 -75.66 -25.75 57.06 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.013 1.445 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.444 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.7 OUTLIER -81.12 -41.77 21.97 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 125.101 1.5 . . . . 0.0 109.279 -179.965 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 92.6 mt -78.27 -25.19 46.65 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.063 1.477 . . . . 0.0 109.299 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.52 ' HD3' ' CE2' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -76.1 -32.1 59.03 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 124.996 1.435 . . . . 0.0 109.302 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -76.79 -43.18 37.82 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.05 1.469 . . . . 0.0 109.313 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.39 -30.89 71.36 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.013 1.446 . . . . 0.0 109.324 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 8.1 t-20 -62.11 -49.84 74.31 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 125.021 1.451 . . . . 0.0 109.319 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' TYR . . . . . 0.52 ' CE2' ' HD3' ' A' ' 12' ' ' LYS . 9.1 m-30 -60.54 -37.12 80.19 Favored 'General case' 0 C--O 1.241 0.616 0 O-C-N 125.007 1.442 . . . . 0.0 109.232 -179.77 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.35 -34.03 70.11 Favored 'General case' 0 C--O 1.24 0.591 0 O-C-N 124.921 1.388 . . . . 0.0 109.331 -179.566 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.42 ' HB2' HD13 ' B' ' 18' ' ' LEU . 29.7 mt -77.15 -45.54 26.42 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 124.989 1.431 . . . . 0.0 109.33 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -63.85 -37.4 87.24 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.003 1.44 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 23.4 m-20 -68.79 -28.4 66.73 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.023 1.452 . . . . 0.0 109.226 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -83.4 -39.05 21.14 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 125.041 1.463 . . . . 0.0 109.286 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.407 ' CG2' HG23 ' B' ' 22' ' ' VAL . 40.9 t -76.43 -39.49 33.75 Favored 'Isoleucine or valine' 0 C--O 1.24 0.581 0 O-C-N 125.005 1.441 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.63 -23.17 66.13 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 124.958 1.411 . . . . 0.0 109.288 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 25.9 mtt-85 -89.95 -28.13 19.35 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 125.025 1.453 . . . . 0.0 109.255 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.403 HD13 ' HB3' ' B' ' 25' ' ' LEU . 71.2 mt -84.91 -36.74 21.27 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.96 1.413 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.556 ' HA ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.4 -27.16 64.02 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.996 1.435 . . . . 0.0 109.254 -179.944 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -79.57 -11.7 59.87 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.96 1.413 . . . . 0.0 109.317 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.555 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -107.53 -34.56 7.0 Favored 'General case' 0 C--O 1.241 0.633 0 O-C-N 125.025 1.453 . . . . 0.0 109.272 -179.955 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.54 HG13 ' CD2' ' B' ' 28' ' ' LEU . 6.2 t -110.22 -63.31 1.93 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 124.926 1.391 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 30' ' ' GLY . . . . . 0.405 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -53.25 -8.54 0.75 Allowed Glycine 0 CA--C 1.531 1.055 0 N-CA-C 109.24 -1.544 . . . . 0.0 109.24 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.498 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.3 tt0 -58.71 156.38 11.11 Favored 'General case' 0 C--O 1.238 0.482 0 O-C-N 125.022 1.072 . . . . 0.0 109.235 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.4 0 O-C-N 125.012 1.445 . . . . 0.0 109.344 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 1' ' ' MET . . . . . 0.591 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--O 1.24 0.559 0 CA-C-O 118.417 -0.801 . . . . 0.0 109.308 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 2' ' ' ASP . . . . . 0.456 ' HA ' ' CD ' ' B' ' 5' ' ' LYS . 0.4 OUTLIER -46.88 -26.7 1.04 Allowed 'General case' 0 C--O 1.239 0.537 0 O-C-N 125.002 1.439 . . . . 0.0 109.309 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -102.27 -19.95 14.84 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 124.969 1.418 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 4' ' ' ILE . . . . . 0.591 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.8 OUTLIER -73.46 -43.13 56.15 Favored 'Isoleucine or valine' 0 C--O 1.24 0.557 0 O-C-N 125.011 1.444 . . . . 0.0 109.321 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 5' ' ' LYS . . . . . 0.456 ' CD ' ' HA ' ' B' ' 2' ' ' ASP . 0.0 OUTLIER -60.62 -31.79 70.95 Favored 'General case' 0 C--O 1.241 0.612 0 O-C-N 125.03 1.456 . . . . 0.0 109.279 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 6' ' ' LYS . . . . . 0.414 ' O ' ' CG ' ' B' ' 10' ' ' MET . 22.4 mttt -89.69 -27.04 20.37 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.031 1.457 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 7.7 tptt -55.21 -50.92 68.17 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 124.956 1.41 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 8' ' ' MET . . . . . 0.428 ' O ' ' HB3' ' B' ' 12' ' ' LYS . 0.0 OUTLIER -64.51 -26.08 68.27 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.074 1.484 . . . . 0.0 109.224 -179.883 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 58.6 mt-30 -80.14 -23.55 41.05 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 125.027 1.454 . . . . 0.0 109.266 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 10' ' ' MET . . . . . 0.414 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.4 OUTLIER -81.0 -41.88 22.04 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.965 1.416 . . . . 0.0 109.294 -179.976 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 5.7 mt -78.3 -24.63 46.61 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 125.016 1.447 . . . . 0.0 109.302 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 12' ' ' LYS . . . . . 0.539 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.1 OUTLIER -75.79 -33.21 60.13 Favored 'General case' 0 C--O 1.241 0.62 0 O-C-N 124.98 1.425 . . . . 0.0 109.245 -179.952 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 13' ' ' LEU . . . . . 0.428 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.1 OUTLIER -76.05 -44.22 40.12 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 124.998 1.436 . . . . 0.0 109.336 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -63.7 -33.13 74.96 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.019 1.449 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 4.8 t-20 -60.99 -49.9 75.58 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.94 1.4 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 16' ' ' TYR . . . . . 0.539 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 8.3 m-30 -59.94 -37.14 78.66 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.008 1.442 . . . . 0.0 109.328 -179.85 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.59 -39.99 70.19 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.947 1.405 . . . . 0.0 109.327 -179.598 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 18' ' ' LEU . . . . . 0.42 HD13 ' HB2' ' A' ' 18' ' ' LEU . 77.8 mt -67.67 -38.37 83.67 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 125.024 1.452 . . . . 0.0 109.26 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 2.7 tm-20 -66.12 -53.08 42.35 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.06 1.475 . . . . 0.0 109.334 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 25.9 m-20 -61.66 -29.87 70.35 Favored 'General case' 0 C--O 1.239 0.505 0 O-C-N 125.015 1.447 . . . . 0.0 109.343 179.926 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 37.3 tt0 -80.0 -32.41 39.7 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.029 1.456 . . . . 0.0 109.232 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 22' ' ' VAL . . . . . 0.407 HG23 ' CG2' ' A' ' 22' ' ' VAL . 2.0 t -77.54 -38.7 26.42 Favored 'Isoleucine or valine' 0 C--O 1.24 0.58 0 O-C-N 125.014 1.446 . . . . 0.0 109.278 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.25 -21.37 63.92 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.965 1.416 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 -89.6 -26.85 20.57 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 125.026 1.454 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 25' ' ' LEU . . . . . 0.495 HD11 ' CD ' ' A' ' 26' ' ' LYS . 39.7 mt -85.46 -39.33 17.63 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.957 1.411 . . . . 0.0 109.27 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 2.5 mmpt? -62.02 -26.61 68.34 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 124.984 1.428 . . . . 0.0 109.299 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 1.5 ttmm -80.52 -11.05 59.72 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.918 1.386 . . . . 0.0 109.333 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 28' ' ' LEU . . . . . 0.54 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -107.28 -34.29 7.15 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.996 1.435 . . . . 0.0 109.279 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 29' ' ' VAL . . . . . 0.555 HG13 ' CD2' ' A' ' 28' ' ' LEU . 7.7 t -109.82 -64.3 1.71 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.573 0 O-C-N 124.978 1.424 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -53.51 -8.54 0.85 Allowed Glycine 0 C--N 1.346 1.101 0 N-CA-C 109.324 -1.51 . . . . 0.0 109.324 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.486 ' H ' ' C ' ' B' ' 29' ' ' VAL . 1.1 tt0 -59.32 95.61 0.03 OUTLIER 'General case' 0 C--O 1.241 0.608 0 O-C-N 124.974 1.044 . . . . 0.0 109.353 179.924 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 32' ' ' ARG . . . . . 0.487 ' HE ' ' N ' ' B' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.344 0.359 0 O-C-N 124.962 1.414 . . . . 0.0 109.256 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.539 ' HE2' ' CG ' ' A' ' 5' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--O 1.239 0.523 0 CA-C-O 118.399 -0.81 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -51.95 -40.06 60.23 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.078 1.486 . . . . 0.0 109.291 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -86.14 -15.58 40.62 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.989 1.43 . . . . 0.0 109.304 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.551 ' CG2' HG22 ' B' ' 4' ' ' ILE . 1.0 OUTLIER -77.56 -45.73 28.47 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 125.029 1.456 . . . . 0.0 109.268 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.539 ' CG ' ' HE2' ' A' ' 1' ' ' MET . 0.2 OUTLIER -52.75 -35.54 56.33 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.011 1.445 . . . . 0.0 109.263 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.507 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 2.6 mtpp -84.93 -31.86 23.4 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.03 1.456 . . . . 0.0 109.296 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -51.58 -50.16 60.68 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.983 1.427 . . . . 0.0 109.346 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' MET . . . . . 0.495 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 6.1 ptt? -70.21 -26.33 63.82 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.99 1.431 . . . . 0.0 109.287 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.507 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 13.0 mt-30 -75.46 -27.22 58.8 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.98 1.425 . . . . 0.0 109.313 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.417 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.2 OUTLIER -81.77 -41.68 20.82 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.035 1.459 . . . . 0.0 109.241 -179.94 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.422 ' CD1' ' HB2' ' B' ' 12' ' ' LYS . 86.0 mt -77.62 -25.61 49.92 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 124.963 1.415 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.549 ' HD3' ' CE2' ' A' ' 16' ' ' TYR . 5.3 tmmm? -76.94 -32.31 57.25 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.993 1.433 . . . . 0.0 109.307 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -80.1 -43.84 21.03 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.977 1.423 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -62.36 -31.87 72.58 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.952 1.407 . . . . 0.0 109.292 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 7.1 t-20 -63.32 -50.83 68.49 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 125.061 1.475 . . . . 0.0 109.37 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' TYR . . . . . 0.549 ' CE2' ' HD3' ' A' ' 12' ' ' LYS . 4.4 m-30 -62.01 -37.66 85.7 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.97 1.419 . . . . 0.0 109.289 -179.822 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -67.59 -33.23 74.59 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.06 1.475 . . . . 0.0 109.264 -179.513 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.411 ' HB2' HD13 ' B' ' 18' ' ' LEU . 22.3 mt -76.63 -45.98 27.81 Favored 'General case' 0 C--O 1.241 0.619 0 O-C-N 124.956 1.41 . . . . 0.0 109.289 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' GLU . . . . . 0.416 ' O ' ' HB2' ' A' ' 23' ' ' ALA . 0.2 OUTLIER -68.93 -31.81 70.96 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.953 1.408 . . . . 0.0 109.271 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 32.0 m-20 -71.03 -33.3 70.19 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.99 1.431 . . . . 0.0 109.292 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.411 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 3.6 tt0 -81.92 -44.45 16.76 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.981 1.426 . . . . 0.0 109.341 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.426 ' O ' ' HB2' ' A' ' 26' ' ' LYS . 6.2 t -65.52 -32.63 59.04 Favored 'Isoleucine or valine' 0 C--O 1.239 0.531 0 O-C-N 124.986 1.429 . . . . 0.0 109.335 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 23' ' ' ALA . . . . . 0.416 ' HB2' ' O ' ' A' ' 19' ' ' GLU . . . -58.69 -20.43 48.47 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 125.063 1.477 . . . . 0.0 109.311 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 1.7 mtp180 -91.64 -40.54 11.25 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.0 1.437 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.468 ' O ' ' N ' ' A' ' 29' ' ' VAL . 6.7 mp -73.1 -39.27 65.95 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 125.055 1.472 . . . . 0.0 109.284 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.639 ' HA ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.54 -29.92 66.7 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.998 1.436 . . . . 0.0 109.284 -179.954 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.19 -13.77 56.62 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.96 1.412 . . . . 0.0 109.213 -179.921 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.548 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.4 OUTLIER -103.92 -30.88 10.04 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 124.962 1.414 . . . . 0.0 109.31 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.534 HG13 ' CD2' ' B' ' 28' ' ' LEU . 8.4 t -112.07 -58.82 3.45 Favored 'Isoleucine or valine' 0 C--O 1.239 0.516 0 O-C-N 124.965 1.416 . . . . 0.0 109.236 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -62.8 1.16 1.84 Allowed Glycine 0 C--N 1.345 1.058 0 N-CA-C 109.29 -1.524 . . . . 0.0 109.29 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.498 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.4 pt-20 -43.67 146.69 0.51 Allowed 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.979 1.046 . . . . 0.0 109.265 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.412 HH11 ' HD2' ' A' ' 32' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.346 0.431 0 O-C-N 125.092 1.495 . . . . 0.0 109.349 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 1' ' ' MET . . . . . 0.511 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.556 0 CA-C-O 118.425 -0.798 . . . . 0.0 109.289 . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -50.86 -36.04 35.75 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.029 1.456 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.96 -16.84 29.07 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.985 1.428 . . . . 0.0 109.266 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 4' ' ' ILE . . . . . 0.551 HG22 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -74.99 -46.88 38.93 Favored 'Isoleucine or valine' 0 C--O 1.239 0.538 0 O-C-N 124.98 1.425 . . . . 0.0 109.305 179.965 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 5' ' ' LYS . . . . . 0.402 ' HG2' ' O ' ' B' ' 1' ' ' MET . 0.0 OUTLIER -54.6 -33.79 60.96 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 125.049 1.468 . . . . 0.0 109.327 -179.96 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 6' ' ' LYS . . . . . 0.42 ' O ' ' CG ' ' B' ' 10' ' ' MET . 2.4 mttp -88.54 -27.58 21.33 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 125.004 1.44 . . . . 0.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.1 -49.78 70.86 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.083 1.489 . . . . 0.0 109.332 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 8' ' ' MET . . . . . 0.451 ' O ' ' CB ' ' B' ' 12' ' ' LYS . 16.3 ptm -66.91 -25.37 66.34 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.089 1.493 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 40.0 mt-30 -78.7 -24.06 45.2 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.09 1.494 . . . . 0.0 109.331 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 10' ' ' MET . . . . . 0.42 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 1.1 mtt -81.99 -42.63 19.1 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.976 1.422 . . . . 0.0 109.311 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 48.0 mt -77.62 -26.33 50.48 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.998 1.436 . . . . 0.0 109.288 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 12' ' ' LYS . . . . . 0.54 ' HG3' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -76.49 -33.53 58.65 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.968 1.418 . . . . 0.0 109.269 -179.966 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 13' ' ' LEU . . . . . 0.44 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -73.47 -45.36 54.64 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.926 1.391 . . . . 0.0 109.308 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -62.72 -33.69 75.63 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.974 1.421 . . . . 0.0 109.314 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -63.41 -47.75 80.69 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.98 1.425 . . . . 0.0 109.316 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 16' ' ' TYR . . . . . 0.54 ' CZ ' ' HG3' ' B' ' 12' ' ' LYS . 17.9 m-85 -57.84 -39.26 77.26 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.008 1.442 . . . . 0.0 109.256 -179.784 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -72.23 -41.4 66.89 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 124.979 1.424 . . . . 0.0 109.331 -179.533 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 18' ' ' LEU . . . . . 0.411 HD13 ' HB2' ' A' ' 18' ' ' LEU . 70.6 mt -64.49 -37.95 89.32 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 124.966 1.416 . . . . 0.0 109.251 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -66.3 -51.52 56.54 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.941 1.4 . . . . 0.0 109.325 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 17.1 m-20 -62.09 -31.57 72.02 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.021 1.451 . . . . 0.0 109.308 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 20.2 tt0 -78.6 -32.78 47.73 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.994 1.434 . . . . 0.0 109.289 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.4 t -78.59 -37.26 20.8 Favored 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 124.996 1.435 . . . . 0.0 109.298 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.18 -15.5 63.61 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 124.99 1.431 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? -99.02 -33.56 10.77 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.009 1.443 . . . . 0.0 109.32 179.917 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 25' ' ' LEU . . . . . 0.497 HD11 ' CD ' ' A' ' 26' ' ' LYS . 50.4 mt -78.3 -39.64 39.21 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.975 1.422 . . . . 0.0 109.338 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 3.2 tppt? -65.6 -21.92 66.63 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.997 1.436 . . . . 0.0 109.314 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 27' ' ' LYS . . . . . 0.447 ' O ' ' CB ' ' B' ' 31' ' ' GLU . 0.1 OUTLIER -86.44 -9.35 56.45 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.964 1.415 . . . . 0.0 109.285 -179.945 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 28' ' ' LEU . . . . . 0.534 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -105.95 -36.59 6.93 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.008 1.443 . . . . 0.0 109.32 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 29' ' ' VAL . . . . . 0.548 HG13 ' CD2' ' A' ' 28' ' ' LEU . 6.0 t -105.33 -68.63 0.94 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.596 0 O-C-N 124.974 1.421 . . . . 0.0 109.278 -179.941 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -56.35 -9.64 3.43 Favored Glycine 0 C--N 1.346 1.1 0 N-CA-C 109.366 -1.494 . . . . 0.0 109.366 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.493 ' HG3' HH21 ' B' ' 32' ' ' ARG . 0.2 OUTLIER -68.8 116.5 9.37 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 124.973 1.043 . . . . 0.0 109.333 179.949 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 32' ' ' ARG . . . . . 0.493 HH21 ' HG3' ' B' ' 31' ' ' GLU . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.393 0 O-C-N 124.981 1.426 . . . . 0.0 109.357 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.459 ' O ' ' CE ' ' A' ' 5' ' ' LYS . 6.6 ttm . . . . . 0 C--O 1.24 0.556 0 CA-C-O 118.398 -0.81 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -54.56 -32.07 57.74 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.042 1.464 . . . . 0.0 109.257 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -93.17 -13.61 28.19 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.966 1.416 . . . . 0.0 109.297 -179.936 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.528 ' CG2' HG22 ' B' ' 4' ' ' ILE . 0.5 OUTLIER -72.96 -47.7 47.45 Favored 'Isoleucine or valine' 0 C--O 1.24 0.573 0 O-C-N 125.049 1.468 . . . . 0.0 109.304 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.459 ' CE ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -58.67 -32.12 68.81 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.956 1.41 . . . . 0.0 109.312 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.473 ' O ' ' CG ' ' A' ' 10' ' ' MET . 0.0 OUTLIER -86.8 -32.1 20.51 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.975 1.422 . . . . 0.0 109.291 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -50.18 -44.81 53.0 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.023 1.452 . . . . 0.0 109.276 -179.933 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' MET . . . . . 0.507 ' HE3' HG23 ' B' ' 4' ' ' ILE . 15.5 ptp -74.07 -20.96 60.12 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.984 1.427 . . . . 0.0 109.315 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.406 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 20.4 mt-30 -77.29 -29.66 53.86 Favored 'General case' 0 C--O 1.239 0.518 0 O-C-N 125.012 1.445 . . . . 0.0 109.293 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.473 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -80.44 -35.45 34.97 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.988 1.43 . . . . 0.0 109.35 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 26.4 mt -76.39 -27.84 56.51 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.022 1.452 . . . . 0.0 109.254 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.606 ' HE2' ' HZ3' ' B' ' 7' ' ' LYS . 3.9 mttt -77.15 -35.79 55.78 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.987 1.429 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.415 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -70.33 -41.73 72.85 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 124.918 1.386 . . . . 0.0 109.303 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -68.81 -30.31 68.84 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.041 1.463 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.3 t-20 -62.55 -49.86 73.64 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.993 1.433 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -63.78 -38.0 89.47 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.998 1.436 . . . . 0.0 109.34 -179.849 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -66.45 -33.65 76.19 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.049 1.468 . . . . 0.0 109.337 -179.564 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 21.1 mt -77.14 -49.62 14.81 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.987 1.429 . . . . 0.0 109.245 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -65.74 -26.39 67.71 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.04 1.462 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 28.7 m-20 -73.63 -30.1 62.76 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.953 1.408 . . . . 0.0 109.342 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.412 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 4.0 tt0 -84.8 -46.41 11.4 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 125.001 1.438 . . . . 0.0 109.282 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.538 ' CG2' ' CG2' ' B' ' 22' ' ' VAL . 56.8 t -62.42 -30.61 49.45 Favored 'Isoleucine or valine' 0 C--O 1.239 0.541 0 O-C-N 124.963 1.414 . . . . 0.0 109.33 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.8 -19.44 65.74 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.96 1.413 . . . . 0.0 109.374 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 4.5 mtt-85 -92.39 -41.62 10.23 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.043 1.464 . . . . 0.0 109.294 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.471 HD21 ' HG2' ' B' ' 26' ' ' LYS . 7.0 mp -72.19 -41.1 67.36 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.085 1.491 . . . . 0.0 109.24 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.527 ' HG3' ' CG1' ' A' ' 22' ' ' VAL . 19.2 mtpt -58.76 -33.18 69.99 Favored 'General case' 0 C--O 1.239 0.528 0 O-C-N 125.011 1.444 . . . . 0.0 109.315 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.7 -11.64 58.77 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.033 1.458 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -110.21 -32.94 6.81 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.968 1.418 . . . . 0.0 109.345 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.602 ' CG2' ' CG2' ' B' ' 29' ' ' VAL . 4.3 t -105.0 -67.35 1.1 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.581 0 O-C-N 125.057 1.473 . . . . 0.0 109.296 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 30' ' ' GLY . . . . . 0.425 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -51.97 -11.87 1.09 Allowed Glycine 0 C--N 1.346 1.09 0 N-CA-C 109.317 -1.513 . . . . 0.0 109.317 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.438 ' N ' ' C ' ' A' ' 29' ' ' VAL . 0.8 OUTLIER -54.97 96.26 0.02 OUTLIER 'General case' 0 C--O 1.24 0.591 0 O-C-N 124.998 1.058 . . . . 0.0 109.256 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.385 0 O-C-N 124.889 1.368 . . . . 0.0 109.299 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 1' ' ' MET . . . . . 0.452 ' O ' ' CD ' ' B' ' 5' ' ' LYS . 4.3 ttm . . . . . 0 C--O 1.239 0.541 0 CA-C-O 118.36 -0.829 . . . . 0.0 109.358 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 55.5 m-20 -52.98 -40.83 64.05 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.045 1.466 . . . . 0.0 109.311 179.937 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -82.97 -18.08 41.22 Favored 'General case' 0 C--O 1.239 0.518 0 O-C-N 124.986 1.429 . . . . 0.0 109.3 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 4' ' ' ILE . . . . . 0.528 HG22 ' CG2' ' A' ' 4' ' ' ILE . 1.0 OUTLIER -73.1 -46.81 49.89 Favored 'Isoleucine or valine' 0 C--O 1.239 0.547 0 O-C-N 124.949 1.406 . . . . 0.0 109.295 180.0 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 5' ' ' LYS . . . . . 0.452 ' CD ' ' O ' ' B' ' 1' ' ' MET . 0.1 OUTLIER -53.47 -34.35 57.63 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.054 1.472 . . . . 0.0 109.318 -179.955 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 14.4 mttt -90.61 -26.37 19.69 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.975 1.422 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 7' ' ' LYS . . . . . 0.606 ' HZ3' ' HE2' ' A' ' 12' ' ' LYS . 17.5 tptp -56.49 -49.77 73.72 Favored 'General case' 0 C--O 1.239 0.511 0 O-C-N 124.989 1.43 . . . . 0.0 109.292 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 8' ' ' MET . . . . . 0.403 ' O ' ' HB3' ' B' ' 12' ' ' LYS . 3.8 ptt? -66.33 -24.62 66.55 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.005 1.441 . . . . 0.0 109.305 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 33.0 mt-30 -78.1 -24.45 47.54 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.083 1.489 . . . . 0.0 109.261 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -81.05 -40.41 24.23 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.994 1.434 . . . . 0.0 109.352 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.5 ' CD1' ' HG3' ' A' ' 12' ' ' LYS . 62.6 mt -77.14 -25.34 51.93 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.939 1.399 . . . . 0.0 109.386 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 12' ' ' LYS . . . . . 0.558 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -77.69 -33.37 53.22 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 125.072 1.483 . . . . 0.0 109.316 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 13' ' ' LEU . . . . . 0.442 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.1 OUTLIER -74.24 -43.9 55.17 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.019 1.449 . . . . 0.0 109.348 179.909 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -61.64 -33.73 74.45 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 124.988 1.43 . . . . 0.0 109.293 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -63.74 -49.02 74.68 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.893 1.37 . . . . 0.0 109.262 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 16' ' ' TYR . . . . . 0.558 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 11.1 m-30 -59.17 -37.65 77.86 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.036 1.46 . . . . 0.0 109.289 -179.762 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -71.1 -39.44 72.1 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.025 1.453 . . . . 0.0 109.31 -179.54 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 71.9 mt -68.53 -38.93 81.28 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 125.081 1.488 . . . . 0.0 109.307 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.62 -50.9 55.78 Favored 'General case' 0 C--O 1.241 0.623 0 O-C-N 124.998 1.436 . . . . 0.0 109.287 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 26.0 m-20 -63.06 -30.82 71.9 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.005 1.44 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 62.8 tt0 -80.19 -31.84 38.7 Favored 'General case' 0 C--O 1.238 0.482 0 O-C-N 125.068 1.48 . . . . 0.0 109.287 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 22' ' ' VAL . . . . . 0.538 ' CG2' ' CG2' ' A' ' 22' ' ' VAL . 2.1 t -77.63 -38.4 25.65 Favored 'Isoleucine or valine' 0 C--O 1.24 0.588 0 O-C-N 125.058 1.474 . . . . 0.0 109.319 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -70.04 -20.75 63.24 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.968 1.418 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 2.1 mtt-85 -90.88 -27.56 18.71 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.012 1.445 . . . . 0.0 109.335 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 25' ' ' LEU . . . . . 0.458 ' CD1' HG13 ' A' ' 22' ' ' VAL . 37.8 mt -85.88 -37.25 19.33 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.029 1.456 . . . . 0.0 109.279 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 26' ' ' LYS . . . . . 0.471 ' HG2' HD21 ' A' ' 25' ' ' LEU . 2.5 mtpt -64.88 -25.61 67.97 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 125.035 1.459 . . . . 0.0 109.271 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 2.6 ttpt -78.96 -11.35 60.0 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.985 1.428 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 28' ' ' LEU . . . . . 0.494 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -108.74 -33.8 6.88 Favored 'General case' 0 C--O 1.239 0.501 0 O-C-N 124.938 1.399 . . . . 0.0 109.299 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 29' ' ' VAL . . . . . 0.602 ' CG2' ' CG2' ' A' ' 29' ' ' VAL . 3.5 t -107.53 -65.47 1.45 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.502 0 O-C-N 125.012 1.445 . . . . 0.0 109.268 -179.927 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -53.37 -9.67 1.09 Allowed Glycine 0 C--N 1.346 1.089 0 N-CA-C 109.295 -1.522 . . . . 0.0 109.295 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.457 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.7 OUTLIER -59.93 121.57 12.13 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.978 1.046 . . . . 0.0 109.273 179.991 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 3.0 mmm-85 . . . . . 0 C--N 1.346 0.426 0 O-C-N 124.949 1.406 . . . . 0.0 109.305 179.965 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.53 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.3 OUTLIER . . . . . 0 C--O 1.24 0.555 0 CA-C-O 118.425 -0.798 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -50.39 -35.57 28.83 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.995 1.434 . . . . 0.0 109.248 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.09 -15.24 29.8 Favored 'General case' 0 C--O 1.241 0.641 0 O-C-N 125.006 1.441 . . . . 0.0 109.258 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.53 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 0.9 OUTLIER -77.29 -46.33 28.47 Favored 'Isoleucine or valine' 0 C--O 1.24 0.574 0 O-C-N 124.966 1.416 . . . . 0.0 109.343 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.64 -34.58 62.37 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.962 1.414 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.488 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 2.7 mttp -87.04 -31.15 20.68 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 125.003 1.44 . . . . 0.0 109.305 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 4.9 tptt -51.72 -48.87 63.41 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.99 1.432 . . . . 0.0 109.301 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 4.6 ptm -71.21 -24.6 62.24 Favored 'General case' 0 C--O 1.241 0.637 0 O-C-N 125.047 1.467 . . . . 0.0 109.306 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.488 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 21.6 mt-30 -74.04 -27.66 61.04 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.008 1.443 . . . . 0.0 109.296 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -79.26 -37.76 37.13 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 125.007 1.442 . . . . 0.0 109.251 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.43 HD13 ' CA ' ' B' ' 12' ' ' LYS . 44.5 mt -77.56 -27.03 51.39 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.081 1.488 . . . . 0.0 109.334 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.536 ' HG2' ' CD1' ' B' ' 11' ' ' LEU . 0.4 OUTLIER -76.07 -32.92 59.51 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 124.994 1.434 . . . . 0.0 109.272 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.416 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -72.01 -41.36 67.67 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 124.99 1.431 . . . . 0.0 109.338 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.39 -29.95 66.72 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.948 1.405 . . . . 0.0 109.295 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -64.06 -49.49 72.14 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.966 1.416 . . . . 0.0 109.285 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.3 m-85 -60.67 -36.33 78.46 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.962 1.414 . . . . 0.0 109.262 -179.752 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.94 -33.74 68.46 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.038 1.461 . . . . 0.0 109.269 -179.536 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.419 ' HB2' HD13 ' B' ' 18' ' ' LEU . 31.8 mt -77.01 -42.71 37.5 Favored 'General case' 0 C--O 1.241 0.621 0 O-C-N 124.988 1.43 . . . . 0.0 109.228 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.76 -37.32 87.2 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.075 1.484 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 21.3 m-20 -66.87 -28.42 68.32 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.047 1.467 . . . . 0.0 109.344 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -84.09 -37.51 21.93 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.998 1.436 . . . . 0.0 109.325 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 41.3 t -76.55 -40.18 33.55 Favored 'Isoleucine or valine' 0 C--O 1.239 0.534 0 O-C-N 125.039 1.462 . . . . 0.0 109.25 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.71 -20.24 65.93 Favored 'General case' 0 C--O 1.239 0.524 0 O-C-N 125.004 1.44 . . . . 0.0 109.283 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 6.0 mtt180 -93.2 -29.66 15.6 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.034 1.459 . . . . 0.0 109.277 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 68.2 mt -83.25 -37.0 24.11 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 124.986 1.429 . . . . 0.0 109.311 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.582 ' HA ' ' CE ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -57.58 -26.74 61.91 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.056 1.473 . . . . 0.0 109.31 179.958 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.06 -14.08 58.81 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 125.062 1.476 . . . . 0.0 109.256 -179.919 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.573 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -103.54 -35.47 8.3 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 125.064 1.478 . . . . 0.0 109.31 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.556 HG13 ' CD2' ' B' ' 28' ' ' LEU . 9.5 t -108.87 -62.98 1.98 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.573 0 O-C-N 125.045 1.465 . . . . 0.0 109.336 179.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -57.7 -2.71 0.85 Allowed Glycine 0 C--N 1.345 1.076 0 N-CA-C 109.242 -1.543 . . . . 0.0 109.242 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.522 ' H ' ' C ' ' A' ' 29' ' ' VAL . 6.5 pt-20 -42.66 137.83 2.08 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 125.021 1.071 . . . . 0.0 109.325 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 32' ' ' ARG . . . . . 0.5 ' CD ' ' H ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.374 0 O-C-N 124.979 1.424 . . . . 0.0 109.332 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 1' ' ' MET . . . . . 0.477 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.565 0 CA-C-O 118.375 -0.821 . . . . 0.0 109.338 . . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 66.2 m-20 -52.09 -42.42 63.22 Favored 'General case' 0 C--O 1.239 0.527 0 O-C-N 125.01 1.444 . . . . 0.0 109.323 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -83.21 -16.81 45.05 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.007 1.442 . . . . 0.0 109.284 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 4' ' ' ILE . . . . . 0.504 HG22 ' CG2' ' A' ' 4' ' ' ILE . 1.0 OUTLIER -75.83 -46.02 36.42 Favored 'Isoleucine or valine' 0 C--O 1.241 0.61 0 O-C-N 125.004 1.44 . . . . 0.0 109.219 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 5' ' ' LYS . . . . . 0.419 ' CD ' ' O ' ' B' ' 1' ' ' MET . 0.2 OUTLIER -53.52 -34.7 59.11 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.067 1.48 . . . . 0.0 109.219 -179.908 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 2.2 mtmm -88.91 -25.72 21.95 Favored 'General case' 0 C--O 1.239 0.514 0 O-C-N 125.015 1.447 . . . . 0.0 109.267 -179.889 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 11.2 tptm -56.85 -52.18 66.12 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.981 1.426 . . . . 0.0 109.249 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 13.4 ptm -64.52 -24.19 67.53 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.009 1.443 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 33.6 mt-30 -79.13 -24.04 43.61 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.039 1.462 . . . . 0.0 109.242 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.87 -39.18 26.87 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.968 1.418 . . . . 0.0 109.319 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.536 ' CD1' ' HG2' ' A' ' 12' ' ' LYS . 44.6 mt -77.66 -26.26 50.22 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.985 1.428 . . . . 0.0 109.241 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 12' ' ' LYS . . . . . 0.572 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -79.33 -33.17 43.32 Favored 'General case' 0 C--O 1.238 0.499 0 O-C-N 124.975 1.422 . . . . 0.0 109.262 -179.928 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 13' ' ' LEU . . . . . 0.446 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.1 OUTLIER -74.62 -44.04 52.5 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 125.0 1.437 . . . . 0.0 109.302 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -62.48 -34.02 76.01 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.035 1.459 . . . . 0.0 109.31 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.6 t30 -62.08 -49.32 76.43 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 125.042 1.463 . . . . 0.0 109.36 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 16' ' ' TYR . . . . . 0.572 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 11.5 m-85 -59.59 -39.65 84.84 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.065 1.478 . . . . 0.0 109.326 -179.783 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.96 -40.78 83.13 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.949 1.406 . . . . 0.0 109.297 -179.529 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 18' ' ' LEU . . . . . 0.419 HD13 ' HB2' ' A' ' 18' ' ' LEU . 81.9 mt -67.26 -38.55 85.31 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.921 1.388 . . . . 0.0 109.257 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -66.18 -52.05 51.88 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.987 1.429 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 11.9 m-20 -61.87 -32.35 72.71 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.021 1.451 . . . . 0.0 109.308 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -78.2 -31.27 49.36 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.07 1.481 . . . . 0.0 109.291 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.0 t -78.55 -36.92 20.53 Favored 'Isoleucine or valine' 0 C--O 1.239 0.521 0 O-C-N 125.007 1.442 . . . . 0.0 109.277 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.25 -20.29 64.79 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.914 1.384 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 52.5 mtt180 -91.43 -30.9 16.23 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 125.001 1.438 . . . . 0.0 109.28 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 25' ' ' LEU . . . . . 0.46 HD11 ' HZ2' ' A' ' 26' ' ' LYS . 49.2 mt -80.99 -39.85 25.25 Favored 'General case' 0 C--O 1.239 0.528 0 O-C-N 124.992 1.432 . . . . 0.0 109.264 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 3.5 mmpt? -61.66 -27.99 69.07 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.043 1.465 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 1.7 ttmt -79.76 -14.47 58.69 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 124.994 1.434 . . . . 0.0 109.328 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 28' ' ' LEU . . . . . 0.556 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -102.76 -34.64 8.95 Favored 'General case' 0 C--O 1.239 0.508 0 O-C-N 125.067 1.479 . . . . 0.0 109.293 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 29' ' ' VAL . . . . . 0.573 HG13 ' CD2' ' A' ' 28' ' ' LEU . 10.9 t -109.69 -62.97 2.0 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.536 0 O-C-N 125.067 1.479 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -55.55 -5.69 0.88 Allowed Glycine 0 C--N 1.345 1.044 0 N-CA-C 109.338 -1.505 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.499 ' H ' ' C ' ' B' ' 29' ' ' VAL . 1.1 tm-20 -43.45 157.36 0.04 OUTLIER 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.998 1.058 . . . . 0.0 109.282 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.396 0 O-C-N 125.009 1.443 . . . . 0.0 109.295 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.531 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.7 OUTLIER . . . . . 0 C--O 1.239 0.52 0 CA-C-O 118.414 -0.803 . . . . 0.0 109.325 . . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -52.83 -61.0 2.57 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.041 1.463 . . . . 0.0 109.33 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -68.45 -15.36 63.52 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.994 1.434 . . . . 0.0 109.266 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.531 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -75.31 -47.34 35.59 Favored 'Isoleucine or valine' 0 C--O 1.24 0.592 0 O-C-N 124.917 1.386 . . . . 0.0 109.295 -180.0 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.499 ' CD ' ' O ' ' A' ' 1' ' ' MET . 0.4 OUTLIER -53.11 -34.95 58.93 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.975 1.422 . . . . 0.0 109.296 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.519 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 12.0 mtpt -88.48 -32.11 18.41 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.058 1.474 . . . . 0.0 109.323 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 14.5 tptm -50.78 -47.98 59.54 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.021 1.451 . . . . 0.0 109.323 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 9.8 ptm -72.13 -23.61 61.33 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.963 1.415 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.519 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 15.4 mt-30 -75.84 -29.02 58.47 Favored 'General case' 0 C--O 1.241 0.611 0 O-C-N 124.961 1.413 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.409 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.1 OUTLIER -79.21 -37.7 37.52 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.99 1.431 . . . . 0.0 109.325 179.951 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.521 ' CD1' ' HG2' ' B' ' 12' ' ' LYS . 17.0 mt -77.28 -27.79 53.23 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.998 1.436 . . . . 0.0 109.357 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.497 ' CG ' ' OH ' ' A' ' 16' ' ' TYR . 0.5 OUTLIER -78.67 -33.11 47.32 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.997 1.436 . . . . 0.0 109.346 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 13' ' ' LEU . . . . . 0.409 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -75.52 -43.17 50.27 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.988 1.43 . . . . 0.0 109.256 179.992 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.64 -32.25 73.83 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.957 1.411 . . . . 0.0 109.326 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -62.06 -50.3 72.52 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 124.988 1.43 . . . . 0.0 109.262 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' TYR . . . . . 0.497 ' OH ' ' CG ' ' A' ' 12' ' ' LYS . 7.2 m-85 -61.31 -38.65 87.62 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.035 1.459 . . . . 0.0 109.371 -179.802 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.88 -32.55 73.88 Favored 'General case' 0 C--O 1.239 0.521 0 O-C-N 124.972 1.42 . . . . 0.0 109.364 -179.598 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 20.9 mt -76.61 -50.15 14.52 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.02 1.45 . . . . 0.0 109.306 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.72 -24.43 66.97 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.884 1.365 . . . . 0.0 109.247 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 29.3 m-20 -75.53 -29.23 59.39 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.943 1.402 . . . . 0.0 109.341 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.42 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 0.1 OUTLIER -83.25 -46.34 12.78 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.981 1.426 . . . . 0.0 109.261 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.5 ' CG1' ' HD2' ' A' ' 26' ' ' LYS . 82.2 t -61.4 -31.88 51.69 Favored 'Isoleucine or valine' 0 C--O 1.24 0.601 0 O-C-N 125.004 1.44 . . . . 0.0 109.338 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -59.73 -21.06 60.15 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.978 1.424 . . . . 0.0 109.329 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.7 mtm180 -93.4 -40.53 10.32 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.113 1.508 . . . . 0.0 109.32 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.526 ' CB ' HG21 ' B' ' 29' ' ' VAL . 6.9 mp -69.84 -41.91 74.28 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.967 1.417 . . . . 0.0 109.355 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.768 ' HZ3' HD13 ' B' ' 25' ' ' LEU . 0.4 OUTLIER -60.86 -22.87 64.69 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.971 1.419 . . . . 0.0 109.309 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.27 -15.22 53.78 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.967 1.417 . . . . 0.0 109.363 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.541 HD22 HG13 ' B' ' 29' ' ' VAL . 0.4 OUTLIER -108.37 -33.05 7.2 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.081 1.488 . . . . 0.0 109.31 179.96 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.577 HG13 ' CD2' ' B' ' 28' ' ' LEU . 6.2 t -102.57 -64.41 1.55 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 125.007 1.442 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 30' ' ' GLY . . . . . 0.45 ' HA3' ' HG3' ' A' ' 26' ' ' LYS . . . -61.2 -2.31 2.81 Favored Glycine 0 C--N 1.345 1.074 0 N-CA-C 109.233 -1.547 . . . . 0.0 109.233 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.464 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.9 pt-20 -43.01 153.64 0.08 Allowed 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.008 1.063 . . . . 0.0 109.248 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.449 0 O-C-N 124.962 1.414 . . . . 0.0 109.304 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 1' ' ' MET . . . . . 0.523 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 3.4 ttm . . . . . 0 C--O 1.24 0.557 0 CA-C-O 118.412 -0.804 . . . . 0.0 109.307 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -50.55 -34.46 25.66 Favored 'General case' 0 C--O 1.241 0.628 0 O-C-N 124.988 1.43 . . . . 0.0 109.258 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -92.29 -18.88 22.77 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.94 1.4 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 4' ' ' ILE . . . . . 0.523 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.8 OUTLIER -73.25 -47.11 48.08 Favored 'Isoleucine or valine' 0 C--O 1.239 0.535 0 O-C-N 124.914 1.383 . . . . 0.0 109.248 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -56.58 -32.55 65.33 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.064 1.477 . . . . 0.0 109.298 -179.951 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 6' ' ' LYS . . . . . 0.441 ' O ' ' CG ' ' B' ' 10' ' ' MET . 0.8 OUTLIER -88.92 -28.36 20.34 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 125.042 1.464 . . . . 0.0 109.322 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 33.7 tptt -54.37 -50.21 68.03 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.999 1.437 . . . . 0.0 109.305 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 4.0 ptm -66.36 -26.21 67.16 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 125.103 1.502 . . . . 0.0 109.329 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 56.3 mt-30 -81.11 -24.37 37.74 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 124.961 1.413 . . . . 0.0 109.278 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 10' ' ' MET . . . . . 0.441 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.0 OUTLIER -80.48 -39.47 27.97 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.918 1.386 . . . . 0.0 109.339 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.449 ' HB3' ' HB3' ' A' ' 11' ' ' LEU . 81.5 mt -77.43 -26.72 51.84 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 125.058 1.474 . . . . 0.0 109.29 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 12' ' ' LYS . . . . . 0.534 ' HE3' ' CE1' ' B' ' 16' ' ' TYR . 0.1 OUTLIER -75.58 -33.39 60.6 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.994 1.434 . . . . 0.0 109.333 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 13' ' ' LEU . . . . . 0.44 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -73.51 -45.38 54.17 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.013 1.446 . . . . 0.0 109.321 179.946 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -64.76 -31.24 72.37 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.026 1.454 . . . . 0.0 109.335 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 5.3 t-20 -65.28 -49.12 70.78 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.035 1.459 . . . . 0.0 109.296 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 16' ' ' TYR . . . . . 0.534 ' CE1' ' HE3' ' B' ' 12' ' ' LYS . 4.4 m-85 -59.61 -34.88 73.33 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.055 1.472 . . . . 0.0 109.222 -179.72 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.43 -36.38 60.79 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.999 1.437 . . . . 0.0 109.277 -179.504 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 54.7 mt -71.68 -38.49 70.61 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.946 1.404 . . . . 0.0 109.33 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 4.4 tm-20 -68.55 -49.06 62.36 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.018 1.449 . . . . 0.0 109.335 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 14.2 m-20 -64.99 -30.54 71.53 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.079 1.487 . . . . 0.0 109.28 -179.951 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 3.1 tp10 -80.27 -33.54 37.72 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.993 1.433 . . . . 0.0 109.344 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.4 t -77.33 -38.06 26.3 Favored 'Isoleucine or valine' 0 C--O 1.239 0.539 0 O-C-N 125.018 1.449 . . . . 0.0 109.372 179.889 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.99 -23.54 63.17 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.997 1.436 . . . . 0.0 109.231 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 5.7 mtt85 -92.95 -25.44 18.02 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 124.984 1.427 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 25' ' ' LEU . . . . . 0.768 HD13 ' HZ3' ' A' ' 26' ' ' LYS . 39.7 mt -84.91 -39.23 18.45 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.01 1.444 . . . . 0.0 109.272 -179.927 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 26' ' ' LYS . . . . . 0.432 ' HE2' ' HA3' ' B' ' 30' ' ' GLY . 6.0 mtpt -59.78 -23.36 63.21 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 125.0 1.437 . . . . 0.0 109.289 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -78.2 -14.22 59.54 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.994 1.434 . . . . 0.0 109.277 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 28' ' ' LEU . . . . . 0.577 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.89 -33.13 8.05 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 125.014 1.446 . . . . 0.0 109.279 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 29' ' ' VAL . . . . . 0.541 HG13 HD22 ' A' ' 28' ' ' LEU . 4.6 t -105.1 -64.84 1.52 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.55 0 O-C-N 124.955 1.41 . . . . 0.0 109.316 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.432 ' HA3' ' HE2' ' B' ' 26' ' ' LYS . . . -57.3 -6.73 2.3 Favored Glycine 0 C--N 1.346 1.089 0 N-CA-C 109.267 -1.533 . . . . 0.0 109.267 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.45 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.3 OUTLIER -70.43 130.7 42.6 Favored 'General case' 0 C--O 1.241 0.62 0 O-C-N 124.973 1.043 . . . . 0.0 109.322 179.95 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.384 0 O-C-N 124.972 1.42 . . . . 0.0 109.277 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.483 ' CE ' ' HG3' ' B' ' 1' ' ' MET . 0.0 OUTLIER . . . . . 0 C--O 1.241 0.614 0 CA-C-O 118.395 -0.812 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.76 -34.72 40.76 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.966 1.416 . . . . 0.0 109.314 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.51 -15.79 30.09 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 125.034 1.459 . . . . 0.0 109.329 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.509 ' CG2' HG22 ' B' ' 4' ' ' ILE . 0.8 OUTLIER -76.24 -46.62 32.91 Favored 'Isoleucine or valine' 0 C--O 1.239 0.512 0 O-C-N 125.036 1.46 . . . . 0.0 109.407 179.944 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.86 -34.62 59.91 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.032 1.458 . . . . 0.0 109.284 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.502 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 3.4 mtpt -86.3 -29.99 22.61 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.997 1.436 . . . . 0.0 109.263 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 3.4 tptm -54.64 -49.46 70.49 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.956 1.41 . . . . 0.0 109.291 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 6.1 ptt? -70.89 -28.73 64.76 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.983 1.427 . . . . 0.0 109.281 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.502 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 17.9 mt-30 -72.52 -24.23 61.12 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.932 1.395 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.432 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -76.81 -42.88 38.81 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.994 1.434 . . . . 0.0 109.291 -179.968 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.527 ' CD1' ' HD2' ' B' ' 12' ' ' LYS . 3.1 mt -77.94 -26.55 48.97 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.026 1.454 . . . . 0.0 109.33 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.6 mttt -68.7 -37.43 79.53 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.001 1.438 . . . . 0.0 109.265 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.8 -42.4 67.12 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.049 1.468 . . . . 0.0 109.331 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -66.12 -34.61 78.44 Favored 'General case' 0 C--O 1.238 0.48 0 O-C-N 125.003 1.44 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.4 t-20 -63.34 -50.31 70.49 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.037 1.461 . . . . 0.0 109.328 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 1.2 m-85 -64.09 -36.57 84.45 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.03 1.456 . . . . 0.0 109.353 -179.828 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -69.14 -32.81 72.42 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.011 1.444 . . . . 0.0 109.293 -179.558 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 20.9 mt -77.25 -47.97 18.73 Favored 'General case' 0 C--O 1.239 0.512 0 O-C-N 125.001 1.438 . . . . 0.0 109.253 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -56.8 -30.7 63.96 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.026 1.454 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 40.0 m-20 -71.64 -25.09 62.0 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 125.005 1.44 . . . . 0.0 109.327 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -84.92 -39.42 18.21 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 125.076 1.485 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.547 HG12 ' CG ' ' A' ' 26' ' ' LYS . 22.1 t -77.29 -46.93 27.64 Favored 'Isoleucine or valine' 0 C--O 1.239 0.532 0 O-C-N 125.024 1.452 . . . . 0.0 109.253 -179.935 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -56.76 -17.99 11.04 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.999 1.437 . . . . 0.0 109.296 -179.907 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 5.1 mtt-85 -101.2 -12.98 18.31 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.003 1.439 . . . . 0.0 109.236 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 36.5 mt -98.35 -38.43 9.24 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 124.984 1.428 . . . . 0.0 109.275 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.547 ' CG ' HG12 ' A' ' 22' ' ' VAL . 7.0 mmmm -58.83 -26.26 63.99 Favored 'General case' 0 C--O 1.241 0.62 0 O-C-N 124.982 1.426 . . . . 0.0 109.31 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.5 -12.41 60.01 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.982 1.426 . . . . 0.0 109.297 -179.93 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.595 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.7 OUTLIER -104.08 -36.61 7.65 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.99 1.431 . . . . 0.0 109.299 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.598 HG13 ' CD2' ' B' ' 28' ' ' LEU . 15.6 t -104.56 -63.28 1.84 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.587 0 O-C-N 124.936 1.398 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -57.01 -7.37 2.37 Favored Glycine 0 C--N 1.344 1.02 0 N-CA-C 109.31 -1.516 . . . . 0.0 109.31 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.436 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.1 tp10 -70.67 133.77 46.94 Favored 'General case' 0 C--O 1.238 0.467 0 O-C-N 124.991 1.054 . . . . 0.0 109.341 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.415 0 O-C-N 124.991 1.432 . . . . 0.0 109.356 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 1' ' ' MET . . . . . 0.484 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.588 0 CA-C-O 118.437 -0.792 . . . . 0.0 109.341 . . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.37 -35.42 38.61 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.932 1.395 . . . . 0.0 109.326 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.56 -16.28 29.08 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.982 1.426 . . . . 0.0 109.226 -179.915 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 4' ' ' ILE . . . . . 0.509 HG22 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -75.88 -46.23 35.66 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 124.952 1.408 . . . . 0.0 109.278 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.36 -33.37 58.94 Favored 'General case' 0 C--O 1.239 0.502 0 O-C-N 124.889 1.368 . . . . 0.0 109.326 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -88.93 -26.1 21.72 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.957 1.41 . . . . 0.0 109.354 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 12.0 tptm -58.32 -51.58 69.19 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.03 1.456 . . . . 0.0 109.312 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 15.5 ptm -64.11 -24.33 67.65 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 124.926 1.391 . . . . 0.0 109.307 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 38.5 mt-30 -81.06 -25.59 36.98 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 124.986 1.429 . . . . 0.0 109.323 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -76.28 -36.95 58.15 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 124.951 1.407 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 10.5 mt -78.04 -25.83 48.05 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.997 1.436 . . . . 0.0 109.382 179.922 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 12' ' ' LYS . . . . . 0.527 ' HD2' ' CD1' ' A' ' 11' ' ' LEU . 9.7 tptt -71.41 -39.95 70.79 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.078 1.486 . . . . 0.0 109.317 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 13' ' ' LEU . . . . . 0.402 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -72.56 -44.52 62.0 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.989 1.431 . . . . 0.0 109.347 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.73 -35.87 77.45 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.999 1.437 . . . . 0.0 109.366 179.911 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -65.4 -48.64 72.18 Favored 'General case' 0 C--O 1.241 0.606 0 O-C-N 125.008 1.442 . . . . 0.0 109.29 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 16' ' ' TYR . . . . . . . . . . . . . 5.1 m-30 -60.81 -37.27 81.4 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 124.962 1.414 . . . . 0.0 109.31 -179.808 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.89 -40.7 75.5 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.966 1.416 . . . . 0.0 109.296 -179.561 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 71.1 mt -66.92 -37.15 83.81 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 125.042 1.464 . . . . 0.0 109.3 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -68.07 -52.35 36.25 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.063 1.477 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 28.3 m-20 -61.32 -32.28 72.14 Favored 'General case' 0 C--O 1.241 0.618 0 O-C-N 124.993 1.433 . . . . 0.0 109.297 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -78.07 -31.8 50.42 Favored 'General case' 0 C--O 1.241 0.619 0 O-C-N 124.949 1.405 . . . . 0.0 109.261 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.86 -37.65 23.81 Favored 'Isoleucine or valine' 0 C--O 1.241 0.616 0 O-C-N 125.054 1.471 . . . . 0.0 109.277 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.72 -16.52 63.84 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.952 1.407 . . . . 0.0 109.277 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 11.9 mtt-85 -96.4 -33.42 11.91 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 124.972 1.42 . . . . 0.0 109.236 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 25' ' ' LEU . . . . . . . . . . . . . 47.1 mt -79.3 -38.03 36.31 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.108 1.505 . . . . 0.0 109.31 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 2.1 tppt? -64.06 -18.39 64.31 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.014 1.446 . . . . 0.0 109.323 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 27' ' ' LYS . . . . . 0.405 ' O ' ' CG ' ' B' ' 31' ' ' GLU . 0.3 OUTLIER -85.31 -16.6 39.52 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.997 1.436 . . . . 0.0 109.31 -179.953 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 28' ' ' LEU . . . . . 0.598 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.6 OUTLIER -100.55 -35.21 9.6 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.978 1.424 . . . . 0.0 109.339 179.953 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 29' ' ' VAL . . . . . 0.595 HG13 ' CD2' ' A' ' 28' ' ' LEU . 18.5 t -106.23 -65.76 1.37 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.546 0 O-C-N 124.889 1.368 . . . . 0.0 109.296 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -56.15 -8.68 2.52 Favored Glycine 0 C--N 1.345 1.063 0 N-CA-C 109.27 -1.532 . . . . 0.0 109.27 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.49 ' CD ' HH21 ' B' ' 32' ' ' ARG . 0.0 OUTLIER -41.27 101.9 0.02 OUTLIER 'General case' 0 C--O 1.24 0.581 0 O-C-N 124.992 1.054 . . . . 0.0 109.295 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 32' ' ' ARG . . . . . 0.628 ' HE ' ' N ' ' B' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.377 0 O-C-N 124.969 1.418 . . . . 0.0 109.302 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 1' ' ' MET . . . . . 0.517 ' O ' ' CD ' ' A' ' 5' ' ' LYS . 4.2 ttp . . . . . 0 C--O 1.24 0.599 0 CA-C-O 118.349 -0.834 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ASP . . . . . 0.465 ' HA ' ' CD ' ' A' ' 5' ' ' LYS . 4.5 m-20 -52.08 -38.05 55.92 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.061 1.476 . . . . 0.0 109.331 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -87.24 -14.92 39.69 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 125.004 1.44 . . . . 0.0 109.325 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ILE . . . . . 0.535 HG22 ' CG2' ' B' ' 4' ' ' ILE . 0.9 OUTLIER -76.45 -46.95 31.15 Favored 'Isoleucine or valine' 0 C--O 1.239 0.504 0 O-C-N 125.018 1.449 . . . . 0.0 109.343 179.96 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 5' ' ' LYS . . . . . 0.517 ' CD ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -53.05 -34.79 58.05 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.024 1.453 . . . . 0.0 109.305 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 6' ' ' LYS . . . . . 0.485 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 6.6 mtpt -84.92 -31.85 23.42 Favored 'General case' 0 C--O 1.241 0.611 0 O-C-N 124.985 1.428 . . . . 0.0 109.348 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 18.6 tptp -52.02 -49.03 64.17 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 124.966 1.416 . . . . 0.0 109.285 -179.935 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 19.2 ptm -70.27 -25.23 63.25 Favored 'General case' 0 C--O 1.239 0.524 0 O-C-N 124.951 1.407 . . . . 0.0 109.288 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.485 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 15.2 mt-30 -74.67 -27.1 60.27 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.958 1.411 . . . . 0.0 109.332 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -78.12 -39.54 40.94 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.074 1.484 . . . . 0.0 109.397 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.415 HD13 ' CA ' ' B' ' 12' ' ' LYS . 87.4 mt -77.95 -25.83 48.47 Favored 'General case' 0 C--O 1.24 0.591 0 O-C-N 124.993 1.433 . . . . 0.0 109.341 179.891 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' LYS . . . . . 0.506 ' HG2' ' CZ ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -76.51 -33.14 58.63 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.964 1.415 . . . . 0.0 109.27 -179.943 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -73.68 -40.85 63.37 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.009 1.443 . . . . 0.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.43 -34.07 75.32 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.946 1.403 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.2 t30 -64.76 -47.81 76.83 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.007 1.442 . . . . 0.0 109.263 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' TYR . . . . . 0.506 ' CZ ' ' HG2' ' A' ' 12' ' ' LYS . 20.3 m-30 -58.03 -36.34 72.58 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.009 1.443 . . . . 0.0 109.29 -179.737 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' HIS . . . . . 0.514 ' HA ' HD21 ' A' ' 20' ' ' ASN . 0.0 OUTLIER -72.17 -36.64 69.34 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.02 1.45 . . . . 0.0 109.288 -179.582 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 18' ' ' LEU . . . . . 0.456 ' HB3' ' HB3' ' B' ' 18' ' ' LEU . 85.4 mt -76.02 -23.77 55.2 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 125.043 1.464 . . . . 0.0 109.277 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 2.3 tp10 -80.59 -50.45 9.96 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.993 1.433 . . . . 0.0 109.254 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.536 ' OD1' ' N ' ' A' ' 21' ' ' GLU . 31.0 p30 -70.7 -22.18 62.48 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.049 1.468 . . . . 0.0 109.362 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.536 ' N ' ' OD1' ' A' ' 20' ' ' ASN . 38.7 tt0 -80.98 -37.56 29.09 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.927 1.392 . . . . 0.0 109.25 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' VAL . . . . . 0.555 ' CG2' ' CG2' ' B' ' 22' ' ' VAL . 3.8 t -79.49 -41.47 22.35 Favored 'Isoleucine or valine' 0 C--O 1.239 0.526 0 O-C-N 124.939 1.399 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -62.83 -18.89 63.5 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 124.966 1.416 . . . . 0.0 109.244 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -96.35 -12.69 24.02 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.047 1.467 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 39.0 mt -101.71 -35.31 9.13 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.028 1.455 . . . . 0.0 109.286 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.472 ' CG ' ' O ' ' A' ' 22' ' ' VAL . 0.0 OUTLIER -60.01 -24.76 64.75 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.004 1.44 . . . . 0.0 109.3 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.5 -12.75 60.08 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.997 1.436 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' LEU . . . . . 0.526 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -104.38 -33.03 8.76 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.032 1.458 . . . . 0.0 109.351 179.99 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 29' ' ' VAL . . . . . 0.552 HG13 ' CD2' ' B' ' 28' ' ' LEU . 9.5 t -109.86 -60.48 2.85 Favored 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 125.004 1.44 . . . . 0.0 109.352 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -63.08 3.87 0.94 Allowed Glycine 0 C--N 1.346 1.129 0 N-CA-C 109.344 -1.502 . . . . 0.0 109.344 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 31' ' ' GLU . . . . . 0.53 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.9 OUTLIER -42.81 156.66 0.04 OUTLIER 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.935 1.021 . . . . 0.0 109.32 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.344 0.353 0 O-C-N 125.002 1.439 . . . . 0.0 109.325 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 1' ' ' MET . . . . . 0.478 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.1 OUTLIER . . . . . 0 C--O 1.239 0.551 0 CA-C-O 118.395 -0.812 . . . . 0.0 109.322 . . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.6 -35.9 43.48 Favored 'General case' 0 C--O 1.241 0.607 0 O-C-N 125.048 1.468 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.43 -17.09 29.44 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.973 1.42 . . . . 0.0 109.333 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 4' ' ' ILE . . . . . 0.535 ' CG2' HG22 ' A' ' 4' ' ' ILE . 0.8 OUTLIER -74.25 -46.79 43.4 Favored 'Isoleucine or valine' 0 C--O 1.239 0.541 0 O-C-N 124.97 1.419 . . . . 0.0 109.275 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.68 -32.55 63.37 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.964 1.415 . . . . 0.0 109.349 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 4.1 mttm -89.35 -29.87 18.81 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 125.012 1.445 . . . . 0.0 109.272 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 13.8 tptp -56.23 -49.54 73.82 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 125.012 1.445 . . . . 0.0 109.346 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 8' ' ' MET . . . . . 0.408 ' CE ' HD13 ' A' ' 4' ' ' ILE . 0.3 OUTLIER -63.51 -25.54 68.3 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.967 1.417 . . . . 0.0 109.298 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 41.5 mt-30 -80.99 -24.09 38.26 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.99 1.431 . . . . 0.0 109.321 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.37 -40.54 26.36 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 125.014 1.446 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 11' ' ' LEU . . . . . 0.473 HD13 ' CA ' ' A' ' 12' ' ' LYS . 25.8 mt -77.65 -25.38 49.61 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 124.957 1.41 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 12' ' ' LYS . . . . . 0.526 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -78.11 -33.42 50.56 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.935 1.397 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 13' ' ' LEU . . . . . 0.447 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.33 -46.51 32.82 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.019 1.45 . . . . 0.0 109.261 -179.937 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -60.83 -28.87 69.13 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.031 1.457 . . . . 0.0 109.313 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.1 t-20 -66.28 -50.03 65.09 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.978 1.424 . . . . 0.0 109.324 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 16' ' ' TYR . . . . . 0.526 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 9.6 m-30 -58.76 -37.8 77.06 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.976 1.422 . . . . 0.0 109.237 -179.777 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.76 -40.49 69.27 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.022 1.451 . . . . 0.0 109.329 -179.534 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 18' ' ' LEU . . . . . 0.456 ' HB3' ' HB3' ' A' ' 18' ' ' LEU . 22.0 mt -64.62 -42.39 95.56 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.974 1.421 . . . . 0.0 109.333 179.918 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 1.6 tm-20 -67.62 -43.16 81.08 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 125.034 1.459 . . . . 0.0 109.273 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 20' ' ' ASN . . . . . 0.479 ' O ' ' CG ' ' B' ' 24' ' ' ARG . 15.2 m-20 -67.19 -31.79 72.43 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.906 1.379 . . . . 0.0 109.268 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -81.55 -34.07 31.34 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.081 1.488 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 22' ' ' VAL . . . . . 0.555 ' CG2' ' CG2' ' A' ' 22' ' ' VAL . 3.0 t -78.36 -30.0 15.35 Favored 'Isoleucine or valine' 0 C--O 1.24 0.579 0 O-C-N 125.02 1.45 . . . . 0.0 109.25 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -63.72 -29.44 70.66 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 124.966 1.416 . . . . 0.0 109.351 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 24' ' ' ARG . . . . . 0.479 ' CG ' ' O ' ' B' ' 20' ' ' ASN . 0.0 OUTLIER -83.12 -42.73 17.03 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.947 1.404 . . . . 0.0 109.306 179.93 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 25' ' ' LEU . . . . . . . . . . . . . 64.0 mt -65.52 -42.64 91.8 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.053 1.47 . . . . 0.0 109.321 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 26' ' ' LYS . . . . . 0.439 ' HE2' ' CA ' ' B' ' 30' ' ' GLY . 0.0 OUTLIER -65.15 -27.56 68.81 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.943 1.402 . . . . 0.0 109.341 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 4.3 ttmm -79.97 -12.59 59.7 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.025 1.453 . . . . 0.0 109.312 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 28' ' ' LEU . . . . . 0.552 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -106.3 -34.39 7.48 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 125.033 1.458 . . . . 0.0 109.33 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 29' ' ' VAL . . . . . 0.526 HG13 ' CD2' ' A' ' 28' ' ' LEU . 5.0 t -109.88 -61.8 2.39 Favored 'Isoleucine or valine' 0 C--O 1.239 0.545 0 O-C-N 125.053 1.471 . . . . 0.0 109.332 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 30' ' ' GLY . . . . . 0.439 ' CA ' ' HE2' ' B' ' 26' ' ' LYS . . . -53.09 -10.37 1.12 Allowed Glycine 0 C--N 1.345 1.072 0 N-CA-C 109.33 -1.508 . . . . 0.0 109.33 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 31' ' ' GLU . . . . . 0.452 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.9 OUTLIER -58.36 153.11 16.22 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 124.979 1.047 . . . . 0.0 109.302 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 32' ' ' ARG . . . . . 0.426 ' HG2' ' H ' ' B' ' 32' ' ' ARG . 3.5 mmm-85 . . . . . 0 C--N 1.345 0.397 0 O-C-N 125.031 1.457 . . . . 0.0 109.315 -179.964 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . 0.455 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 2.6 ttm . . . . . 0 C--O 1.239 0.549 0 CA-C-O 118.43 -0.795 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -52.82 -35.21 56.77 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.994 1.434 . . . . 0.0 109.274 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.05 -14.41 33.92 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.976 1.422 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . 0.455 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 0.9 OUTLIER -77.06 -46.34 29.09 Favored 'Isoleucine or valine' 0 C--O 1.239 0.551 0 O-C-N 124.953 1.408 . . . . 0.0 109.309 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.56 -34.98 62.78 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 125.009 1.443 . . . . 0.0 109.283 -179.919 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.437 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -86.16 -31.41 21.82 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.996 1.435 . . . . 0.0 109.288 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 15.4 tptp -52.39 -50.57 62.17 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.937 1.398 . . . . 0.0 109.274 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -67.91 -26.79 66.16 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.998 1.436 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.493 ' HA ' ' CG ' ' A' ' 12' ' ' LYS . 26.4 mt-30 -74.09 -25.51 59.85 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.957 1.41 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.02 -37.19 19.19 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.016 1.448 . . . . 0.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.466 ' CD1' ' HB2' ' B' ' 12' ' ' LYS . 18.7 mt -77.16 -27.97 53.98 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.996 1.435 . . . . 0.0 109.311 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.513 ' HD3' ' CE2' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -78.37 -31.63 48.58 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.023 1.452 . . . . 0.0 109.302 -179.966 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.416 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -74.75 -39.23 61.94 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.985 1.428 . . . . 0.0 109.303 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -70.53 -31.55 68.67 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.975 1.422 . . . . 0.0 109.286 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.2 t-20 -62.51 -49.51 75.05 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.945 1.403 . . . . 0.0 109.285 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . 0.513 ' CE2' ' HD3' ' A' ' 12' ' ' LYS . 1.8 m-30 -63.72 -35.77 81.65 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.016 1.448 . . . . 0.0 109.29 -179.777 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.28 -34.14 72.42 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.023 1.452 . . . . 0.0 109.291 -179.525 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 54.1 mt -76.42 -47.23 23.84 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.033 1.458 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -63.37 -35.18 79.55 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.988 1.43 . . . . 0.0 109.352 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.478 ' O ' ' CG ' ' A' ' 24' ' ' ARG . 16.4 m-20 -67.01 -28.67 68.43 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 124.969 1.418 . . . . 0.0 109.275 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -87.01 -35.94 18.51 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.971 1.419 . . . . 0.0 109.321 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.486 ' CG2' HG23 ' B' ' 22' ' ' VAL . 54.9 t -76.36 -27.87 17.8 Favored 'Isoleucine or valine' 0 C--O 1.24 0.564 0 O-C-N 124.979 1.424 . . . . 0.0 109.253 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.47 -31.28 71.92 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 124.977 1.423 . . . . 0.0 109.347 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.478 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -82.68 -42.59 17.92 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.951 1.407 . . . . 0.0 109.299 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 70.9 mt -67.83 -42.28 81.69 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.977 1.423 . . . . 0.0 109.301 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.463 ' HA ' ' H ' ' A' ' 30' ' ' GLY . 20.2 mtpt -61.15 -31.19 70.91 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.015 1.447 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -69.7 -10.06 56.82 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 125.012 1.445 . . . . 0.0 109.266 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.528 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.4 OUTLIER -111.19 -33.21 6.52 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.962 1.414 . . . . 0.0 109.322 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.569 ' C ' ' H ' ' A' ' 31' ' ' GLU . 6.8 t -106.39 -62.99 1.94 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.587 0 O-C-N 125.01 1.444 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . 0.463 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -65.45 9.96 0.51 Allowed Glycine 0 C--N 1.345 1.035 0 N-CA-C 109.326 -1.51 . . . . 0.0 109.326 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.569 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.6 OUTLIER -42.71 119.16 1.38 Allowed 'General case' 0 C--O 1.24 0.564 0 O-C-N 124.95 1.03 . . . . 0.0 109.286 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.408 0 O-C-N 124.995 1.434 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 1' ' ' MET . . . . . 0.45 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 4.5 ttm . . . . . 0 C--O 1.24 0.572 0 CA-C-O 118.437 -0.792 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -52.56 -35.12 53.12 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 124.93 1.394 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.21 -15.39 31.5 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.965 1.415 . . . . 0.0 109.286 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 4' ' ' ILE . . . . . 0.45 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.9 OUTLIER -76.26 -45.83 34.36 Favored 'Isoleucine or valine' 0 C--O 1.24 0.567 0 O-C-N 125.003 1.44 . . . . 0.0 109.332 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.09 -34.63 63.81 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.016 1.447 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 2.0 mtmm -88.33 -28.07 21.25 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.004 1.44 . . . . 0.0 109.328 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 19.3 tptp -55.36 -50.38 69.82 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.027 1.454 . . . . 0.0 109.34 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 8' ' ' MET . . . . . 0.403 ' O ' ' HB3' ' B' ' 12' ' ' LYS . 5.2 ptt? -65.33 -25.47 67.62 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.972 1.42 . . . . 0.0 109.312 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 39.1 mt-30 -80.78 -21.13 41.24 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.94 1.4 . . . . 0.0 109.29 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.02 -42.34 24.01 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.049 1.468 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.463 HD13 ' CA ' ' A' ' 12' ' ' LYS . 86.7 mt -77.67 -25.54 49.61 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.014 1.446 . . . . 0.0 109.262 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 12' ' ' LYS . . . . . 0.532 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -75.93 -33.23 59.84 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.022 1.451 . . . . 0.0 109.274 -179.938 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 13' ' ' LEU . . . . . 0.444 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.57 -45.79 35.74 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.984 1.428 . . . . 0.0 109.312 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -61.14 -33.99 74.28 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.02 1.45 . . . . 0.0 109.29 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -60.02 -49.6 77.01 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.025 1.453 . . . . 0.0 109.329 179.93 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 16' ' ' TYR . . . . . 0.532 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 7.7 m-30 -60.49 -39.67 88.55 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.012 1.445 . . . . 0.0 109.301 -179.767 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.8 -40.34 88.05 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.045 1.466 . . . . 0.0 109.332 -179.59 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 80.4 mt -66.62 -37.68 85.35 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.991 1.432 . . . . 0.0 109.3 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 5.5 tp10 -67.03 -50.47 61.94 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.963 1.414 . . . . 0.0 109.277 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 13.0 m-20 -62.78 -32.89 74.14 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.977 1.423 . . . . 0.0 109.295 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 54.3 tt0 -78.1 -30.33 49.48 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 125.024 1.453 . . . . 0.0 109.302 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 22' ' ' VAL . . . . . 0.486 HG23 ' CG2' ' A' ' 22' ' ' VAL . 2.1 t -77.9 -36.41 22.04 Favored 'Isoleucine or valine' 0 C--O 1.24 0.557 0 O-C-N 125.045 1.466 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.62 -21.66 64.47 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.003 1.439 . . . . 0.0 109.262 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 6.6 mpt_? -90.63 -31.27 16.71 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.938 1.399 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 25' ' ' LEU . . . . . 0.409 ' CD2' ' HB ' ' A' ' 29' ' ' VAL . 41.7 mt -79.38 -40.26 30.56 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.042 1.464 . . . . 0.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 2.8 mmpt? -66.67 -25.71 66.69 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.944 1.402 . . . . 0.0 109.333 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -81.82 -13.07 58.16 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.961 1.413 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 28' ' ' LEU . . . . . 0.548 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -102.2 -35.69 8.79 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.028 1.455 . . . . 0.0 109.28 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 29' ' ' VAL . . . . . 0.528 HG13 ' CD2' ' A' ' 28' ' ' LEU . 5.0 t -106.66 -63.58 1.82 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.568 0 O-C-N 125.036 1.46 . . . . 0.0 109.294 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.053 0 N-CA-C 109.31 -1.516 . . . . 0.0 109.31 -179.97 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . 0.508 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 4.0 ttp . . . . . 0 C--O 1.24 0.572 0 CA-C-O 118.379 -0.819 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.25 -35.36 17.41 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 125.037 1.46 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.27 -15.56 28.97 Favored 'General case' 0 C--O 1.241 0.627 0 O-C-N 124.993 1.433 . . . . 0.0 109.233 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . 0.508 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -78.95 -45.17 24.64 Favored 'Isoleucine or valine' 0 C--O 1.24 0.57 0 O-C-N 124.966 1.416 . . . . 0.0 109.249 -179.94 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.422 ' HG2' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -53.3 -35.9 60.64 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.913 1.383 . . . . 0.0 109.335 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.448 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 1.1 mtpp -86.82 -32.29 20.39 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 124.903 1.377 . . . . 0.0 109.326 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 17.2 tptt -51.08 -44.66 61.24 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.009 1.443 . . . . 0.0 109.303 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 7.7 ptt? -75.2 -22.11 58.22 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.088 1.492 . . . . 0.0 109.333 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.448 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 26.8 mt-30 -73.23 -30.47 63.5 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.001 1.438 . . . . 0.0 109.286 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.445 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.4 OUTLIER -78.98 -37.21 39.95 Favored 'General case' 0 C--O 1.239 0.522 0 O-C-N 125.013 1.446 . . . . 0.0 109.302 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 16.4 mt -77.95 -26.43 48.86 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 124.969 1.418 . . . . 0.0 109.28 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.0 mtmm -74.69 -35.41 62.75 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 125.035 1.459 . . . . 0.0 109.315 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.53 -40.64 66.61 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.981 1.426 . . . . 0.0 109.296 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -69.69 -31.58 69.7 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.002 1.439 . . . . 0.0 109.314 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.0 t-20 -63.96 -49.12 73.8 Favored 'General case' 0 C--O 1.241 0.606 0 O-C-N 125.018 1.449 . . . . 0.0 109.354 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -61.88 -35.39 78.17 Favored 'General case' 0 C--O 1.241 0.607 0 O-C-N 125.031 1.457 . . . . 0.0 109.295 -179.818 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -72.41 -34.63 67.99 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.965 1.416 . . . . 0.0 109.222 -179.474 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 35.6 mt -76.72 -44.64 32.51 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.005 1.441 . . . . 0.0 109.283 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . 0.412 ' O ' ' CB ' ' A' ' 23' ' ' ALA . 1.8 tp10 -64.04 -36.49 84.18 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.942 1.401 . . . . 0.0 109.32 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 20.2 m-20 -68.27 -28.55 67.3 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.001 1.438 . . . . 0.0 109.249 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.3 tt0 -84.51 -38.51 19.97 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.01 1.443 . . . . 0.0 109.391 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 42.3 t -76.65 -40.12 32.78 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 125.067 1.479 . . . . 0.0 109.318 179.922 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.412 ' CB ' ' O ' ' A' ' 19' ' ' GLU . . . -66.43 -20.5 66.07 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.011 1.444 . . . . 0.0 109.305 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 2.1 mtt85 -92.36 -29.09 16.51 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 125.022 1.451 . . . . 0.0 109.284 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 69.2 mt -84.38 -35.5 23.11 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.928 1.392 . . . . 0.0 109.309 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.552 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.4 -25.44 62.1 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 124.952 1.407 . . . . 0.0 109.327 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.24 -14.6 58.94 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.913 1.383 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.564 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -105.89 -35.15 7.4 Favored 'General case' 0 C--O 1.241 0.632 0 O-C-N 125.003 1.439 . . . . 0.0 109.28 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.549 HG13 ' CD2' ' B' ' 28' ' ' LEU . 7.5 t -108.26 -61.01 2.65 Favored 'Isoleucine or valine' 0 C--O 1.241 0.62 0 O-C-N 124.97 1.419 . . . . 0.0 109.288 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . 0.47 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -57.58 -2.59 0.78 Allowed Glycine 0 C--N 1.345 1.069 0 N-CA-C 109.255 -1.538 . . . . 0.0 109.255 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.527 ' H ' ' C ' ' A' ' 29' ' ' VAL . 5.0 pt-20 -43.53 157.77 0.04 OUTLIER 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.046 1.086 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.344 0.344 0 O-C-N 125.019 1.45 . . . . 0.0 109.341 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 1' ' ' MET . . . . . 0.442 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.241 0.627 0 CA-C-O 118.363 -0.827 . . . . 0.0 109.26 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -54.0 -35.21 61.63 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.99 1.431 . . . . 0.0 109.293 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.77 -15.65 31.95 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 124.975 1.422 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 4' ' ' ILE . . . . . 0.442 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.9 OUTLIER -73.89 -47.26 43.79 Favored 'Isoleucine or valine' 0 C--O 1.24 0.579 0 O-C-N 125.031 1.457 . . . . 0.0 109.329 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.49 -33.01 63.34 Favored 'General case' 0 C--O 1.241 0.622 0 O-C-N 125.032 1.457 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 6' ' ' LYS . . . . . 0.422 ' O ' ' CG ' ' B' ' 10' ' ' MET . 0.4 OUTLIER -89.33 -27.29 20.6 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.948 1.405 . . . . 0.0 109.357 179.905 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 7' ' ' LYS . . . . . 0.786 ' HZ2' HD11 ' B' ' 11' ' ' LEU . 8.7 tptp -55.16 -50.33 69.58 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 124.973 1.42 . . . . 0.0 109.323 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 3.2 ptt? -64.8 -26.93 68.56 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 125.0 1.437 . . . . 0.0 109.265 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 39.1 mt-30 -79.77 -24.32 41.59 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.033 1.458 . . . . 0.0 109.314 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 10' ' ' MET . . . . . 0.422 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.0 OUTLIER -83.17 -39.59 20.82 Favored 'General case' 0 C--O 1.239 0.501 0 O-C-N 125.025 1.453 . . . . 0.0 109.347 179.95 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.786 HD11 ' HZ2' ' B' ' 7' ' ' LYS . 5.4 mt -76.86 -27.18 54.96 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.061 1.476 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 12' ' ' LYS . . . . . 0.488 ' HG3' ' CZ ' ' B' ' 16' ' ' TYR . 0.8 OUTLIER -78.72 -33.19 46.93 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.001 1.438 . . . . 0.0 109.33 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 13' ' ' LEU . . . . . 0.449 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.96 -44.49 39.69 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.01 1.444 . . . . 0.0 109.295 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -62.53 -34.7 77.42 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 124.965 1.415 . . . . 0.0 109.302 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.8 t-20 -61.16 -49.49 76.99 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.988 1.43 . . . . 0.0 109.33 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 16' ' ' TYR . . . . . 0.488 ' CZ ' ' HG3' ' B' ' 12' ' ' LYS . 10.8 m-85 -59.34 -38.83 81.36 Favored 'General case' 0 C--O 1.239 0.505 0 O-C-N 124.959 1.412 . . . . 0.0 109.276 -179.79 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.35 -41.28 76.81 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.981 1.425 . . . . 0.0 109.348 -179.582 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 79.7 mt -66.13 -37.83 86.67 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.965 1.416 . . . . 0.0 109.248 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -67.26 -51.73 49.42 Favored 'General case' 0 C--O 1.239 0.522 0 O-C-N 125.019 1.449 . . . . 0.0 109.366 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 19.4 m-20 -62.23 -31.8 72.39 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.055 1.472 . . . . 0.0 109.36 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 6.7 tp10 -78.99 -31.34 44.82 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.989 1.431 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.1 t -78.18 -36.32 21.04 Favored 'Isoleucine or valine' 0 C--O 1.24 0.594 0 O-C-N 125.036 1.46 . . . . 0.0 109.339 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.51 -19.75 63.72 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.03 1.456 . . . . 0.0 109.237 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 1.4 mpt_? -92.93 -32.71 14.46 Favored 'General case' 0 C--O 1.239 0.512 0 O-C-N 125.026 1.454 . . . . 0.0 109.292 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 25' ' ' LEU . . . . . 0.412 HD11 ' HZ2' ' A' ' 26' ' ' LYS . 43.3 mt -78.39 -40.41 36.23 Favored 'General case' 0 C--O 1.238 0.476 0 O-C-N 125.069 1.481 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.55 -26.17 68.44 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.043 1.464 . . . . 0.0 109.318 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 27' ' ' LYS . . . . . 0.531 ' NZ ' ' CB ' ' B' ' 27' ' ' LYS . 0.0 OUTLIER -81.78 -10.38 59.36 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.916 1.385 . . . . 0.0 109.337 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 28' ' ' LEU . . . . . 0.549 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.27 -35.06 7.68 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.051 1.469 . . . . 0.0 109.263 -179.94 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 29' ' ' VAL . . . . . 0.564 HG13 ' CD2' ' A' ' 28' ' ' LEU . 12.1 t -109.45 -63.91 1.78 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.569 0 O-C-N 124.922 1.389 . . . . 0.0 109.29 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.043 0 N-CA-C 109.295 -1.522 . . . . 0.0 109.295 179.993 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . 0.566 ' HG3' ' HE2' ' B' ' 1' ' ' MET . 6.5 ttm . . . . . 0 C--O 1.239 0.55 0 CA-C-O 118.432 -0.794 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . 0.477 ' HA ' ' CD ' ' A' ' 5' ' ' LYS . 0.8 OUTLIER -50.15 -38.29 38.64 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.988 1.43 . . . . 0.0 109.331 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -88.68 -14.98 36.04 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 125.074 1.484 . . . . 0.0 109.281 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . 0.529 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 0.9 OUTLIER -77.48 -46.11 28.22 Favored 'Isoleucine or valine' 0 C--O 1.241 0.627 0 O-C-N 125.026 1.454 . . . . 0.0 109.339 179.956 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.521 ' CD ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -52.19 -36.04 50.73 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.946 1.404 . . . . 0.0 109.329 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.436 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 3.0 mtpt -86.26 -31.99 21.36 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.022 1.451 . . . . 0.0 109.307 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . 0.573 ' HZ1' ' HZ1' ' B' ' 12' ' ' LYS . 9.6 tptp -53.68 -49.11 68.72 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.001 1.438 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' MET . . . . . 0.405 ' CE ' ' HA ' ' A' ' 5' ' ' LYS . 2.0 ptt? -69.38 -24.25 63.85 Favored 'General case' 0 C--O 1.241 0.644 0 O-C-N 125.006 1.441 . . . . 0.0 109.324 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.436 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 15.9 mt-30 -74.22 -26.73 60.42 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.914 1.384 . . . . 0.0 109.264 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -79.55 -39.28 32.22 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.024 1.453 . . . . 0.0 109.31 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.569 ' CD1' ' HD3' ' B' ' 12' ' ' LYS . 71.9 mt -77.47 -26.42 51.36 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.004 1.44 . . . . 0.0 109.264 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.478 ' CG ' ' OH ' ' A' ' 16' ' ' TYR . 16.1 ttpp -76.23 -31.89 58.63 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.021 1.45 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.64 -40.39 56.23 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.964 1.415 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.53 -32.81 74.4 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.015 1.447 . . . . 0.0 109.244 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.5 t-20 -63.37 -48.3 78.48 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.983 1.427 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . 0.478 ' OH ' ' CG ' ' A' ' 12' ' ' LYS . 10.4 m-85 -62.15 -36.61 82.36 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.999 1.437 . . . . 0.0 109.318 -179.836 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.3 -34.6 70.77 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 124.982 1.426 . . . . 0.0 109.276 -179.495 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.423 ' HB2' HD13 ' B' ' 18' ' ' LEU . 55.2 mt -75.96 -44.45 39.81 Favored 'General case' 0 C--O 1.241 0.613 0 O-C-N 125.058 1.474 . . . . 0.0 109.298 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -66.01 -36.34 83.02 Favored 'General case' 0 C--O 1.238 0.482 0 O-C-N 124.962 1.414 . . . . 0.0 109.353 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 20.3 m-20 -67.99 -28.35 67.35 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.081 1.488 . . . . 0.0 109.244 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -83.53 -38.04 22.26 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 125.051 1.47 . . . . 0.0 109.314 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 49.1 t -76.99 -39.34 29.37 Favored 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 124.903 1.377 . . . . 0.0 109.274 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.24 -21.06 66.28 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.924 1.39 . . . . 0.0 109.258 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -91.39 -29.99 16.77 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.972 1.42 . . . . 0.0 109.289 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 69.4 mt -83.14 -35.54 25.48 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.027 1.454 . . . . 0.0 109.335 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.545 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -57.78 -26.84 62.46 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.014 1.446 . . . . 0.0 109.263 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . 0.515 ' NZ ' ' CB ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -78.17 -13.64 59.78 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.959 1.412 . . . . 0.0 109.329 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.552 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -107.26 -33.66 7.34 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.07 1.481 . . . . 0.0 109.334 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.554 ' C ' ' H ' ' A' ' 31' ' ' GLU . 5.6 t -110.35 -57.51 4.04 Favored 'Isoleucine or valine' 0 C--O 1.24 0.59 0 O-C-N 124.971 1.419 . . . . 0.0 109.265 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . 0.531 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -61.66 2.89 0.74 Allowed Glycine 0 C--N 1.345 1.034 0 N-CA-C 109.326 -1.51 . . . . 0.0 109.326 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.554 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -43.49 157.37 0.04 OUTLIER 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.066 1.098 . . . . 0.0 109.314 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.374 0 O-C-N 124.953 1.408 . . . . 0.0 109.363 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 1' ' ' MET . . . . . 0.566 ' HE2' ' HG3' ' A' ' 1' ' ' MET . 0.1 OUTLIER . . . . . 0 C--O 1.241 0.615 0 CA-C-O 118.427 -0.797 . . . . 0.0 109.264 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -53.67 -35.33 60.95 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.937 1.398 . . . . 0.0 109.307 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.92 -14.79 33.42 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.936 1.398 . . . . 0.0 109.302 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 4' ' ' ILE . . . . . 0.519 HG22 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -75.92 -46.66 34.53 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 125.051 1.469 . . . . 0.0 109.345 179.9 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.08 -33.26 62.63 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.98 1.425 . . . . 0.0 109.271 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 6' ' ' LYS . . . . . 0.442 ' O ' ' CG ' ' B' ' 10' ' ' MET . 1.0 OUTLIER -88.85 -26.48 21.62 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.972 1.42 . . . . 0.0 109.321 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 32.2 tptt -56.88 -48.69 77.58 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.937 1.398 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 8' ' ' MET . . . . . 0.498 ' O ' ' CD1' ' A' ' 11' ' ' LEU . 7.7 ptm -67.09 -23.17 65.82 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.044 1.465 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 38.1 mt-30 -85.44 -22.35 28.34 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.009 1.443 . . . . 0.0 109.248 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 10' ' ' MET . . . . . 0.442 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.0 OUTLIER -80.33 -36.59 34.0 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 124.982 1.426 . . . . 0.0 109.4 179.929 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 60.8 mt -77.45 -27.4 52.14 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.071 1.482 . . . . 0.0 109.338 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 12' ' ' LYS . . . . . 0.573 ' HZ1' ' HZ1' ' A' ' 7' ' ' LYS . 0.8 OUTLIER -77.87 -39.64 42.62 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.007 1.442 . . . . 0.0 109.35 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 13' ' ' LEU . . . . . 0.518 ' HA ' ' CD2' ' B' ' 16' ' ' TYR . 2.1 tm? -65.21 -41.8 94.1 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.994 1.434 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.58 -31.4 71.44 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.02 1.45 . . . . 0.0 109.372 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -61.2 -49.45 77.13 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.953 1.408 . . . . 0.0 109.32 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 16' ' ' TYR . . . . . 0.518 ' CD2' ' HA ' ' B' ' 13' ' ' LEU . 1.0 OUTLIER -56.35 -43.08 78.76 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 125.047 1.467 . . . . 0.0 109.297 -179.769 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.83 -43.51 83.54 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.076 1.485 . . . . 0.0 109.301 -179.528 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 18' ' ' LEU . . . . . 0.423 HD13 ' HB2' ' A' ' 18' ' ' LEU . 84.5 mt -63.5 -36.94 85.44 Favored 'General case' 0 C--O 1.241 0.636 0 O-C-N 125.015 1.447 . . . . 0.0 109.29 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -68.18 -54.52 17.28 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.02 1.45 . . . . 0.0 109.392 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 13.6 m-20 -58.37 -32.53 68.66 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.006 1.441 . . . . 0.0 109.284 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -78.82 -32.17 46.12 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 124.954 1.409 . . . . 0.0 109.334 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.1 t -78.0 -38.18 23.99 Favored 'Isoleucine or valine' 0 C--O 1.239 0.526 0 O-C-N 124.905 1.378 . . . . 0.0 109.332 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.69 -21.12 64.44 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.994 1.434 . . . . 0.0 109.309 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 12.2 mtt180 -90.23 -32.94 16.36 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 124.994 1.434 . . . . 0.0 109.306 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 25' ' ' LEU . . . . . 0.422 HD11 ' CD ' ' A' ' 26' ' ' LYS . 41.3 mt -79.21 -40.63 30.24 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 124.937 1.398 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 1.4 mtpt -62.38 -27.24 68.94 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.024 1.453 . . . . 0.0 109.298 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.12 -11.76 59.73 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.018 1.449 . . . . 0.0 109.281 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 28' ' ' LEU . . . . . 0.542 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -104.24 -34.79 8.22 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.026 1.454 . . . . 0.0 109.292 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 29' ' ' VAL . . . . . 0.552 HG13 ' CD2' ' A' ' 28' ' ' LEU . 10.3 t -109.35 -63.18 1.94 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 124.975 1.422 . . . . 0.0 109.302 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.049 0 N-CA-C 109.305 -1.518 . . . . 0.0 109.305 -179.97 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . 0.484 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.239 0.542 0 CA-C-O 118.45 -0.786 . . . . 0.0 109.302 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.3 -34.85 35.02 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 125.009 1.443 . . . . 0.0 109.329 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.16 -14.79 30.45 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 125.064 1.477 . . . . 0.0 109.327 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . 0.528 HG22 ' CG2' ' B' ' 4' ' ' ILE . 1.0 OUTLIER -78.61 -45.36 25.61 Favored 'Isoleucine or valine' 0 C--O 1.24 0.596 0 O-C-N 125.05 1.469 . . . . 0.0 109.26 -179.915 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.1 -35.91 60.15 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 124.955 1.409 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.462 ' O ' ' CG ' ' A' ' 10' ' ' MET . 0.8 OUTLIER -85.87 -30.88 22.55 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.03 1.456 . . . . 0.0 109.294 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 28.8 tptt -51.0 -43.94 60.89 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.054 1.471 . . . . 0.0 109.333 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' MET . . . . . 0.493 ' HE3' HD13 ' B' ' 4' ' ' ILE . 8.3 ptp -75.93 -22.32 56.13 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.934 1.396 . . . . 0.0 109.275 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.426 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 30.4 mt-30 -73.28 -30.16 63.23 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.938 1.399 . . . . 0.0 109.263 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.462 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -79.79 -36.57 36.83 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 124.96 1.413 . . . . 0.0 109.304 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.401 ' HB3' ' HB3' ' B' ' 11' ' ' LEU . 30.7 mt -77.59 -26.86 51.08 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.964 1.415 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.436 ' HG3' ' CD1' ' B' ' 11' ' ' LEU . 13.8 mtmm -75.35 -36.35 61.0 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.978 1.424 . . . . 0.0 109.344 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.74 -41.61 64.96 Favored 'General case' 0 C--O 1.241 0.617 0 O-C-N 124.976 1.422 . . . . 0.0 109.322 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -66.7 -31.55 72.28 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.976 1.422 . . . . 0.0 109.343 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.9 t-20 -64.89 -48.31 74.66 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 124.975 1.422 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -65.05 -36.54 84.68 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.064 1.478 . . . . 0.0 109.31 -179.804 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.5 -33.95 76.14 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 124.911 1.382 . . . . 0.0 109.312 -179.463 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.4 ' HB3' ' HB3' ' B' ' 18' ' ' LEU . 42.3 mt -77.19 -44.51 29.86 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.97 1.419 . . . . 0.0 109.293 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.8 -33.83 74.5 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.945 1.403 . . . . 0.0 109.259 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 27.2 m-20 -67.08 -34.77 78.37 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 125.015 1.447 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.425 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 2.3 tt0 -80.74 -44.67 18.28 Favored 'General case' 0 C--O 1.24 0.599 0 O-C-N 125.051 1.469 . . . . 0.0 109.327 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.509 HG23 ' CG2' ' B' ' 22' ' ' VAL . 15.1 t -64.68 -32.47 58.06 Favored 'Isoleucine or valine' 0 C--O 1.24 0.602 0 O-C-N 124.951 1.407 . . . . 0.0 109.318 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -59.0 -20.7 55.52 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.956 1.41 . . . . 0.0 109.284 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -91.81 -39.82 11.55 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.047 1.467 . . . . 0.0 109.336 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.476 ' CD2' ' HB3' ' B' ' 25' ' ' LEU . 6.8 mp -72.73 -40.77 65.84 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.976 1.423 . . . . 0.0 109.292 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.581 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -59.45 -24.73 63.78 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.986 1.429 . . . . 0.0 109.258 -179.907 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -81.41 -16.06 53.3 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 124.963 1.415 . . . . 0.0 109.242 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.533 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.6 OUTLIER -106.72 -34.32 7.33 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.012 1.445 . . . . 0.0 109.317 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.463 ' C ' ' H ' ' A' ' 31' ' ' GLU . 6.3 t -105.54 -59.19 3.49 Favored 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 124.968 1.418 . . . . 0.0 109.32 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . 0.478 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -61.71 -1.5 2.73 Favored Glycine 0 C--N 1.346 1.094 0 N-CA-C 109.292 -1.523 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.463 ' H ' ' C ' ' A' ' 29' ' ' VAL . 4.2 pt-20 -43.2 133.67 3.91 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.985 1.05 . . . . 0.0 109.235 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.642 ' HE ' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.44 0 O-C-N 125.005 1.441 . . . . 0.0 109.337 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 1' ' ' MET . . . . . 0.438 ' O ' ' CD ' ' B' ' 5' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--O 1.24 0.568 0 CA-C-O 118.375 -0.821 . . . . 0.0 109.238 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.05 -42.26 65.59 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.055 1.472 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -82.33 -17.76 44.59 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 125.037 1.461 . . . . 0.0 109.245 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 4' ' ' ILE . . . . . 0.528 ' CG2' HG22 ' A' ' 4' ' ' ILE . 1.0 OUTLIER -73.3 -47.16 47.59 Favored 'Isoleucine or valine' 0 C--O 1.24 0.556 0 O-C-N 125.094 1.496 . . . . 0.0 109.336 179.929 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . 0.438 ' CD ' ' O ' ' B' ' 1' ' ' MET . 0.1 OUTLIER -53.27 -34.13 55.99 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.047 1.467 . . . . 0.0 109.276 -179.958 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -90.06 -27.37 19.74 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.97 1.419 . . . . 0.0 109.296 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 7' ' ' LYS . . . . . 0.551 ' HZ2' HD11 ' B' ' 11' ' ' LEU . 8.4 tptp -55.75 -50.63 69.86 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 124.991 1.432 . . . . 0.0 109.309 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -23.58 66.13 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.959 1.412 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 9' ' ' GLN . . . . . 0.545 ' HA ' ' CG ' ' B' ' 12' ' ' LYS . 31.8 mt-30 -79.08 -22.65 44.96 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.028 1.455 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.01 -37.84 18.52 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.024 1.453 . . . . 0.0 109.328 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.551 HD11 ' HZ2' ' B' ' 7' ' ' LYS . 22.6 mt -77.18 -28.33 53.95 Favored 'General case' 0 C--O 1.241 0.611 0 O-C-N 125.067 1.479 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 12' ' ' LYS . . . . . 0.556 ' HD3' ' CE2' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -77.7 -33.06 53.32 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.92 1.387 . . . . 0.0 109.277 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 13' ' ' LEU . . . . . 0.43 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -74.44 -43.67 55.17 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 124.97 1.419 . . . . 0.0 109.292 179.956 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -65.38 -32.13 73.6 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.968 1.418 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 7.3 t-20 -66.05 -49.55 67.27 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.04 1.462 . . . . 0.0 109.26 -179.884 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 16' ' ' TYR . . . . . 0.556 ' CE2' ' HD3' ' B' ' 12' ' ' LYS . 3.1 m-30 -59.17 -34.87 72.62 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.064 1.477 . . . . 0.0 109.287 -179.831 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.11 -36.87 61.62 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 125.042 1.464 . . . . 0.0 109.288 -179.486 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 18' ' ' LEU . . . . . 0.4 ' HB3' ' HB3' ' A' ' 18' ' ' LEU . 50.5 mt -70.46 -38.49 74.46 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 125.004 1.44 . . . . 0.0 109.291 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -67.94 -49.59 60.94 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.964 1.415 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 26.2 m-20 -64.07 -30.12 71.21 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.977 1.423 . . . . 0.0 109.338 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 55.2 tt0 -80.69 -32.36 35.93 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 125.026 1.454 . . . . 0.0 109.305 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 22' ' ' VAL . . . . . 0.509 ' CG2' HG23 ' A' ' 22' ' ' VAL . 2.1 t -77.3 -38.65 27.23 Favored 'Isoleucine or valine' 0 C--O 1.24 0.583 0 O-C-N 125.026 1.454 . . . . 0.0 109.301 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -70.04 -22.17 63.11 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.981 1.426 . . . . 0.0 109.348 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 58.1 mtt-85 -91.06 -26.71 19.03 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.995 1.434 . . . . 0.0 109.338 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 25' ' ' LEU . . . . . 0.476 ' HB3' ' CD2' ' A' ' 25' ' ' LEU . 46.2 mt -85.62 -41.38 15.27 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.005 1.44 . . . . 0.0 109.299 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 26' ' ' LYS . . . . . 0.425 ' HD2' HD21 ' A' ' 25' ' ' LEU . 18.3 mmmt -62.42 -25.13 67.79 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.002 1.439 . . . . 0.0 109.322 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 27' ' ' LYS . . . . . 0.503 ' NZ ' ' CB ' ' B' ' 27' ' ' LYS . 0.0 OUTLIER -83.27 -12.36 56.8 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.01 1.444 . . . . 0.0 109.283 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 28' ' ' LEU . . . . . 0.432 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -100.46 -35.41 9.56 Favored 'General case' 0 C--O 1.241 0.632 0 O-C-N 124.97 1.419 . . . . 0.0 109.28 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 29' ' ' VAL . . . . . 0.533 HG13 ' CD2' ' A' ' 28' ' ' LEU . 4.3 t -104.31 -66.51 1.21 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.526 0 O-C-N 125.006 1.441 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.346 1.102 0 N-CA-C 109.359 -1.496 . . . . 0.0 109.359 179.897 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . 0.469 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.574 0 CA-C-O 118.428 -0.796 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -51.65 -35.32 41.74 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.943 1.402 . . . . 0.0 109.333 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.57 -14.19 33.01 Favored 'General case' 0 C--O 1.241 0.641 0 O-C-N 124.961 1.413 . . . . 0.0 109.354 179.915 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . 0.522 HG22 ' CG2' ' B' ' 4' ' ' ILE . 1.0 OUTLIER -79.04 -45.71 24.08 Favored 'Isoleucine or valine' 0 C--O 1.239 0.552 0 O-C-N 124.951 1.407 . . . . 0.0 109.285 -179.95 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.424 ' O ' ' HG3' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -53.37 -35.55 60.41 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.026 1.454 . . . . 0.0 109.28 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.457 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 5.8 mtpt -86.7 -32.02 20.7 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.018 1.449 . . . . 0.0 109.286 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 10.1 tptt -51.16 -44.04 61.38 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.035 1.459 . . . . 0.0 109.357 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' MET . . . . . 0.425 ' HG2' ' H ' ' A' ' 8' ' ' MET . 12.6 ptm -76.5 -21.18 56.13 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 125.041 1.463 . . . . 0.0 109.312 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.457 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 25.5 mt-30 -73.91 -28.47 61.55 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.019 1.449 . . . . 0.0 109.324 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.444 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.4 OUTLIER -80.55 -39.85 27.0 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.047 1.467 . . . . 0.0 109.265 -179.938 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 38.0 mt -77.81 -26.15 49.36 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 125.057 1.473 . . . . 0.0 109.345 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.527 ' HG3' ' CZ ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -78.24 -33.19 49.89 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.04 1.463 . . . . 0.0 109.33 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.404 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -73.28 -41.42 63.64 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.013 1.445 . . . . 0.0 109.291 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.09 -30.48 70.52 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.973 1.421 . . . . 0.0 109.298 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -64.53 -48.79 73.78 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 125.014 1.446 . . . . 0.0 109.343 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . 0.527 ' CZ ' ' HG3' ' A' ' 12' ' ' LYS . 10.6 m-85 -61.41 -37.29 82.93 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.935 1.397 . . . . 0.0 109.318 -179.811 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -68.98 -33.0 72.98 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.051 1.469 . . . . 0.0 109.337 -179.56 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 22.2 mt -76.51 -44.1 36.55 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.942 1.401 . . . . 0.0 109.36 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -69.6 -33.81 73.21 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 125.031 1.457 . . . . 0.0 109.25 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 22.5 m-20 -67.67 -33.79 75.63 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.922 1.389 . . . . 0.0 109.305 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.443 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 0.2 OUTLIER -80.48 -45.94 16.7 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.916 1.385 . . . . 0.0 109.334 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 3.9 t -59.23 -32.98 49.39 Favored 'Isoleucine or valine' 0 C--O 1.239 0.528 0 O-C-N 124.998 1.436 . . . . 0.0 109.235 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -62.26 -21.92 65.58 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.076 1.485 . . . . 0.0 109.281 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 5.1 mtt-85 -90.54 -41.13 11.56 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 125.03 1.456 . . . . 0.0 109.343 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.552 ' CB ' HG21 ' B' ' 29' ' ' VAL . 6.8 mp -69.49 -38.11 77.53 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.984 1.428 . . . . 0.0 109.307 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.621 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -59.6 -22.9 62.45 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 124.929 1.393 . . . . 0.0 109.357 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 1.1 ttmt -79.41 -13.78 59.38 Favored 'General case' 0 C--O 1.241 0.605 0 O-C-N 125.109 1.506 . . . . 0.0 109.262 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -110.5 -34.47 6.31 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.995 1.434 . . . . 0.0 109.276 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.536 HG13 ' CD2' ' B' ' 28' ' ' LEU . 2.8 t -106.9 -62.17 2.24 Favored 'Isoleucine or valine' 0 C--O 1.24 0.574 0 O-C-N 124.931 1.394 . . . . 0.0 109.277 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . 0.581 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -52.64 -11.19 1.16 Allowed Glycine 0 C--N 1.344 1.005 0 N-CA-C 109.323 -1.511 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.451 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -59.75 112.07 1.68 Allowed 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.997 1.057 . . . . 0.0 109.332 179.945 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.2 mpt_? . . . . . 0 C--N 1.345 0.381 0 O-C-N 124.969 1.418 . . . . 0.0 109.365 179.96 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 1' ' ' MET . . . . . 0.529 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--O 1.239 0.503 0 CA-C-O 118.377 -0.821 . . . . 0.0 109.28 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -51.85 -36.38 48.12 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 125.019 1.45 . . . . 0.0 109.324 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.31 -16.17 29.77 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 124.993 1.433 . . . . 0.0 109.272 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 4' ' ' ILE . . . . . 0.529 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.9 OUTLIER -74.48 -46.85 41.92 Favored 'Isoleucine or valine' 0 C--O 1.239 0.545 0 O-C-N 125.03 1.457 . . . . 0.0 109.33 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . 0.436 ' H ' ' HG2' ' B' ' 5' ' ' LYS . 5.5 ptpt -55.05 -33.16 62.46 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.918 1.386 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -88.46 -27.71 21.33 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 125.011 1.445 . . . . 0.0 109.263 -179.918 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 10.3 tptm -55.59 -50.64 69.56 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.948 1.405 . . . . 0.0 109.294 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 8' ' ' MET . . . . . 0.412 ' O ' ' CG ' ' B' ' 12' ' ' LYS . 0.0 OUTLIER -63.75 -27.28 69.09 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.003 1.439 . . . . 0.0 109.353 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 9' ' ' GLN . . . . . 0.515 ' HA ' ' CG ' ' B' ' 12' ' ' LYS . 48.4 mt-30 -76.6 -24.27 53.45 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.066 1.479 . . . . 0.0 109.304 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -86.57 -37.77 17.8 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 124.944 1.402 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 77.6 mt -76.77 -29.01 55.9 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.952 1.408 . . . . 0.0 109.281 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 12' ' ' LYS . . . . . 0.554 ' HD3' ' CE2' ' B' ' 16' ' ' TYR . 0.2 OUTLIER -78.54 -31.75 47.6 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.014 1.446 . . . . 0.0 109.288 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 13' ' ' LEU . . . . . 0.449 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -77.02 -42.37 38.84 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.01 1.444 . . . . 0.0 109.349 179.932 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -66.42 -34.33 77.71 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.001 1.438 . . . . 0.0 109.371 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 7.7 t-20 -63.8 -50.36 69.25 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.044 1.465 . . . . 0.0 109.319 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 16' ' ' TYR . . . . . 0.554 ' CE2' ' HD3' ' B' ' 12' ' ' LYS . 2.8 m-30 -58.98 -35.87 73.93 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.036 1.46 . . . . 0.0 109.307 -179.807 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -73.45 -41.26 63.41 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.042 1.464 . . . . 0.0 109.298 -179.562 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 61.3 mt -66.22 -38.15 87.24 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.038 1.461 . . . . 0.0 109.333 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -66.78 -53.19 35.59 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.939 1.4 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 27.3 m-20 -62.33 -30.64 71.31 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.962 1.413 . . . . 0.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -79.12 -32.87 44.66 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.993 1.433 . . . . 0.0 109.267 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.69 -36.93 23.44 Favored 'Isoleucine or valine' 0 C--O 1.238 0.489 0 O-C-N 125.049 1.468 . . . . 0.0 109.304 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.12 -21.23 64.95 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.037 1.461 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 30.5 mtt180 -92.98 -29.52 15.81 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.051 1.469 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 25' ' ' LEU . . . . . 0.552 HD11 ' HZ2' ' A' ' 26' ' ' LYS . 76.1 mt -82.31 -38.51 24.21 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.022 1.451 . . . . 0.0 109.317 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 26' ' ' LYS . . . . . 0.445 ' HA ' ' H ' ' B' ' 30' ' ' GLY . 0.9 OUTLIER -59.19 -24.84 63.45 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 125.027 1.454 . . . . 0.0 109.261 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.11 -13.37 59.89 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 124.968 1.417 . . . . 0.0 109.333 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 28' ' ' LEU . . . . . 0.536 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -108.48 -31.98 7.59 Favored 'General case' 0 C--O 1.239 0.51 0 O-C-N 125.037 1.461 . . . . 0.0 109.419 179.916 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 29' ' ' VAL . . . . . 0.552 HG21 ' CB ' ' A' ' 25' ' ' LEU . 5.4 t -107.92 -64.91 1.55 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.561 0 O-C-N 124.986 1.429 . . . . 0.0 109.292 179.901 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.445 ' H ' ' HA ' ' B' ' 26' ' ' LYS . . . . . . . . 0 C--N 1.345 1.078 0 N-CA-C 109.338 -1.505 . . . . 0.0 109.338 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . 0.471 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 3.3 ttp . . . . . 0 C--O 1.24 0.557 0 CA-C-O 118.435 -0.793 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -51.53 -35.07 39.14 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.957 1.411 . . . . 0.0 109.238 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.85 -14.64 31.42 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.966 1.417 . . . . 0.0 109.234 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . 0.471 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -78.31 -45.46 26.46 Favored 'Isoleucine or valine' 0 C--O 1.24 0.581 0 O-C-N 124.958 1.412 . . . . 0.0 109.267 179.984 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.6 -35.85 61.31 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.022 1.452 . . . . 0.0 109.365 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.436 ' O ' ' CG ' ' A' ' 10' ' ' MET . 2.9 mtpt -86.65 -31.73 20.93 Favored 'General case' 0 C--O 1.241 0.622 0 O-C-N 124.948 1.405 . . . . 0.0 109.268 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 27.2 tptt -51.53 -44.82 62.74 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 124.926 1.391 . . . . 0.0 109.261 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' MET . . . . . 0.561 ' CE ' HD13 ' B' ' 4' ' ' ILE . 2.2 ptp -74.74 -22.19 58.94 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 124.973 1.42 . . . . 0.0 109.249 -179.934 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.42 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 28.6 mt-30 -72.76 -30.93 64.52 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.065 1.478 . . . . 0.0 109.32 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.436 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -80.18 -35.17 36.78 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 125.069 1.481 . . . . 0.0 109.283 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.411 ' CD2' ' HE3' ' B' ' 12' ' ' LYS . 11.7 mt -77.55 -26.93 51.37 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.913 1.383 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.425 ' HG3' ' CD1' ' B' ' 11' ' ' LEU . 7.5 mttt -75.74 -36.88 59.78 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.915 1.384 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.403 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -71.74 -41.47 68.44 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.038 1.461 . . . . 0.0 109.326 179.96 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -67.34 -35.86 80.25 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.019 1.449 . . . . 0.0 109.305 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.7 t-20 -61.03 -50.28 73.96 Favored 'General case' 0 C--O 1.241 0.617 0 O-C-N 124.992 1.433 . . . . 0.0 109.206 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . 0.412 ' N ' ' CD1' ' A' ' 16' ' ' TYR . 1.0 OUTLIER -65.01 -36.78 85.51 Favored 'General case' 0 C--O 1.241 0.618 0 O-C-N 124.94 1.4 . . . . 0.0 109.269 -179.752 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -68.86 -33.45 73.83 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.969 1.418 . . . . 0.0 109.331 -179.549 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 44.9 mt -77.3 -50.05 13.68 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.038 1.462 . . . . 0.0 109.251 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . 0.448 ' O ' ' CB ' ' A' ' 23' ' ' ALA . 1.6 mt-10 -59.24 -28.11 66.39 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.999 1.437 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 34.4 m-20 -71.56 -26.85 62.8 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.037 1.461 . . . . 0.0 109.335 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -87.93 -37.33 16.52 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.007 1.442 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.569 HG13 ' CD1' ' B' ' 25' ' ' LEU . 47.8 t -76.74 -42.49 33.83 Favored 'Isoleucine or valine' 0 C--O 1.24 0.596 0 O-C-N 125.055 1.472 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.448 ' CB ' ' O ' ' A' ' 19' ' ' GLU . . . -64.98 -20.14 66.34 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.973 1.42 . . . . 0.0 109.236 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 4.3 mtt85 -95.16 -14.51 24.07 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.005 1.44 . . . . 0.0 109.388 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.513 HD11 ' HZ2' ' B' ' 26' ' ' LYS . 55.2 mt -100.06 -36.78 9.23 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 124.956 1.41 . . . . 0.0 109.307 179.927 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.503 ' CG ' ' O ' ' A' ' 22' ' ' VAL . 0.2 OUTLIER -57.31 -28.73 63.33 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.028 1.455 . . . . 0.0 109.266 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 3.4 ttpp -66.28 -12.46 56.54 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.991 1.432 . . . . 0.0 109.339 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.509 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.6 OUTLIER -107.37 -32.25 7.83 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.038 1.461 . . . . 0.0 109.359 179.919 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.577 HG13 ' CD2' ' B' ' 28' ' ' LEU . 11.2 t -107.41 -67.43 1.13 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.574 0 O-C-N 125.026 1.454 . . . . 0.0 109.337 179.895 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 26' ' ' LYS . . . -52.36 -10.67 0.92 Allowed Glycine 0 C--N 1.346 1.097 0 N-CA-C 109.313 -1.515 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.451 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.7 OUTLIER -60.79 162.86 6.21 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 124.956 1.033 . . . . 0.0 109.292 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.389 0 O-C-N 125.036 1.46 . . . . 0.0 109.308 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 1' ' ' MET . . . . . 0.417 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.24 0.575 0 CA-C-O 118.408 -0.806 . . . . 0.0 109.366 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 -52.46 -35.23 51.99 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.012 1.445 . . . . 0.0 109.252 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.53 -17.32 28.82 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.061 1.475 . . . . 0.0 109.269 -179.909 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 4' ' ' ILE . . . . . 0.561 HD13 ' CE ' ' A' ' 8' ' ' MET . 1.0 OUTLIER -74.17 -46.82 43.75 Favored 'Isoleucine or valine' 0 C--O 1.24 0.57 0 O-C-N 125.0 1.437 . . . . 0.0 109.348 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . 0.407 ' HG2' ' O ' ' B' ' 1' ' ' MET . 0.0 OUTLIER -54.88 -33.64 62.17 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.95 1.407 . . . . 0.0 109.307 -179.927 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 3.3 mttm -89.01 -27.78 20.64 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.009 1.443 . . . . 0.0 109.385 179.893 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 20.0 tptt -55.7 -48.62 74.81 Favored 'General case' 0 C--O 1.241 0.63 0 O-C-N 124.931 1.394 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 8' ' ' MET . . . . . 0.451 ' CE ' HD13 ' A' ' 4' ' ' ILE . 0.0 OUTLIER -66.62 -25.51 66.63 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.994 1.434 . . . . 0.0 109.388 179.959 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 40.8 mt-30 -79.11 -24.19 43.57 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 125.007 1.442 . . . . 0.0 109.324 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -80.6 -39.33 27.71 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.004 1.44 . . . . 0.0 109.3 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.425 ' CD1' ' HG3' ' A' ' 12' ' ' LYS . 10.1 mt -77.14 -27.23 53.82 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.045 1.466 . . . . 0.0 109.322 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 12' ' ' LYS . . . . . 0.411 ' HE3' ' CD2' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -76.84 -33.01 57.94 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.968 1.418 . . . . 0.0 109.323 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 13' ' ' LEU . . . . . 0.442 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.31 -45.43 39.76 Favored 'General case' 0 C--O 1.239 0.516 0 O-C-N 125.014 1.446 . . . . 0.0 109.292 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -62.1 -32.42 72.98 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 125.017 1.448 . . . . 0.0 109.255 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.9 t-20 -63.98 -50.56 68.08 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.117 1.511 . . . . 0.0 109.257 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 16' ' ' TYR . . . . . . . . . . . . . 3.7 m-85 -61.51 -33.52 73.94 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.016 1.447 . . . . 0.0 109.272 -179.776 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -73.03 -35.26 66.72 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.024 1.453 . . . . 0.0 109.298 -179.505 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 56.8 mt -71.41 -37.27 71.52 Favored 'General case' 0 C--O 1.239 0.527 0 O-C-N 124.996 1.435 . . . . 0.0 109.365 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.71 -49.89 64.58 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.027 1.454 . . . . 0.0 109.261 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 20' ' ' ASN . . . . . 0.451 ' O ' ' CD ' ' B' ' 24' ' ' ARG . 20.5 m-80 -62.8 -31.87 72.94 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.002 1.439 . . . . 0.0 109.343 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -78.99 -29.78 43.94 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.994 1.433 . . . . 0.0 109.284 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 22' ' ' VAL . . . . . 0.423 ' CG2' HG22 ' A' ' 22' ' ' VAL . 2.3 t -78.1 -43.32 27.89 Favored 'Isoleucine or valine' 0 C--O 1.239 0.519 0 O-C-N 124.961 1.413 . . . . 0.0 109.341 179.911 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.18 -17.8 63.85 Favored 'General case' 0 C--O 1.241 0.605 0 O-C-N 125.034 1.459 . . . . 0.0 109.264 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 24' ' ' ARG . . . . . 0.451 ' CD ' ' O ' ' B' ' 20' ' ' ASN . 0.0 OUTLIER -94.05 -24.72 17.49 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.004 1.44 . . . . 0.0 109.368 -180.0 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 25' ' ' LEU . . . . . 0.569 ' CD1' HG13 ' A' ' 22' ' ' VAL . 38.2 mt -87.41 -38.38 16.19 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.94 1.4 . . . . 0.0 109.341 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 26' ' ' LYS . . . . . 0.595 ' HA ' ' CE ' ' B' ' 26' ' ' LYS . 0.0 OUTLIER -63.35 -25.2 68.19 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.962 1.414 . . . . 0.0 109.303 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.18 -11.82 59.7 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 124.953 1.408 . . . . 0.0 109.325 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 28' ' ' LEU . . . . . 0.577 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.65 -34.32 7.77 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 125.003 1.439 . . . . 0.0 109.292 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 29' ' ' VAL . . . . . 0.509 HG13 ' CD2' ' A' ' 28' ' ' LEU . 6.2 t -107.8 -60.18 3.0 Favored 'Isoleucine or valine' 0 C--O 1.24 0.569 0 O-C-N 124.986 1.429 . . . . 0.0 109.321 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.346 1.108 0 N-CA-C 109.264 -1.534 . . . . 0.0 109.264 -179.947 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . 0.458 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.24 0.567 0 CA-C-O 118.415 -0.802 . . . . 0.0 109.285 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -52.45 -34.98 51.23 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 124.953 1.408 . . . . 0.0 109.32 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.46 -14.15 33.37 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.965 1.415 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . 0.458 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -78.75 -45.67 24.94 Favored 'Isoleucine or valine' 0 C--O 1.24 0.591 0 O-C-N 125.008 1.443 . . . . 0.0 109.369 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.34 -35.48 60.28 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.976 1.423 . . . . 0.0 109.308 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.454 ' O ' ' CG ' ' A' ' 10' ' ' MET . 3.4 mtpp -85.59 -31.92 22.37 Favored 'General case' 0 C--O 1.239 0.506 0 O-C-N 124.913 1.383 . . . . 0.0 109.299 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 15.5 tptm -50.92 -43.82 60.06 Favored 'General case' 0 C--O 1.239 0.516 0 O-C-N 125.051 1.47 . . . . 0.0 109.293 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -76.17 -20.56 57.43 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.944 1.402 . . . . 0.0 109.273 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.423 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 28.1 mt-30 -76.07 -28.6 57.67 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.041 1.463 . . . . 0.0 109.346 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.454 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.4 OUTLIER -79.33 -36.47 39.46 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.933 1.396 . . . . 0.0 109.343 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.572 ' CD2' ' HD3' ' B' ' 12' ' ' LYS . 31.4 mt -76.9 -28.95 55.52 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.914 1.384 . . . . 0.0 109.295 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.606 ' HE2' ' HZ3' ' B' ' 7' ' ' LYS . 0.3 OUTLIER -76.21 -33.62 59.26 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.965 1.416 . . . . 0.0 109.305 -179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.404 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -70.76 -39.41 73.27 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.06 1.475 . . . . 0.0 109.315 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -69.93 -30.79 68.28 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.999 1.437 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.9 t-20 -63.23 -48.57 77.71 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 125.007 1.442 . . . . 0.0 109.281 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -61.57 -37.2 82.96 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.025 1.453 . . . . 0.0 109.248 -179.783 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.77 -33.38 70.72 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 124.997 1.436 . . . . 0.0 109.321 -179.529 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.438 ' HB2' HD13 ' B' ' 18' ' ' LEU . 47.1 mt -76.06 -45.07 36.01 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 124.959 1.412 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -62.86 -35.56 80.37 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.016 1.447 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.493 ' O ' ' CD ' ' A' ' 24' ' ' ARG . 40.4 m-20 -69.75 -26.51 64.34 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 125.037 1.461 . . . . 0.0 109.315 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -83.01 -34.79 26.22 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.997 1.436 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 65.0 t -78.44 -42.06 25.99 Favored 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 125.008 1.443 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -67.46 -16.72 64.37 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.024 1.452 . . . . 0.0 109.245 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . 0.493 ' CD ' ' O ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -97.77 -25.57 15.02 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 124.986 1.429 . . . . 0.0 109.334 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 54.9 mt -88.31 -35.22 17.34 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 124.967 1.417 . . . . 0.0 109.277 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.547 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -59.47 -25.58 64.53 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.018 1.449 . . . . 0.0 109.305 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 1.8 ttmm -78.68 -12.56 60.03 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.039 1.462 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.558 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -108.95 -34.27 6.68 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.977 1.423 . . . . 0.0 109.357 179.925 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.555 HG13 ' CD2' ' B' ' 28' ' ' LEU . 6.8 t -109.27 -62.12 2.27 Favored 'Isoleucine or valine' 0 C--O 1.239 0.54 0 O-C-N 125.031 1.457 . . . . 0.0 109.342 179.93 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . 0.513 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -52.57 -10.05 0.85 Allowed Glycine 0 C--N 1.346 1.115 0 N-CA-C 109.343 -1.503 . . . . 0.0 109.343 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.461 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -58.85 159.16 7.22 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 124.984 1.049 . . . . 0.0 109.338 179.923 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.346 0.417 0 O-C-N 125.004 1.44 . . . . 0.0 109.335 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 1' ' ' MET . . . . . 0.548 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 7.3 ttp . . . . . 0 C--O 1.239 0.524 0 CA-C-O 118.423 -0.799 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 2' ' ' ASP . . . . . 0.465 ' HA ' ' CD ' ' B' ' 5' ' ' LYS . 1.2 m-20 -47.73 -26.44 1.57 Allowed 'General case' 0 C--O 1.24 0.587 0 O-C-N 124.985 1.428 . . . . 0.0 109.256 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -101.76 -20.41 14.96 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 125.029 1.456 . . . . 0.0 109.265 -179.936 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 4' ' ' ILE . . . . . 0.548 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.8 OUTLIER -73.03 -43.4 58.63 Favored 'Isoleucine or valine' 0 C--O 1.239 0.501 0 O-C-N 124.972 1.42 . . . . 0.0 109.306 -179.952 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . 0.465 ' CD ' ' HA ' ' B' ' 2' ' ' ASP . 0.0 OUTLIER -59.98 -32.04 70.47 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.02 1.45 . . . . 0.0 109.306 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 9.9 mttt -90.11 -27.79 19.41 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 125.027 1.454 . . . . 0.0 109.344 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 7' ' ' LYS . . . . . 0.606 ' HZ3' ' HE2' ' A' ' 12' ' ' LYS . 8.6 tptp -57.94 -49.22 77.52 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 124.982 1.426 . . . . 0.0 109.24 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 8' ' ' MET . . . . . 0.417 ' O ' ' HB2' ' B' ' 12' ' ' LYS . 0.0 OUTLIER -63.75 -25.01 68.0 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.071 1.482 . . . . 0.0 109.302 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 53.9 mt-30 -83.31 -22.6 32.88 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.968 1.418 . . . . 0.0 109.256 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -79.32 -36.76 39.06 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.971 1.419 . . . . 0.0 109.307 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.457 ' CD1' ' HG2' ' A' ' 12' ' ' LYS . 58.8 mt -77.71 -28.0 50.82 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.04 1.463 . . . . 0.0 109.283 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 12' ' ' LYS . . . . . 0.572 ' HD3' ' CD2' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -78.12 -39.16 42.11 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 124.979 1.425 . . . . 0.0 109.4 179.933 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 13' ' ' LEU . . . . . 0.527 ' HA ' ' CD2' ' B' ' 16' ' ' TYR . 1.5 tm? -66.83 -40.94 88.13 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.013 1.446 . . . . 0.0 109.375 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.37 -31.0 70.06 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.976 1.423 . . . . 0.0 109.39 179.91 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.0 t-20 -63.33 -48.57 77.47 Favored 'General case' 0 C--O 1.239 0.521 0 O-C-N 125.031 1.457 . . . . 0.0 109.334 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 16' ' ' TYR . . . . . 0.527 ' CD2' ' HA ' ' B' ' 13' ' ' LEU . 1.3 m-85 -58.21 -39.77 79.87 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.977 1.423 . . . . 0.0 109.255 -179.816 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -70.43 -39.14 74.58 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 124.965 1.415 . . . . 0.0 109.356 -179.547 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 18' ' ' LEU . . . . . 0.438 HD13 ' HB2' ' A' ' 18' ' ' LEU . 77.4 mt -69.32 -37.26 77.66 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.033 1.458 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -69.95 -50.88 37.57 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.995 1.435 . . . . 0.0 109.324 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 11.3 m-80 -61.73 -30.45 70.78 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.033 1.458 . . . . 0.0 109.355 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -81.0 -32.97 34.03 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 124.905 1.378 . . . . 0.0 109.331 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.39 -37.69 25.56 Favored 'Isoleucine or valine' 0 C--O 1.24 0.566 0 O-C-N 125.009 1.443 . . . . 0.0 109.261 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.8 -20.27 63.47 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.969 1.418 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -90.03 -27.55 19.65 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.027 1.454 . . . . 0.0 109.249 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 25' ' ' LEU . . . . . 0.455 HD11 ' HZ2' ' A' ' 26' ' ' LYS . 34.7 mt -86.63 -39.01 16.52 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 125.015 1.447 . . . . 0.0 109.313 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 mtpt -63.3 -25.34 68.26 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.001 1.438 . . . . 0.0 109.314 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.99 -10.42 59.71 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.036 1.46 . . . . 0.0 109.299 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 28' ' ' LEU . . . . . 0.555 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.32 -35.08 7.65 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 125.05 1.469 . . . . 0.0 109.23 -179.918 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 29' ' ' VAL . . . . . 0.558 HG13 ' CD2' ' A' ' 28' ' ' LEU . 12.1 t -108.23 -64.8 1.58 Allowed 'Isoleucine or valine' 0 C--O 1.241 0.628 0 O-C-N 124.94 1.4 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.074 0 N-CA-C 109.264 -1.535 . . . . 0.0 109.264 -179.995 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . 0.479 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 2.9 ttp . . . . . 0 C--O 1.241 0.608 0 CA-C-O 118.397 -0.811 . . . . 0.0 109.23 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -52.55 -35.28 53.35 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.993 1.433 . . . . 0.0 109.319 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.33 -14.56 32.87 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.0 1.437 . . . . 0.0 109.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . 0.684 HD13 ' HE3' ' B' ' 8' ' ' MET . 0.9 OUTLIER -76.73 -46.05 31.25 Favored 'Isoleucine or valine' 0 C--O 1.24 0.555 0 O-C-N 125.009 1.443 . . . . 0.0 109.278 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.404 ' O ' ' HG3' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -54.9 -34.55 63.19 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 124.98 1.425 . . . . 0.0 109.302 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.439 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -86.82 -32.69 20.17 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.027 1.454 . . . . 0.0 109.282 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . 0.422 ' HG2' ' HZ2' ' A' ' 7' ' ' LYS . 7.1 tptp -52.57 -49.54 64.77 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.03 1.456 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 7.3 ptt? -68.89 -25.95 64.87 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.992 1.433 . . . . 0.0 109.281 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.439 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 23.6 mt-30 -74.14 -25.67 59.88 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.996 1.435 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.2 mtt -79.69 -39.49 31.16 Favored 'General case' 0 C--O 1.241 0.612 0 O-C-N 124.966 1.416 . . . . 0.0 109.258 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.56 ' CD1' ' HG2' ' B' ' 12' ' ' LYS . 23.1 mt -77.71 -26.8 50.39 Favored 'General case' 0 C--O 1.241 0.636 0 O-C-N 124.935 1.397 . . . . 0.0 109.322 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.515 ' HG2' ' CZ ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -76.15 -30.9 58.32 Favored 'General case' 0 C--O 1.241 0.617 0 O-C-N 124.944 1.402 . . . . 0.0 109.257 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.62 -41.42 46.0 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 124.973 1.421 . . . . 0.0 109.338 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -66.94 -31.42 71.98 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.005 1.441 . . . . 0.0 109.26 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 7.3 t-20 -62.52 -49.17 76.38 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.982 1.426 . . . . 0.0 109.35 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . 0.515 ' CZ ' ' HG2' ' A' ' 12' ' ' LYS . 7.3 m-30 -61.66 -36.93 82.23 Favored 'General case' 0 C--O 1.241 0.628 0 O-C-N 125.048 1.468 . . . . 0.0 109.277 -179.794 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.36 -33.77 69.86 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.967 1.417 . . . . 0.0 109.288 -179.548 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.439 ' HB2' HD13 ' B' ' 18' ' ' LEU . 41.7 mt -76.73 -44.51 33.01 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 124.925 1.391 . . . . 0.0 109.251 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.14 -36.03 80.56 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.038 1.461 . . . . 0.0 109.26 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 17.9 m-20 -70.17 -26.8 64.08 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.987 1.429 . . . . 0.0 109.242 -179.891 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 -83.61 -37.51 22.79 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.034 1.459 . . . . 0.0 109.287 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 52.9 t -77.77 -37.53 23.98 Favored 'Isoleucine or valine' 0 C--O 1.24 0.579 0 O-C-N 124.988 1.43 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.74 -25.21 66.39 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.005 1.44 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.4 mtp180 -88.15 -28.87 20.96 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.004 1.44 . . . . 0.0 109.294 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.572 ' CD2' ' HB ' ' B' ' 29' ' ' VAL . 72.5 mt -82.71 -37.33 24.88 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.989 1.431 . . . . 0.0 109.267 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.55 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.87 -23.5 60.98 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.977 1.423 . . . . 0.0 109.351 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -79.11 -10.01 59.71 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.018 1.449 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.472 HD22 HG13 ' B' ' 29' ' ' VAL . 0.2 OUTLIER -111.33 -36.11 5.66 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 124.974 1.421 . . . . 0.0 109.312 -179.956 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.477 ' C ' ' H ' ' A' ' 31' ' ' GLU . 7.2 t -109.71 -58.36 3.73 Favored 'Isoleucine or valine' 0 C--O 1.24 0.561 0 O-C-N 125.085 1.491 . . . . 0.0 109.307 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . 0.547 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -54.35 -7.56 0.91 Allowed Glycine 0 C--N 1.346 1.107 0 N-CA-C 109.321 -1.512 . . . . 0.0 109.321 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.477 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.0 OUTLIER -78.84 104.72 9.67 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.999 1.058 . . . . 0.0 109.329 179.947 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.616 ' CD ' ' H ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.404 0 O-C-N 124.991 1.432 . . . . 0.0 109.283 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 1' ' ' MET . . . . . 0.51 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 3.8 ttm . . . . . 0 C--O 1.239 0.538 0 CA-C-O 118.441 -0.79 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -53.0 -34.31 55.68 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.967 1.417 . . . . 0.0 109.334 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.99 -14.0 30.15 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.931 1.394 . . . . 0.0 109.332 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 4' ' ' ILE . . . . . 0.51 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.6 OUTLIER -74.03 -47.49 42.01 Favored 'Isoleucine or valine' 0 C--O 1.24 0.571 0 O-C-N 125.012 1.445 . . . . 0.0 109.298 179.98 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . 0.461 ' CE ' ' C ' ' B' ' 1' ' ' MET . 0.0 OUTLIER -58.13 -31.74 67.48 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.983 1.427 . . . . 0.0 109.289 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -86.66 -29.31 22.59 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 124.954 1.409 . . . . 0.0 109.309 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 14.9 tptm -55.27 -45.83 76.14 Favored 'General case' 0 C--O 1.239 0.521 0 O-C-N 124.961 1.413 . . . . 0.0 109.32 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 8' ' ' MET . . . . . 0.684 ' HE3' HD13 ' A' ' 4' ' ' ILE . 4.0 ptp -69.47 -22.79 63.6 Favored 'General case' 0 C--O 1.238 0.485 0 O-C-N 125.076 1.485 . . . . 0.0 109.377 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 31.3 mt-30 -81.42 -24.7 36.73 Favored 'General case' 0 C--O 1.241 0.636 0 O-C-N 125.039 1.462 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.19 -37.98 27.79 Favored 'General case' 0 C--O 1.239 0.503 0 O-C-N 125.019 1.449 . . . . 0.0 109.263 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 71.0 mt -77.45 -26.02 51.1 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 125.025 1.453 . . . . 0.0 109.353 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 12' ' ' LYS . . . . . 0.56 ' HG2' ' CD1' ' A' ' 11' ' ' LEU . 2.4 mmtp -77.51 -37.22 51.49 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 124.996 1.435 . . . . 0.0 109.272 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 13' ' ' LEU . . . . . 0.501 ' HA ' ' CD2' ' B' ' 16' ' ' TYR . 0.7 OUTLIER -70.17 -43.64 70.41 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.003 1.44 . . . . 0.0 109.274 -179.953 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.41 -34.57 78.03 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 124.963 1.415 . . . . 0.0 109.337 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.8 t-20 -60.35 -49.56 77.1 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 125.054 1.472 . . . . 0.0 109.297 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 16' ' ' TYR . . . . . 0.501 ' CD2' ' HA ' ' B' ' 13' ' ' LEU . 2.7 m-85 -56.19 -43.32 78.34 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 125.001 1.438 . . . . 0.0 109.293 -179.785 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.08 -42.16 89.74 Favored 'General case' 0 C--O 1.241 0.643 0 O-C-N 125.031 1.457 . . . . 0.0 109.226 -179.51 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 18' ' ' LEU . . . . . 0.439 HD13 ' HB2' ' A' ' 18' ' ' LEU . 83.7 mt -66.05 -37.42 85.8 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.961 1.413 . . . . 0.0 109.339 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -68.21 -52.77 30.49 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.998 1.436 . . . . 0.0 109.27 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 12.6 m-20 -60.96 -32.88 72.41 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.016 1.447 . . . . 0.0 109.285 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 47.9 tt0 -77.5 -31.52 53.63 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.995 1.434 . . . . 0.0 109.23 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.1 t -79.12 -37.29 19.19 Favored 'Isoleucine or valine' 0 C--O 1.24 0.587 0 O-C-N 124.973 1.421 . . . . 0.0 109.318 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.95 -21.1 63.29 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.001 1.438 . . . . 0.0 109.326 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 36.8 mtt85 -90.35 -30.53 17.38 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.977 1.423 . . . . 0.0 109.292 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 25' ' ' LEU . . . . . 0.469 ' CB ' HD13 ' A' ' 25' ' ' LEU . 62.3 mt -82.24 -38.61 24.23 Favored 'General case' 0 C--O 1.241 0.607 0 O-C-N 124.925 1.39 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 26' ' ' LYS . . . . . 0.558 ' HA ' ' H ' ' B' ' 30' ' ' GLY . 1.9 mmpt? -59.28 -21.89 60.35 Favored 'General case' 0 C--O 1.241 0.637 0 O-C-N 124.976 1.423 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.43 -9.61 59.36 Favored 'General case' 0 C--O 1.239 0.522 0 O-C-N 124.952 1.407 . . . . 0.0 109.334 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 28' ' ' LEU . . . . . 0.459 HD22 HG13 ' A' ' 29' ' ' VAL . 0.2 OUTLIER -111.93 -36.34 5.43 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 125.03 1.456 . . . . 0.0 109.282 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 29' ' ' VAL . . . . . 0.572 ' HB ' ' CD2' ' A' ' 25' ' ' LEU . 6.5 t -109.37 -58.79 3.56 Favored 'Isoleucine or valine' 0 C--O 1.241 0.626 0 O-C-N 125.03 1.456 . . . . 0.0 109.378 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.558 ' H ' ' HA ' ' B' ' 26' ' ' LYS . . . . . . . . 0 C--N 1.345 1.054 0 N-CA-C 109.307 -1.517 . . . . 0.0 109.307 179.941 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . 0.499 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 3.4 ttp . . . . . 0 C--O 1.239 0.546 0 CA-C-O 118.407 -0.806 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -52.01 -35.99 48.52 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 124.943 1.402 . . . . 0.0 109.342 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.21 -14.31 33.69 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 124.962 1.414 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . 0.499 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 0.9 OUTLIER -77.33 -46.35 28.33 Favored 'Isoleucine or valine' 0 C--O 1.24 0.597 0 O-C-N 124.924 1.39 . . . . 0.0 109.284 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.15 -34.6 63.92 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 124.989 1.43 . . . . 0.0 109.239 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.476 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 11.0 mmmm -86.25 -31.15 21.82 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 124.979 1.425 . . . . 0.0 109.311 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.8 tppp? -52.88 -52.55 57.07 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.024 1.453 . . . . 0.0 109.223 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' MET . . . . . 0.488 ' O ' ' HB3' ' A' ' 12' ' ' LYS . 5.3 ptt? -67.54 -27.96 67.4 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.014 1.446 . . . . 0.0 109.385 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.476 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 19.5 mt-30 -75.66 -25.75 57.06 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.013 1.445 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.444 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.7 OUTLIER -81.12 -41.77 21.97 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 125.101 1.5 . . . . 0.0 109.279 -179.965 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 92.6 mt -78.27 -25.19 46.65 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.063 1.477 . . . . 0.0 109.299 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.52 ' HD3' ' CE2' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -76.1 -32.1 59.03 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 124.996 1.435 . . . . 0.0 109.302 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -76.79 -43.18 37.82 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.05 1.469 . . . . 0.0 109.313 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.39 -30.89 71.36 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.013 1.446 . . . . 0.0 109.324 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 8.1 t-20 -62.11 -49.84 74.31 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 125.021 1.451 . . . . 0.0 109.319 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . 0.52 ' CE2' ' HD3' ' A' ' 12' ' ' LYS . 9.1 m-30 -60.54 -37.12 80.19 Favored 'General case' 0 C--O 1.241 0.616 0 O-C-N 125.007 1.442 . . . . 0.0 109.232 -179.77 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.35 -34.03 70.11 Favored 'General case' 0 C--O 1.24 0.591 0 O-C-N 124.921 1.388 . . . . 0.0 109.331 -179.566 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.42 ' HB2' HD13 ' B' ' 18' ' ' LEU . 29.7 mt -77.15 -45.54 26.42 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 124.989 1.431 . . . . 0.0 109.33 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -63.85 -37.4 87.24 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.003 1.44 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 23.4 m-20 -68.79 -28.4 66.73 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.023 1.452 . . . . 0.0 109.226 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -83.4 -39.05 21.14 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 125.041 1.463 . . . . 0.0 109.286 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.407 ' CG2' HG23 ' B' ' 22' ' ' VAL . 40.9 t -76.43 -39.49 33.75 Favored 'Isoleucine or valine' 0 C--O 1.24 0.581 0 O-C-N 125.005 1.441 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.63 -23.17 66.13 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 124.958 1.411 . . . . 0.0 109.288 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 25.9 mtt-85 -89.95 -28.13 19.35 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 125.025 1.453 . . . . 0.0 109.255 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.403 HD13 ' HB3' ' B' ' 25' ' ' LEU . 71.2 mt -84.91 -36.74 21.27 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.96 1.413 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.556 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.4 -27.16 64.02 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.996 1.435 . . . . 0.0 109.254 -179.944 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -79.57 -11.7 59.87 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.96 1.413 . . . . 0.0 109.317 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.555 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -107.53 -34.56 7.0 Favored 'General case' 0 C--O 1.241 0.633 0 O-C-N 125.025 1.453 . . . . 0.0 109.272 -179.955 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.54 HG13 ' CD2' ' B' ' 28' ' ' LEU . 6.2 t -110.22 -63.31 1.93 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 124.926 1.391 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . 0.405 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -53.25 -8.54 0.75 Allowed Glycine 0 CA--C 1.531 1.055 0 N-CA-C 109.24 -1.544 . . . . 0.0 109.24 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.498 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.3 tt0 -58.71 156.38 11.11 Favored 'General case' 0 C--O 1.238 0.482 0 O-C-N 125.022 1.072 . . . . 0.0 109.235 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.4 0 O-C-N 125.012 1.445 . . . . 0.0 109.344 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 1' ' ' MET . . . . . 0.591 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--O 1.24 0.559 0 CA-C-O 118.417 -0.801 . . . . 0.0 109.308 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 2' ' ' ASP . . . . . 0.456 ' HA ' ' CD ' ' B' ' 5' ' ' LYS . 0.4 OUTLIER -46.88 -26.7 1.04 Allowed 'General case' 0 C--O 1.239 0.537 0 O-C-N 125.002 1.439 . . . . 0.0 109.309 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -102.27 -19.95 14.84 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 124.969 1.418 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 4' ' ' ILE . . . . . 0.591 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.8 OUTLIER -73.46 -43.13 56.15 Favored 'Isoleucine or valine' 0 C--O 1.24 0.557 0 O-C-N 125.011 1.444 . . . . 0.0 109.321 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . 0.456 ' CD ' ' HA ' ' B' ' 2' ' ' ASP . 0.0 OUTLIER -60.62 -31.79 70.95 Favored 'General case' 0 C--O 1.241 0.612 0 O-C-N 125.03 1.456 . . . . 0.0 109.279 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 6' ' ' LYS . . . . . 0.414 ' O ' ' CG ' ' B' ' 10' ' ' MET . 22.4 mttt -89.69 -27.04 20.37 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.031 1.457 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 7.7 tptt -55.21 -50.92 68.17 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 124.956 1.41 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 8' ' ' MET . . . . . 0.428 ' O ' ' HB3' ' B' ' 12' ' ' LYS . 0.0 OUTLIER -64.51 -26.08 68.27 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.074 1.484 . . . . 0.0 109.224 -179.883 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 58.6 mt-30 -80.14 -23.55 41.05 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 125.027 1.454 . . . . 0.0 109.266 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 10' ' ' MET . . . . . 0.414 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.4 OUTLIER -81.0 -41.88 22.04 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.965 1.416 . . . . 0.0 109.294 -179.976 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 5.7 mt -78.3 -24.63 46.61 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 125.016 1.447 . . . . 0.0 109.302 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 12' ' ' LYS . . . . . 0.539 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.1 OUTLIER -75.79 -33.21 60.13 Favored 'General case' 0 C--O 1.241 0.62 0 O-C-N 124.98 1.425 . . . . 0.0 109.245 -179.952 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 13' ' ' LEU . . . . . 0.428 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.1 OUTLIER -76.05 -44.22 40.12 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 124.998 1.436 . . . . 0.0 109.336 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -63.7 -33.13 74.96 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.019 1.449 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 4.8 t-20 -60.99 -49.9 75.58 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.94 1.4 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 16' ' ' TYR . . . . . 0.539 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 8.3 m-30 -59.94 -37.14 78.66 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.008 1.442 . . . . 0.0 109.328 -179.85 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.59 -39.99 70.19 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.947 1.405 . . . . 0.0 109.327 -179.598 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 18' ' ' LEU . . . . . 0.42 HD13 ' HB2' ' A' ' 18' ' ' LEU . 77.8 mt -67.67 -38.37 83.67 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 125.024 1.452 . . . . 0.0 109.26 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 2.7 tm-20 -66.12 -53.08 42.35 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.06 1.475 . . . . 0.0 109.334 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 25.9 m-20 -61.66 -29.87 70.35 Favored 'General case' 0 C--O 1.239 0.505 0 O-C-N 125.015 1.447 . . . . 0.0 109.343 179.926 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 37.3 tt0 -80.0 -32.41 39.7 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.029 1.456 . . . . 0.0 109.232 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 22' ' ' VAL . . . . . 0.407 HG23 ' CG2' ' A' ' 22' ' ' VAL . 2.0 t -77.54 -38.7 26.42 Favored 'Isoleucine or valine' 0 C--O 1.24 0.58 0 O-C-N 125.014 1.446 . . . . 0.0 109.278 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.25 -21.37 63.92 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.965 1.416 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 -89.6 -26.85 20.57 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 125.026 1.454 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 25' ' ' LEU . . . . . 0.495 HD11 ' CD ' ' A' ' 26' ' ' LYS . 39.7 mt -85.46 -39.33 17.63 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.957 1.411 . . . . 0.0 109.27 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 2.5 mmpt? -62.02 -26.61 68.34 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 124.984 1.428 . . . . 0.0 109.299 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 1.5 ttmm -80.52 -11.05 59.72 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.918 1.386 . . . . 0.0 109.333 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 28' ' ' LEU . . . . . 0.54 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -107.28 -34.29 7.15 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.996 1.435 . . . . 0.0 109.279 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 29' ' ' VAL . . . . . 0.555 HG13 ' CD2' ' A' ' 28' ' ' LEU . 7.7 t -109.82 -64.3 1.71 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.573 0 O-C-N 124.978 1.424 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.346 1.101 0 N-CA-C 109.324 -1.51 . . . . 0.0 109.324 179.997 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . 0.539 ' HE2' ' CG ' ' A' ' 5' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--O 1.239 0.523 0 CA-C-O 118.399 -0.81 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -51.95 -40.06 60.23 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.078 1.486 . . . . 0.0 109.291 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -86.14 -15.58 40.62 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.989 1.43 . . . . 0.0 109.304 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . 0.551 ' CG2' HG22 ' B' ' 4' ' ' ILE . 1.0 OUTLIER -77.56 -45.73 28.47 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 125.029 1.456 . . . . 0.0 109.268 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.539 ' CG ' ' HE2' ' A' ' 1' ' ' MET . 0.2 OUTLIER -52.75 -35.54 56.33 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.011 1.445 . . . . 0.0 109.263 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.507 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 2.6 mtpp -84.93 -31.86 23.4 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.03 1.456 . . . . 0.0 109.296 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -51.58 -50.16 60.68 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.983 1.427 . . . . 0.0 109.346 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' MET . . . . . 0.495 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 6.1 ptt? -70.21 -26.33 63.82 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.99 1.431 . . . . 0.0 109.287 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.507 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 13.0 mt-30 -75.46 -27.22 58.8 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.98 1.425 . . . . 0.0 109.313 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.417 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.2 OUTLIER -81.77 -41.68 20.82 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.035 1.459 . . . . 0.0 109.241 -179.94 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.422 ' CD1' ' HB2' ' B' ' 12' ' ' LYS . 86.0 mt -77.62 -25.61 49.92 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 124.963 1.415 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.549 ' HD3' ' CE2' ' A' ' 16' ' ' TYR . 5.3 tmmm? -76.94 -32.31 57.25 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.993 1.433 . . . . 0.0 109.307 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -80.1 -43.84 21.03 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.977 1.423 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -62.36 -31.87 72.58 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.952 1.407 . . . . 0.0 109.292 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 7.1 t-20 -63.32 -50.83 68.49 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 125.061 1.475 . . . . 0.0 109.37 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . 0.549 ' CE2' ' HD3' ' A' ' 12' ' ' LYS . 4.4 m-30 -62.01 -37.66 85.7 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.97 1.419 . . . . 0.0 109.289 -179.822 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -67.59 -33.23 74.59 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.06 1.475 . . . . 0.0 109.264 -179.513 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.411 ' HB2' HD13 ' B' ' 18' ' ' LEU . 22.3 mt -76.63 -45.98 27.81 Favored 'General case' 0 C--O 1.241 0.619 0 O-C-N 124.956 1.41 . . . . 0.0 109.289 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . 0.416 ' O ' ' HB2' ' A' ' 23' ' ' ALA . 0.2 OUTLIER -68.93 -31.81 70.96 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.953 1.408 . . . . 0.0 109.271 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 32.0 m-20 -71.03 -33.3 70.19 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.99 1.431 . . . . 0.0 109.292 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.411 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 3.6 tt0 -81.92 -44.45 16.76 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.981 1.426 . . . . 0.0 109.341 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.426 ' O ' ' HB2' ' A' ' 26' ' ' LYS . 6.2 t -65.52 -32.63 59.04 Favored 'Isoleucine or valine' 0 C--O 1.239 0.531 0 O-C-N 124.986 1.429 . . . . 0.0 109.335 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . 0.416 ' HB2' ' O ' ' A' ' 19' ' ' GLU . . . -58.69 -20.43 48.47 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 125.063 1.477 . . . . 0.0 109.311 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 1.7 mtp180 -91.64 -40.54 11.25 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.0 1.437 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.468 ' O ' ' N ' ' A' ' 29' ' ' VAL . 6.7 mp -73.1 -39.27 65.95 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 125.055 1.472 . . . . 0.0 109.284 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.639 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.54 -29.92 66.7 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.998 1.436 . . . . 0.0 109.284 -179.954 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.19 -13.77 56.62 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.96 1.412 . . . . 0.0 109.213 -179.921 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.548 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.4 OUTLIER -103.92 -30.88 10.04 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 124.962 1.414 . . . . 0.0 109.31 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.534 HG13 ' CD2' ' B' ' 28' ' ' LEU . 8.4 t -112.07 -58.82 3.45 Favored 'Isoleucine or valine' 0 C--O 1.239 0.516 0 O-C-N 124.965 1.416 . . . . 0.0 109.236 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -62.8 1.16 1.84 Allowed Glycine 0 C--N 1.345 1.058 0 N-CA-C 109.29 -1.524 . . . . 0.0 109.29 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.498 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.4 pt-20 -43.67 146.69 0.51 Allowed 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.979 1.046 . . . . 0.0 109.265 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.412 HH11 ' HD2' ' A' ' 32' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.346 0.431 0 O-C-N 125.092 1.495 . . . . 0.0 109.349 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 1' ' ' MET . . . . . 0.511 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.556 0 CA-C-O 118.425 -0.798 . . . . 0.0 109.289 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -50.86 -36.04 35.75 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.029 1.456 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.96 -16.84 29.07 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.985 1.428 . . . . 0.0 109.266 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 4' ' ' ILE . . . . . 0.551 HG22 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -74.99 -46.88 38.93 Favored 'Isoleucine or valine' 0 C--O 1.239 0.538 0 O-C-N 124.98 1.425 . . . . 0.0 109.305 179.965 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . 0.402 ' HG2' ' O ' ' B' ' 1' ' ' MET . 0.0 OUTLIER -54.6 -33.79 60.96 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 125.049 1.468 . . . . 0.0 109.327 -179.96 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 6' ' ' LYS . . . . . 0.42 ' O ' ' CG ' ' B' ' 10' ' ' MET . 2.4 mttp -88.54 -27.58 21.33 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 125.004 1.44 . . . . 0.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.1 -49.78 70.86 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.083 1.489 . . . . 0.0 109.332 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 8' ' ' MET . . . . . 0.451 ' O ' ' CB ' ' B' ' 12' ' ' LYS . 16.3 ptm -66.91 -25.37 66.34 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.089 1.493 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 40.0 mt-30 -78.7 -24.06 45.2 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.09 1.494 . . . . 0.0 109.331 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 10' ' ' MET . . . . . 0.42 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 1.1 mtt -81.99 -42.63 19.1 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.976 1.422 . . . . 0.0 109.311 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 48.0 mt -77.62 -26.33 50.48 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.998 1.436 . . . . 0.0 109.288 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 12' ' ' LYS . . . . . 0.54 ' HG3' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -76.49 -33.53 58.65 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.968 1.418 . . . . 0.0 109.269 -179.966 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 13' ' ' LEU . . . . . 0.44 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -73.47 -45.36 54.64 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.926 1.391 . . . . 0.0 109.308 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -62.72 -33.69 75.63 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.974 1.421 . . . . 0.0 109.314 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -63.41 -47.75 80.69 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.98 1.425 . . . . 0.0 109.316 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 16' ' ' TYR . . . . . 0.54 ' CZ ' ' HG3' ' B' ' 12' ' ' LYS . 17.9 m-85 -57.84 -39.26 77.26 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.008 1.442 . . . . 0.0 109.256 -179.784 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -72.23 -41.4 66.89 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 124.979 1.424 . . . . 0.0 109.331 -179.533 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 18' ' ' LEU . . . . . 0.411 HD13 ' HB2' ' A' ' 18' ' ' LEU . 70.6 mt -64.49 -37.95 89.32 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 124.966 1.416 . . . . 0.0 109.251 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -66.3 -51.52 56.54 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.941 1.4 . . . . 0.0 109.325 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 17.1 m-20 -62.09 -31.57 72.02 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.021 1.451 . . . . 0.0 109.308 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 20.2 tt0 -78.6 -32.78 47.73 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.994 1.434 . . . . 0.0 109.289 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.4 t -78.59 -37.26 20.8 Favored 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 124.996 1.435 . . . . 0.0 109.298 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.18 -15.5 63.61 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 124.99 1.431 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? -99.02 -33.56 10.77 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.009 1.443 . . . . 0.0 109.32 179.917 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 25' ' ' LEU . . . . . 0.497 HD11 ' CD ' ' A' ' 26' ' ' LYS . 50.4 mt -78.3 -39.64 39.21 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.975 1.422 . . . . 0.0 109.338 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 3.2 tppt? -65.6 -21.92 66.63 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.997 1.436 . . . . 0.0 109.314 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -86.44 -9.35 56.45 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.964 1.415 . . . . 0.0 109.285 -179.945 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 28' ' ' LEU . . . . . 0.534 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -105.95 -36.59 6.93 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.008 1.443 . . . . 0.0 109.32 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 29' ' ' VAL . . . . . 0.548 HG13 ' CD2' ' A' ' 28' ' ' LEU . 6.0 t -105.33 -68.63 0.94 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.596 0 O-C-N 124.974 1.421 . . . . 0.0 109.278 -179.941 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.346 1.1 0 N-CA-C 109.366 -1.494 . . . . 0.0 109.366 179.996 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . 0.459 ' O ' ' CE ' ' A' ' 5' ' ' LYS . 6.6 ttm . . . . . 0 C--O 1.24 0.556 0 CA-C-O 118.398 -0.81 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -54.56 -32.07 57.74 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.042 1.464 . . . . 0.0 109.257 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -93.17 -13.61 28.19 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.966 1.416 . . . . 0.0 109.297 -179.936 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . 0.528 ' CG2' HG22 ' B' ' 4' ' ' ILE . 0.5 OUTLIER -72.96 -47.7 47.45 Favored 'Isoleucine or valine' 0 C--O 1.24 0.573 0 O-C-N 125.049 1.468 . . . . 0.0 109.304 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.459 ' CE ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -58.67 -32.12 68.81 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.956 1.41 . . . . 0.0 109.312 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.473 ' O ' ' CG ' ' A' ' 10' ' ' MET . 0.0 OUTLIER -86.8 -32.1 20.51 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.975 1.422 . . . . 0.0 109.291 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -50.18 -44.81 53.0 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.023 1.452 . . . . 0.0 109.276 -179.933 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' MET . . . . . 0.507 ' HE3' HG23 ' B' ' 4' ' ' ILE . 15.5 ptp -74.07 -20.96 60.12 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.984 1.427 . . . . 0.0 109.315 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.406 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 20.4 mt-30 -77.29 -29.66 53.86 Favored 'General case' 0 C--O 1.239 0.518 0 O-C-N 125.012 1.445 . . . . 0.0 109.293 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.473 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -80.44 -35.45 34.97 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.988 1.43 . . . . 0.0 109.35 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 26.4 mt -76.39 -27.84 56.51 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.022 1.452 . . . . 0.0 109.254 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.606 ' HE2' ' HZ3' ' B' ' 7' ' ' LYS . 3.9 mttt -77.15 -35.79 55.78 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.987 1.429 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.415 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -70.33 -41.73 72.85 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 124.918 1.386 . . . . 0.0 109.303 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -68.81 -30.31 68.84 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.041 1.463 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.3 t-20 -62.55 -49.86 73.64 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.993 1.433 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -63.78 -38.0 89.47 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.998 1.436 . . . . 0.0 109.34 -179.849 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.45 -33.65 76.19 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.049 1.468 . . . . 0.0 109.337 -179.564 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 21.1 mt -77.14 -49.62 14.81 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.987 1.429 . . . . 0.0 109.245 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -65.74 -26.39 67.71 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.04 1.462 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 28.7 m-20 -73.63 -30.1 62.76 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.953 1.408 . . . . 0.0 109.342 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.412 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 4.0 tt0 -84.8 -46.41 11.4 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 125.001 1.438 . . . . 0.0 109.282 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.538 ' CG2' ' CG2' ' B' ' 22' ' ' VAL . 56.8 t -62.42 -30.61 49.45 Favored 'Isoleucine or valine' 0 C--O 1.239 0.541 0 O-C-N 124.963 1.414 . . . . 0.0 109.33 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.8 -19.44 65.74 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.96 1.413 . . . . 0.0 109.374 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 4.5 mtt-85 -92.39 -41.62 10.23 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.043 1.464 . . . . 0.0 109.294 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.471 HD21 ' HG2' ' B' ' 26' ' ' LYS . 7.0 mp -72.19 -41.1 67.36 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.085 1.491 . . . . 0.0 109.24 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.527 ' HG3' ' CG1' ' A' ' 22' ' ' VAL . 19.2 mtpt -58.76 -33.18 69.99 Favored 'General case' 0 C--O 1.239 0.528 0 O-C-N 125.011 1.444 . . . . 0.0 109.315 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.7 -11.64 58.77 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.033 1.458 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -110.21 -32.94 6.81 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.968 1.418 . . . . 0.0 109.345 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.602 ' CG2' ' CG2' ' B' ' 29' ' ' VAL . 4.3 t -105.0 -67.35 1.1 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.581 0 O-C-N 125.057 1.473 . . . . 0.0 109.296 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . 0.425 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -51.97 -11.87 1.09 Allowed Glycine 0 C--N 1.346 1.09 0 N-CA-C 109.317 -1.513 . . . . 0.0 109.317 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.438 ' N ' ' C ' ' A' ' 29' ' ' VAL . 0.8 OUTLIER -54.97 96.26 0.02 OUTLIER 'General case' 0 C--O 1.24 0.591 0 O-C-N 124.998 1.058 . . . . 0.0 109.256 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.385 0 O-C-N 124.889 1.368 . . . . 0.0 109.299 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 1' ' ' MET . . . . . 0.452 ' O ' ' CD ' ' B' ' 5' ' ' LYS . 4.3 ttm . . . . . 0 C--O 1.239 0.541 0 CA-C-O 118.36 -0.829 . . . . 0.0 109.358 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 55.5 m-20 -52.98 -40.83 64.05 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.045 1.466 . . . . 0.0 109.311 179.937 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -82.97 -18.08 41.22 Favored 'General case' 0 C--O 1.239 0.518 0 O-C-N 124.986 1.429 . . . . 0.0 109.3 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 4' ' ' ILE . . . . . 0.528 HG22 ' CG2' ' A' ' 4' ' ' ILE . 1.0 OUTLIER -73.1 -46.81 49.89 Favored 'Isoleucine or valine' 0 C--O 1.239 0.547 0 O-C-N 124.949 1.406 . . . . 0.0 109.295 180.0 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . 0.452 ' CD ' ' O ' ' B' ' 1' ' ' MET . 0.1 OUTLIER -53.47 -34.35 57.63 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.054 1.472 . . . . 0.0 109.318 -179.955 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 14.4 mttt -90.61 -26.37 19.69 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.975 1.422 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 7' ' ' LYS . . . . . 0.606 ' HZ3' ' HE2' ' A' ' 12' ' ' LYS . 17.5 tptp -56.49 -49.77 73.72 Favored 'General case' 0 C--O 1.239 0.511 0 O-C-N 124.989 1.43 . . . . 0.0 109.292 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 8' ' ' MET . . . . . 0.403 ' O ' ' HB3' ' B' ' 12' ' ' LYS . 3.8 ptt? -66.33 -24.62 66.55 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.005 1.441 . . . . 0.0 109.305 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 33.0 mt-30 -78.1 -24.45 47.54 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.083 1.489 . . . . 0.0 109.261 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -81.05 -40.41 24.23 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.994 1.434 . . . . 0.0 109.352 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.5 ' CD1' ' HG3' ' A' ' 12' ' ' LYS . 62.6 mt -77.14 -25.34 51.93 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.939 1.399 . . . . 0.0 109.386 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 12' ' ' LYS . . . . . 0.558 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -77.69 -33.37 53.22 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 125.072 1.483 . . . . 0.0 109.316 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 13' ' ' LEU . . . . . 0.442 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.1 OUTLIER -74.24 -43.9 55.17 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.019 1.449 . . . . 0.0 109.348 179.909 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -61.64 -33.73 74.45 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 124.988 1.43 . . . . 0.0 109.293 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -63.74 -49.02 74.68 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.893 1.37 . . . . 0.0 109.262 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 16' ' ' TYR . . . . . 0.558 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 11.1 m-30 -59.17 -37.65 77.86 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.036 1.46 . . . . 0.0 109.289 -179.762 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -71.1 -39.44 72.1 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.025 1.453 . . . . 0.0 109.31 -179.54 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 71.9 mt -68.53 -38.93 81.28 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 125.081 1.488 . . . . 0.0 109.307 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.62 -50.9 55.78 Favored 'General case' 0 C--O 1.241 0.623 0 O-C-N 124.998 1.436 . . . . 0.0 109.287 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 26.0 m-20 -63.06 -30.82 71.9 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.005 1.44 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 62.8 tt0 -80.19 -31.84 38.7 Favored 'General case' 0 C--O 1.238 0.482 0 O-C-N 125.068 1.48 . . . . 0.0 109.287 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 22' ' ' VAL . . . . . 0.538 ' CG2' ' CG2' ' A' ' 22' ' ' VAL . 2.1 t -77.63 -38.4 25.65 Favored 'Isoleucine or valine' 0 C--O 1.24 0.588 0 O-C-N 125.058 1.474 . . . . 0.0 109.319 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -70.04 -20.75 63.24 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.968 1.418 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 2.1 mtt-85 -90.88 -27.56 18.71 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.012 1.445 . . . . 0.0 109.335 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 25' ' ' LEU . . . . . 0.458 ' CD1' HG13 ' A' ' 22' ' ' VAL . 37.8 mt -85.88 -37.25 19.33 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.029 1.456 . . . . 0.0 109.279 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 26' ' ' LYS . . . . . 0.471 ' HG2' HD21 ' A' ' 25' ' ' LEU . 2.5 mtpt -64.88 -25.61 67.97 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 125.035 1.459 . . . . 0.0 109.271 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 2.6 ttpt -78.96 -11.35 60.0 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.985 1.428 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 28' ' ' LEU . . . . . 0.494 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -108.74 -33.8 6.88 Favored 'General case' 0 C--O 1.239 0.501 0 O-C-N 124.938 1.399 . . . . 0.0 109.299 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 29' ' ' VAL . . . . . 0.602 ' CG2' ' CG2' ' A' ' 29' ' ' VAL . 3.5 t -107.53 -65.47 1.45 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.502 0 O-C-N 125.012 1.445 . . . . 0.0 109.268 -179.927 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.346 1.089 0 N-CA-C 109.295 -1.522 . . . . 0.0 109.295 179.987 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . 0.53 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.3 OUTLIER . . . . . 0 C--O 1.24 0.555 0 CA-C-O 118.425 -0.798 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -50.39 -35.57 28.83 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.995 1.434 . . . . 0.0 109.248 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.09 -15.24 29.8 Favored 'General case' 0 C--O 1.241 0.641 0 O-C-N 125.006 1.441 . . . . 0.0 109.258 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . 0.53 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 0.9 OUTLIER -77.29 -46.33 28.47 Favored 'Isoleucine or valine' 0 C--O 1.24 0.574 0 O-C-N 124.966 1.416 . . . . 0.0 109.343 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.64 -34.58 62.37 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.962 1.414 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.488 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 2.7 mttp -87.04 -31.15 20.68 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 125.003 1.44 . . . . 0.0 109.305 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 4.9 tptt -51.72 -48.87 63.41 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.99 1.432 . . . . 0.0 109.301 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 4.6 ptm -71.21 -24.6 62.24 Favored 'General case' 0 C--O 1.241 0.637 0 O-C-N 125.047 1.467 . . . . 0.0 109.306 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.488 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 21.6 mt-30 -74.04 -27.66 61.04 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.008 1.443 . . . . 0.0 109.296 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -79.26 -37.76 37.13 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 125.007 1.442 . . . . 0.0 109.251 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.43 HD13 ' CA ' ' B' ' 12' ' ' LYS . 44.5 mt -77.56 -27.03 51.39 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.081 1.488 . . . . 0.0 109.334 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.536 ' HG2' ' CD1' ' B' ' 11' ' ' LEU . 0.4 OUTLIER -76.07 -32.92 59.51 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 124.994 1.434 . . . . 0.0 109.272 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.416 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -72.01 -41.36 67.67 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 124.99 1.431 . . . . 0.0 109.338 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.39 -29.95 66.72 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.948 1.405 . . . . 0.0 109.295 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -64.06 -49.49 72.14 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.966 1.416 . . . . 0.0 109.285 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.3 m-85 -60.67 -36.33 78.46 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.962 1.414 . . . . 0.0 109.262 -179.752 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.94 -33.74 68.46 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.038 1.461 . . . . 0.0 109.269 -179.536 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.419 ' HB2' HD13 ' B' ' 18' ' ' LEU . 31.8 mt -77.01 -42.71 37.5 Favored 'General case' 0 C--O 1.241 0.621 0 O-C-N 124.988 1.43 . . . . 0.0 109.228 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.76 -37.32 87.2 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.075 1.484 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 21.3 m-20 -66.87 -28.42 68.32 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.047 1.467 . . . . 0.0 109.344 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -84.09 -37.51 21.93 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.998 1.436 . . . . 0.0 109.325 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 41.3 t -76.55 -40.18 33.55 Favored 'Isoleucine or valine' 0 C--O 1.239 0.534 0 O-C-N 125.039 1.462 . . . . 0.0 109.25 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.71 -20.24 65.93 Favored 'General case' 0 C--O 1.239 0.524 0 O-C-N 125.004 1.44 . . . . 0.0 109.283 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 6.0 mtt180 -93.2 -29.66 15.6 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.034 1.459 . . . . 0.0 109.277 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 68.2 mt -83.25 -37.0 24.11 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 124.986 1.429 . . . . 0.0 109.311 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.582 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -57.58 -26.74 61.91 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.056 1.473 . . . . 0.0 109.31 179.958 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.06 -14.08 58.81 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 125.062 1.476 . . . . 0.0 109.256 -179.919 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.573 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -103.54 -35.47 8.3 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 125.064 1.478 . . . . 0.0 109.31 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.556 HG13 ' CD2' ' B' ' 28' ' ' LEU . 9.5 t -108.87 -62.98 1.98 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.573 0 O-C-N 125.045 1.465 . . . . 0.0 109.336 179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -57.7 -2.71 0.85 Allowed Glycine 0 C--N 1.345 1.076 0 N-CA-C 109.242 -1.543 . . . . 0.0 109.242 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.522 ' H ' ' C ' ' A' ' 29' ' ' VAL . 6.5 pt-20 -42.66 137.83 2.08 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 125.021 1.071 . . . . 0.0 109.325 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . 0.5 ' CD ' ' H ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.374 0 O-C-N 124.979 1.424 . . . . 0.0 109.332 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 1' ' ' MET . . . . . 0.477 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.565 0 CA-C-O 118.375 -0.821 . . . . 0.0 109.338 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 66.2 m-20 -52.09 -42.42 63.22 Favored 'General case' 0 C--O 1.239 0.527 0 O-C-N 125.01 1.444 . . . . 0.0 109.323 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -83.21 -16.81 45.05 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.007 1.442 . . . . 0.0 109.284 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 4' ' ' ILE . . . . . 0.504 HG22 ' CG2' ' A' ' 4' ' ' ILE . 1.0 OUTLIER -75.83 -46.02 36.42 Favored 'Isoleucine or valine' 0 C--O 1.241 0.61 0 O-C-N 125.004 1.44 . . . . 0.0 109.219 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . 0.419 ' CD ' ' O ' ' B' ' 1' ' ' MET . 0.2 OUTLIER -53.52 -34.7 59.11 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.067 1.48 . . . . 0.0 109.219 -179.908 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 2.2 mtmm -88.91 -25.72 21.95 Favored 'General case' 0 C--O 1.239 0.514 0 O-C-N 125.015 1.447 . . . . 0.0 109.267 -179.889 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 11.2 tptm -56.85 -52.18 66.12 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.981 1.426 . . . . 0.0 109.249 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 13.4 ptm -64.52 -24.19 67.53 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.009 1.443 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 33.6 mt-30 -79.13 -24.04 43.61 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.039 1.462 . . . . 0.0 109.242 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.87 -39.18 26.87 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.968 1.418 . . . . 0.0 109.319 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.536 ' CD1' ' HG2' ' A' ' 12' ' ' LYS . 44.6 mt -77.66 -26.26 50.22 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.985 1.428 . . . . 0.0 109.241 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 12' ' ' LYS . . . . . 0.572 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -79.33 -33.17 43.32 Favored 'General case' 0 C--O 1.238 0.499 0 O-C-N 124.975 1.422 . . . . 0.0 109.262 -179.928 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 13' ' ' LEU . . . . . 0.446 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.1 OUTLIER -74.62 -44.04 52.5 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 125.0 1.437 . . . . 0.0 109.302 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -62.48 -34.02 76.01 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.035 1.459 . . . . 0.0 109.31 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -62.08 -49.32 76.43 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 125.042 1.463 . . . . 0.0 109.36 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 16' ' ' TYR . . . . . 0.572 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 11.5 m-85 -59.59 -39.65 84.84 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.065 1.478 . . . . 0.0 109.326 -179.783 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.96 -40.78 83.13 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.949 1.406 . . . . 0.0 109.297 -179.529 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 18' ' ' LEU . . . . . 0.419 HD13 ' HB2' ' A' ' 18' ' ' LEU . 81.9 mt -67.26 -38.55 85.31 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.921 1.388 . . . . 0.0 109.257 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -66.18 -52.05 51.88 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.987 1.429 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 11.9 m-20 -61.87 -32.35 72.71 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.021 1.451 . . . . 0.0 109.308 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -78.2 -31.27 49.36 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.07 1.481 . . . . 0.0 109.291 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.0 t -78.55 -36.92 20.53 Favored 'Isoleucine or valine' 0 C--O 1.239 0.521 0 O-C-N 125.007 1.442 . . . . 0.0 109.277 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.25 -20.29 64.79 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.914 1.384 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 52.5 mtt180 -91.43 -30.9 16.23 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 125.001 1.438 . . . . 0.0 109.28 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 25' ' ' LEU . . . . . 0.46 HD11 ' HZ2' ' A' ' 26' ' ' LYS . 49.2 mt -80.99 -39.85 25.25 Favored 'General case' 0 C--O 1.239 0.528 0 O-C-N 124.992 1.432 . . . . 0.0 109.264 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 3.5 mmpt? -61.66 -27.99 69.07 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.043 1.465 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 1.7 ttmt -79.76 -14.47 58.69 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 124.994 1.434 . . . . 0.0 109.328 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 28' ' ' LEU . . . . . 0.556 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -102.76 -34.64 8.95 Favored 'General case' 0 C--O 1.239 0.508 0 O-C-N 125.067 1.479 . . . . 0.0 109.293 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 29' ' ' VAL . . . . . 0.573 HG13 ' CD2' ' A' ' 28' ' ' LEU . 10.9 t -109.69 -62.97 2.0 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.536 0 O-C-N 125.067 1.479 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.044 0 N-CA-C 109.338 -1.505 . . . . 0.0 109.338 179.986 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . 0.531 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.7 OUTLIER . . . . . 0 C--O 1.239 0.52 0 CA-C-O 118.414 -0.803 . . . . 0.0 109.325 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -52.83 -61.0 2.57 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.041 1.463 . . . . 0.0 109.33 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -68.45 -15.36 63.52 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.994 1.434 . . . . 0.0 109.266 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . 0.531 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -75.31 -47.34 35.59 Favored 'Isoleucine or valine' 0 C--O 1.24 0.592 0 O-C-N 124.917 1.386 . . . . 0.0 109.295 -180.0 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.499 ' CD ' ' O ' ' A' ' 1' ' ' MET . 0.4 OUTLIER -53.11 -34.95 58.93 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.975 1.422 . . . . 0.0 109.296 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.519 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 12.0 mtpt -88.48 -32.11 18.41 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.058 1.474 . . . . 0.0 109.323 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 14.5 tptm -50.78 -47.98 59.54 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.021 1.451 . . . . 0.0 109.323 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 9.8 ptm -72.13 -23.61 61.33 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.963 1.415 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.519 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 15.4 mt-30 -75.84 -29.02 58.47 Favored 'General case' 0 C--O 1.241 0.611 0 O-C-N 124.961 1.413 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.409 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.1 OUTLIER -79.21 -37.7 37.52 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.99 1.431 . . . . 0.0 109.325 179.951 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.521 ' CD1' ' HG2' ' B' ' 12' ' ' LYS . 17.0 mt -77.28 -27.79 53.23 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.998 1.436 . . . . 0.0 109.357 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.497 ' CG ' ' OH ' ' A' ' 16' ' ' TYR . 0.5 OUTLIER -78.67 -33.11 47.32 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.997 1.436 . . . . 0.0 109.346 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . 0.409 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -75.52 -43.17 50.27 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.988 1.43 . . . . 0.0 109.256 179.992 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.64 -32.25 73.83 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.957 1.411 . . . . 0.0 109.326 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -62.06 -50.3 72.52 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 124.988 1.43 . . . . 0.0 109.262 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . 0.497 ' OH ' ' CG ' ' A' ' 12' ' ' LYS . 7.2 m-85 -61.31 -38.65 87.62 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.035 1.459 . . . . 0.0 109.371 -179.802 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.88 -32.55 73.88 Favored 'General case' 0 C--O 1.239 0.521 0 O-C-N 124.972 1.42 . . . . 0.0 109.364 -179.598 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 20.9 mt -76.61 -50.15 14.52 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.02 1.45 . . . . 0.0 109.306 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.72 -24.43 66.97 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.884 1.365 . . . . 0.0 109.247 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 29.3 m-20 -75.53 -29.23 59.39 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.943 1.402 . . . . 0.0 109.341 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.42 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 0.1 OUTLIER -83.25 -46.34 12.78 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.981 1.426 . . . . 0.0 109.261 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.5 ' CG1' ' HD2' ' A' ' 26' ' ' LYS . 82.2 t -61.4 -31.88 51.69 Favored 'Isoleucine or valine' 0 C--O 1.24 0.601 0 O-C-N 125.004 1.44 . . . . 0.0 109.338 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -59.73 -21.06 60.15 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.978 1.424 . . . . 0.0 109.329 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.7 mtm180 -93.4 -40.53 10.32 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.113 1.508 . . . . 0.0 109.32 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.526 ' CB ' HG21 ' B' ' 29' ' ' VAL . 6.9 mp -69.84 -41.91 74.28 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.967 1.417 . . . . 0.0 109.355 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.768 ' HZ3' HD13 ' B' ' 25' ' ' LEU . 0.4 OUTLIER -60.86 -22.87 64.69 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.971 1.419 . . . . 0.0 109.309 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.27 -15.22 53.78 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.967 1.417 . . . . 0.0 109.363 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.541 HD22 HG13 ' B' ' 29' ' ' VAL . 0.4 OUTLIER -108.37 -33.05 7.2 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.081 1.488 . . . . 0.0 109.31 179.96 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.577 HG13 ' CD2' ' B' ' 28' ' ' LEU . 6.2 t -102.57 -64.41 1.55 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 125.007 1.442 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . 0.45 ' HA3' ' HG3' ' A' ' 26' ' ' LYS . . . -61.2 -2.31 2.81 Favored Glycine 0 C--N 1.345 1.074 0 N-CA-C 109.233 -1.547 . . . . 0.0 109.233 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.464 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.9 pt-20 -43.01 153.64 0.08 Allowed 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.008 1.063 . . . . 0.0 109.248 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.449 0 O-C-N 124.962 1.414 . . . . 0.0 109.304 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 1' ' ' MET . . . . . 0.523 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 3.4 ttm . . . . . 0 C--O 1.24 0.557 0 CA-C-O 118.412 -0.804 . . . . 0.0 109.307 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -50.55 -34.46 25.66 Favored 'General case' 0 C--O 1.241 0.628 0 O-C-N 124.988 1.43 . . . . 0.0 109.258 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -92.29 -18.88 22.77 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.94 1.4 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 4' ' ' ILE . . . . . 0.523 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.8 OUTLIER -73.25 -47.11 48.08 Favored 'Isoleucine or valine' 0 C--O 1.239 0.535 0 O-C-N 124.914 1.383 . . . . 0.0 109.248 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -56.58 -32.55 65.33 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.064 1.477 . . . . 0.0 109.298 -179.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 6' ' ' LYS . . . . . 0.441 ' O ' ' CG ' ' B' ' 10' ' ' MET . 0.8 OUTLIER -88.92 -28.36 20.34 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 125.042 1.464 . . . . 0.0 109.322 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 33.7 tptt -54.37 -50.21 68.03 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.999 1.437 . . . . 0.0 109.305 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 4.0 ptm -66.36 -26.21 67.16 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 125.103 1.502 . . . . 0.0 109.329 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 56.3 mt-30 -81.11 -24.37 37.74 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 124.961 1.413 . . . . 0.0 109.278 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 10' ' ' MET . . . . . 0.441 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.0 OUTLIER -80.48 -39.47 27.97 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.918 1.386 . . . . 0.0 109.339 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.449 ' HB3' ' HB3' ' A' ' 11' ' ' LEU . 81.5 mt -77.43 -26.72 51.84 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 125.058 1.474 . . . . 0.0 109.29 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 12' ' ' LYS . . . . . 0.534 ' HE3' ' CE1' ' B' ' 16' ' ' TYR . 0.1 OUTLIER -75.58 -33.39 60.6 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.994 1.434 . . . . 0.0 109.333 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 13' ' ' LEU . . . . . 0.44 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -73.51 -45.38 54.17 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.013 1.446 . . . . 0.0 109.321 179.946 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -64.76 -31.24 72.37 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.026 1.454 . . . . 0.0 109.335 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 5.3 t-20 -65.28 -49.12 70.78 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.035 1.459 . . . . 0.0 109.296 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 16' ' ' TYR . . . . . 0.534 ' CE1' ' HE3' ' B' ' 12' ' ' LYS . 4.4 m-85 -59.61 -34.88 73.33 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.055 1.472 . . . . 0.0 109.222 -179.72 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.43 -36.38 60.79 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.999 1.437 . . . . 0.0 109.277 -179.504 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 54.7 mt -71.68 -38.49 70.61 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.946 1.404 . . . . 0.0 109.33 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 4.4 tm-20 -68.55 -49.06 62.36 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.018 1.449 . . . . 0.0 109.335 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 14.2 m-20 -64.99 -30.54 71.53 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.079 1.487 . . . . 0.0 109.28 -179.951 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 3.1 tp10 -80.27 -33.54 37.72 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.993 1.433 . . . . 0.0 109.344 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.4 t -77.33 -38.06 26.3 Favored 'Isoleucine or valine' 0 C--O 1.239 0.539 0 O-C-N 125.018 1.449 . . . . 0.0 109.372 179.889 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.99 -23.54 63.17 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.997 1.436 . . . . 0.0 109.231 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 5.7 mtt85 -92.95 -25.44 18.02 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 124.984 1.427 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 25' ' ' LEU . . . . . 0.768 HD13 ' HZ3' ' A' ' 26' ' ' LYS . 39.7 mt -84.91 -39.23 18.45 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.01 1.444 . . . . 0.0 109.272 -179.927 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 26' ' ' LYS . . . . . 0.432 ' HE2' ' HA3' ' B' ' 30' ' ' GLY . 6.0 mtpt -59.78 -23.36 63.21 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 125.0 1.437 . . . . 0.0 109.289 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -78.2 -14.22 59.54 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.994 1.434 . . . . 0.0 109.277 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 28' ' ' LEU . . . . . 0.577 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.89 -33.13 8.05 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 125.014 1.446 . . . . 0.0 109.279 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 29' ' ' VAL . . . . . 0.541 HG13 HD22 ' A' ' 28' ' ' LEU . 4.6 t -105.1 -64.84 1.52 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.55 0 O-C-N 124.955 1.41 . . . . 0.0 109.316 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.432 ' HA3' ' HE2' ' B' ' 26' ' ' LYS . . . . . . . . 0 C--N 1.346 1.089 0 N-CA-C 109.267 -1.533 . . . . 0.0 109.267 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . 0.483 ' CE ' ' HG3' ' B' ' 1' ' ' MET . 0.0 OUTLIER . . . . . 0 C--O 1.241 0.614 0 CA-C-O 118.395 -0.812 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.76 -34.72 40.76 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.966 1.416 . . . . 0.0 109.314 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.51 -15.79 30.09 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 125.034 1.459 . . . . 0.0 109.329 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . 0.509 ' CG2' HG22 ' B' ' 4' ' ' ILE . 0.8 OUTLIER -76.24 -46.62 32.91 Favored 'Isoleucine or valine' 0 C--O 1.239 0.512 0 O-C-N 125.036 1.46 . . . . 0.0 109.407 179.944 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.86 -34.62 59.91 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.032 1.458 . . . . 0.0 109.284 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.502 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 3.4 mtpt -86.3 -29.99 22.61 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.997 1.436 . . . . 0.0 109.263 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 3.4 tptm -54.64 -49.46 70.49 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.956 1.41 . . . . 0.0 109.291 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 6.1 ptt? -70.89 -28.73 64.76 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.983 1.427 . . . . 0.0 109.281 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.502 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 17.9 mt-30 -72.52 -24.23 61.12 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.932 1.395 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.432 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -76.81 -42.88 38.81 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.994 1.434 . . . . 0.0 109.291 -179.968 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.527 ' CD1' ' HD2' ' B' ' 12' ' ' LYS . 3.1 mt -77.94 -26.55 48.97 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.026 1.454 . . . . 0.0 109.33 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.6 mttt -68.7 -37.43 79.53 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.001 1.438 . . . . 0.0 109.265 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.8 -42.4 67.12 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.049 1.468 . . . . 0.0 109.331 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -66.12 -34.61 78.44 Favored 'General case' 0 C--O 1.238 0.48 0 O-C-N 125.003 1.44 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.4 t-20 -63.34 -50.31 70.49 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.037 1.461 . . . . 0.0 109.328 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 1.2 m-85 -64.09 -36.57 84.45 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.03 1.456 . . . . 0.0 109.353 -179.828 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.14 -32.81 72.42 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.011 1.444 . . . . 0.0 109.293 -179.558 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 20.9 mt -77.25 -47.97 18.73 Favored 'General case' 0 C--O 1.239 0.512 0 O-C-N 125.001 1.438 . . . . 0.0 109.253 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -56.8 -30.7 63.96 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.026 1.454 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 40.0 m-20 -71.64 -25.09 62.0 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 125.005 1.44 . . . . 0.0 109.327 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -84.92 -39.42 18.21 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 125.076 1.485 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.547 HG12 ' CG ' ' A' ' 26' ' ' LYS . 22.1 t -77.29 -46.93 27.64 Favored 'Isoleucine or valine' 0 C--O 1.239 0.532 0 O-C-N 125.024 1.452 . . . . 0.0 109.253 -179.935 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -56.76 -17.99 11.04 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.999 1.437 . . . . 0.0 109.296 -179.907 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 5.1 mtt-85 -101.2 -12.98 18.31 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.003 1.439 . . . . 0.0 109.236 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 36.5 mt -98.35 -38.43 9.24 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 124.984 1.428 . . . . 0.0 109.275 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.547 ' CG ' HG12 ' A' ' 22' ' ' VAL . 7.0 mmmm -58.83 -26.26 63.99 Favored 'General case' 0 C--O 1.241 0.62 0 O-C-N 124.982 1.426 . . . . 0.0 109.31 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.5 -12.41 60.01 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.982 1.426 . . . . 0.0 109.297 -179.93 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.595 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.7 OUTLIER -104.08 -36.61 7.65 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.99 1.431 . . . . 0.0 109.299 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.598 HG13 ' CD2' ' B' ' 28' ' ' LEU . 15.6 t -104.56 -63.28 1.84 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.587 0 O-C-N 124.936 1.398 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -57.01 -7.37 2.37 Favored Glycine 0 C--N 1.344 1.02 0 N-CA-C 109.31 -1.516 . . . . 0.0 109.31 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.436 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.1 tp10 -70.67 133.77 46.94 Favored 'General case' 0 C--O 1.238 0.467 0 O-C-N 124.991 1.054 . . . . 0.0 109.341 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.415 0 O-C-N 124.991 1.432 . . . . 0.0 109.356 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 1' ' ' MET . . . . . 0.484 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.588 0 CA-C-O 118.437 -0.792 . . . . 0.0 109.341 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.37 -35.42 38.61 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.932 1.395 . . . . 0.0 109.326 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.56 -16.28 29.08 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.982 1.426 . . . . 0.0 109.226 -179.915 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 4' ' ' ILE . . . . . 0.509 HG22 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -75.88 -46.23 35.66 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 124.952 1.408 . . . . 0.0 109.278 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.36 -33.37 58.94 Favored 'General case' 0 C--O 1.239 0.502 0 O-C-N 124.889 1.368 . . . . 0.0 109.326 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -88.93 -26.1 21.72 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.957 1.41 . . . . 0.0 109.354 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 12.0 tptm -58.32 -51.58 69.19 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.03 1.456 . . . . 0.0 109.312 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 15.5 ptm -64.11 -24.33 67.65 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 124.926 1.391 . . . . 0.0 109.307 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 38.5 mt-30 -81.06 -25.59 36.98 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 124.986 1.429 . . . . 0.0 109.323 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -76.28 -36.95 58.15 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 124.951 1.407 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 10.5 mt -78.04 -25.83 48.05 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.997 1.436 . . . . 0.0 109.382 179.922 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 12' ' ' LYS . . . . . 0.527 ' HD2' ' CD1' ' A' ' 11' ' ' LEU . 9.7 tptt -71.41 -39.95 70.79 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.078 1.486 . . . . 0.0 109.317 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 13' ' ' LEU . . . . . 0.402 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -72.56 -44.52 62.0 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.989 1.431 . . . . 0.0 109.347 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.73 -35.87 77.45 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.999 1.437 . . . . 0.0 109.366 179.911 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -65.4 -48.64 72.18 Favored 'General case' 0 C--O 1.241 0.606 0 O-C-N 125.008 1.442 . . . . 0.0 109.29 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 16' ' ' TYR . . . . . . . . . . . . . 5.1 m-30 -60.81 -37.27 81.4 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 124.962 1.414 . . . . 0.0 109.31 -179.808 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.89 -40.7 75.5 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.966 1.416 . . . . 0.0 109.296 -179.561 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 71.1 mt -66.92 -37.15 83.81 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 125.042 1.464 . . . . 0.0 109.3 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -68.07 -52.35 36.25 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.063 1.477 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 28.3 m-20 -61.32 -32.28 72.14 Favored 'General case' 0 C--O 1.241 0.618 0 O-C-N 124.993 1.433 . . . . 0.0 109.297 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -78.07 -31.8 50.42 Favored 'General case' 0 C--O 1.241 0.619 0 O-C-N 124.949 1.405 . . . . 0.0 109.261 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.86 -37.65 23.81 Favored 'Isoleucine or valine' 0 C--O 1.241 0.616 0 O-C-N 125.054 1.471 . . . . 0.0 109.277 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.72 -16.52 63.84 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.952 1.407 . . . . 0.0 109.277 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 11.9 mtt-85 -96.4 -33.42 11.91 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 124.972 1.42 . . . . 0.0 109.236 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 25' ' ' LEU . . . . . . . . . . . . . 47.1 mt -79.3 -38.03 36.31 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.108 1.505 . . . . 0.0 109.31 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 2.1 tppt? -64.06 -18.39 64.31 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.014 1.446 . . . . 0.0 109.323 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -85.31 -16.6 39.52 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.997 1.436 . . . . 0.0 109.31 -179.953 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 28' ' ' LEU . . . . . 0.598 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.6 OUTLIER -100.55 -35.21 9.6 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.978 1.424 . . . . 0.0 109.339 179.953 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 29' ' ' VAL . . . . . 0.595 HG13 ' CD2' ' A' ' 28' ' ' LEU . 18.5 t -106.23 -65.76 1.37 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.546 0 O-C-N 124.889 1.368 . . . . 0.0 109.296 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 C--N 1.345 1.063 0 N-CA-C 109.27 -1.532 . . . . 0.0 109.27 179.989 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 1' ' ' MET . . . . . 0.517 ' O ' ' CD ' ' A' ' 5' ' ' LYS . 4.2 ttp . . . . . 0 C--O 1.24 0.599 0 CA-C-O 118.349 -0.834 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' ASP . . . . . 0.465 ' HA ' ' CD ' ' A' ' 5' ' ' LYS . 4.5 m-20 -52.08 -38.05 55.92 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.061 1.476 . . . . 0.0 109.331 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -87.24 -14.92 39.69 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 125.004 1.44 . . . . 0.0 109.325 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' ILE . . . . . 0.535 HG22 ' CG2' ' B' ' 4' ' ' ILE . 0.9 OUTLIER -76.45 -46.95 31.15 Favored 'Isoleucine or valine' 0 C--O 1.239 0.504 0 O-C-N 125.018 1.449 . . . . 0.0 109.343 179.96 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' LYS . . . . . 0.517 ' CD ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -53.05 -34.79 58.05 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.024 1.453 . . . . 0.0 109.305 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' LYS . . . . . 0.485 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 6.6 mtpt -84.92 -31.85 23.42 Favored 'General case' 0 C--O 1.241 0.611 0 O-C-N 124.985 1.428 . . . . 0.0 109.348 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 18.6 tptp -52.02 -49.03 64.17 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 124.966 1.416 . . . . 0.0 109.285 -179.935 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 19.2 ptm -70.27 -25.23 63.25 Favored 'General case' 0 C--O 1.239 0.524 0 O-C-N 124.951 1.407 . . . . 0.0 109.288 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' GLN . . . . . 0.485 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 15.2 mt-30 -74.67 -27.1 60.27 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.958 1.411 . . . . 0.0 109.332 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -78.12 -39.54 40.94 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.074 1.484 . . . . 0.0 109.397 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.415 HD13 ' CA ' ' B' ' 12' ' ' LYS . 87.4 mt -77.95 -25.83 48.47 Favored 'General case' 0 C--O 1.24 0.591 0 O-C-N 124.993 1.433 . . . . 0.0 109.341 179.891 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' LYS . . . . . 0.506 ' HG2' ' CZ ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -76.51 -33.14 58.63 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.964 1.415 . . . . 0.0 109.27 -179.943 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -73.68 -40.85 63.37 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.009 1.443 . . . . 0.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.43 -34.07 75.32 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.946 1.403 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.5 t-20 -64.76 -47.81 76.83 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.007 1.442 . . . . 0.0 109.263 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . 0.506 ' CZ ' ' HG2' ' A' ' 12' ' ' LYS . 20.3 m-30 -58.03 -36.34 72.58 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.009 1.443 . . . . 0.0 109.29 -179.737 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' HIS . . . . . 0.514 ' HA ' HD21 ' A' ' 20' ' ' ASN . 0.0 OUTLIER -72.17 -36.64 69.34 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.02 1.45 . . . . 0.0 109.288 -179.582 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' LEU . . . . . 0.456 ' HB3' ' HB3' ' B' ' 18' ' ' LEU . 85.4 mt -76.02 -23.77 55.2 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 125.043 1.464 . . . . 0.0 109.277 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 2.3 tp10 -80.59 -50.45 9.96 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.993 1.433 . . . . 0.0 109.254 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' ASN . . . . . 0.536 ' OD1' ' N ' ' A' ' 21' ' ' GLU . 31.0 p30 -70.7 -22.18 62.48 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.049 1.468 . . . . 0.0 109.362 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . 0.536 ' N ' ' OD1' ' A' ' 20' ' ' ASN . 38.7 tt0 -80.98 -37.56 29.09 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.927 1.392 . . . . 0.0 109.25 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' VAL . . . . . 0.555 ' CG2' ' CG2' ' B' ' 22' ' ' VAL . 3.8 t -79.49 -41.47 22.35 Favored 'Isoleucine or valine' 0 C--O 1.239 0.526 0 O-C-N 124.939 1.399 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -62.83 -18.89 63.5 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 124.966 1.416 . . . . 0.0 109.244 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -96.35 -12.69 24.02 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.047 1.467 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 39.0 mt -101.71 -35.31 9.13 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.028 1.455 . . . . 0.0 109.286 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' LYS . . . . . 0.472 ' CG ' ' O ' ' A' ' 22' ' ' VAL . 0.0 OUTLIER -60.01 -24.76 64.75 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.004 1.44 . . . . 0.0 109.3 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.5 -12.75 60.08 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.997 1.436 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' LEU . . . . . 0.526 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -104.38 -33.03 8.76 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.032 1.458 . . . . 0.0 109.351 179.99 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' VAL . . . . . 0.552 HG13 ' CD2' ' B' ' 28' ' ' LEU . 9.5 t -109.86 -60.48 2.85 Favored 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 125.004 1.44 . . . . 0.0 109.352 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -63.08 3.87 0.94 Allowed Glycine 0 C--N 1.346 1.129 0 N-CA-C 109.344 -1.502 . . . . 0.0 109.344 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' GLU . . . . . 0.53 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.9 OUTLIER -42.81 156.66 0.04 OUTLIER 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.935 1.021 . . . . 0.0 109.32 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.344 0.353 0 O-C-N 125.002 1.439 . . . . 0.0 109.325 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 1' ' ' MET . . . . . 0.478 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.1 OUTLIER . . . . . 0 C--O 1.239 0.551 0 CA-C-O 118.395 -0.812 . . . . 0.0 109.322 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.6 -35.9 43.48 Favored 'General case' 0 C--O 1.241 0.607 0 O-C-N 125.048 1.468 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.43 -17.09 29.44 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.973 1.42 . . . . 0.0 109.333 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 4' ' ' ILE . . . . . 0.535 ' CG2' HG22 ' A' ' 4' ' ' ILE . 0.8 OUTLIER -74.25 -46.79 43.4 Favored 'Isoleucine or valine' 0 C--O 1.239 0.541 0 O-C-N 124.97 1.419 . . . . 0.0 109.275 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.68 -32.55 63.37 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.964 1.415 . . . . 0.0 109.349 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 4.1 mttm -89.35 -29.87 18.81 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 125.012 1.445 . . . . 0.0 109.272 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 13.8 tptp -56.23 -49.54 73.82 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 125.012 1.445 . . . . 0.0 109.346 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 8' ' ' MET . . . . . 0.408 ' CE ' HD13 ' A' ' 4' ' ' ILE . 0.3 OUTLIER -63.51 -25.54 68.3 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.967 1.417 . . . . 0.0 109.298 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 41.5 mt-30 -80.99 -24.09 38.26 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.99 1.431 . . . . 0.0 109.321 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.37 -40.54 26.36 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 125.014 1.446 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 11' ' ' LEU . . . . . 0.473 HD13 ' CA ' ' A' ' 12' ' ' LYS . 25.8 mt -77.65 -25.38 49.61 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 124.957 1.41 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 12' ' ' LYS . . . . . 0.526 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -78.11 -33.42 50.56 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.935 1.397 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 13' ' ' LEU . . . . . 0.447 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.33 -46.51 32.82 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.019 1.45 . . . . 0.0 109.261 -179.937 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -60.83 -28.87 69.13 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.031 1.457 . . . . 0.0 109.313 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.1 t-20 -66.28 -50.03 65.09 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.978 1.424 . . . . 0.0 109.324 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 16' ' ' TYR . . . . . 0.526 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 9.6 m-30 -58.76 -37.8 77.06 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.976 1.422 . . . . 0.0 109.237 -179.777 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -71.76 -40.49 69.27 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.022 1.451 . . . . 0.0 109.329 -179.534 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 18' ' ' LEU . . . . . 0.456 ' HB3' ' HB3' ' A' ' 18' ' ' LEU . 22.0 mt -64.62 -42.39 95.56 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.974 1.421 . . . . 0.0 109.333 179.918 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 1.6 tm-20 -67.62 -43.16 81.08 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 125.034 1.459 . . . . 0.0 109.273 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 20' ' ' ASN . . . . . 0.479 ' O ' ' CG ' ' B' ' 24' ' ' ARG . 15.2 m-20 -67.19 -31.79 72.43 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.906 1.379 . . . . 0.0 109.268 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -81.55 -34.07 31.34 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.081 1.488 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 22' ' ' VAL . . . . . 0.555 ' CG2' ' CG2' ' A' ' 22' ' ' VAL . 3.0 t -78.36 -30.0 15.35 Favored 'Isoleucine or valine' 0 C--O 1.24 0.579 0 O-C-N 125.02 1.45 . . . . 0.0 109.25 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -63.72 -29.44 70.66 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 124.966 1.416 . . . . 0.0 109.351 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 24' ' ' ARG . . . . . 0.479 ' CG ' ' O ' ' B' ' 20' ' ' ASN . 0.0 OUTLIER -83.12 -42.73 17.03 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.947 1.404 . . . . 0.0 109.306 179.93 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 25' ' ' LEU . . . . . . . . . . . . . 64.0 mt -65.52 -42.64 91.8 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.053 1.47 . . . . 0.0 109.321 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 26' ' ' LYS . . . . . 0.439 ' HE2' ' CA ' ' B' ' 30' ' ' GLY . 0.0 OUTLIER -65.15 -27.56 68.81 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.943 1.402 . . . . 0.0 109.341 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 4.3 ttmm -79.97 -12.59 59.7 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.025 1.453 . . . . 0.0 109.312 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 28' ' ' LEU . . . . . 0.552 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -106.3 -34.39 7.48 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 125.033 1.458 . . . . 0.0 109.33 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 29' ' ' VAL . . . . . 0.526 HG13 ' CD2' ' A' ' 28' ' ' LEU . 5.0 t -109.88 -61.8 2.39 Favored 'Isoleucine or valine' 0 C--O 1.239 0.545 0 O-C-N 125.053 1.471 . . . . 0.0 109.332 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 30' ' ' GLY . . . . . 0.439 ' CA ' ' HE2' ' B' ' 26' ' ' LYS . . . . . . . . 0 C--N 1.345 1.072 0 N-CA-C 109.33 -1.508 . . . . 0.0 109.33 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.455 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 2.6 ttm . . . . . 0 C--O 1.239 0.549 0 CA-C-O 118.43 -0.795 . . . . 0.0 109.301 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -52.82 -35.21 56.77 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.994 1.434 . . . . 0.0 109.274 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.05 -14.41 33.92 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.976 1.422 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.455 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 0.9 OUTLIER -77.06 -46.34 29.09 Favored 'Isoleucine or valine' 0 C--O 1.239 0.551 0 O-C-N 124.953 1.408 . . . . 0.0 109.309 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.56 -34.98 62.78 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 125.009 1.443 . . . . 0.0 109.283 -179.919 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.437 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -86.16 -31.41 21.82 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.996 1.435 . . . . 0.0 109.288 -179.986 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 15.4 tptp -52.39 -50.57 62.17 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.937 1.398 . . . . 0.0 109.274 -179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -67.91 -26.79 66.16 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.998 1.436 . . . . 0.0 109.321 179.97 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.493 ' HA ' ' CG ' ' A' ' 12' ' ' LYS . 26.4 mt-30 -74.09 -25.51 59.85 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.957 1.41 . . . . 0.0 109.318 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.02 -37.19 19.19 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.016 1.448 . . . . 0.0 109.316 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.466 ' CD1' ' HB2' ' B' ' 12' ' ' LYS . 18.7 mt -77.16 -27.97 53.98 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.996 1.435 . . . . 0.0 109.311 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.513 ' HD3' ' CE2' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -78.37 -31.63 48.58 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.023 1.452 . . . . 0.0 109.302 -179.966 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.416 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -74.75 -39.23 61.94 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.985 1.428 . . . . 0.0 109.303 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -70.53 -31.55 68.67 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.975 1.422 . . . . 0.0 109.286 179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.2 t-20 -62.51 -49.51 75.05 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.945 1.403 . . . . 0.0 109.285 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . 0.513 ' CE2' ' HD3' ' A' ' 12' ' ' LYS . 1.8 m-30 -63.72 -35.77 81.65 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.016 1.448 . . . . 0.0 109.29 -179.777 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.28 -34.14 72.42 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.023 1.452 . . . . 0.0 109.291 -179.525 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 54.1 mt -76.42 -47.23 23.84 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.033 1.458 . . . . 0.0 109.291 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -63.37 -35.18 79.55 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.988 1.43 . . . . 0.0 109.352 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.478 ' O ' ' CG ' ' A' ' 24' ' ' ARG . 16.4 m-20 -67.01 -28.67 68.43 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 124.969 1.418 . . . . 0.0 109.275 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -87.01 -35.94 18.51 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.971 1.419 . . . . 0.0 109.321 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.486 ' CG2' HG23 ' B' ' 22' ' ' VAL . 54.9 t -76.36 -27.87 17.8 Favored 'Isoleucine or valine' 0 C--O 1.24 0.564 0 O-C-N 124.979 1.424 . . . . 0.0 109.253 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.47 -31.28 71.92 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 124.977 1.423 . . . . 0.0 109.347 179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.478 ' CG ' ' O ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -82.68 -42.59 17.92 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.951 1.407 . . . . 0.0 109.299 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 70.9 mt -67.83 -42.28 81.69 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.977 1.423 . . . . 0.0 109.301 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.463 ' HA ' ' H ' ' A' ' 30' ' ' GLY . 20.2 mtpt -61.15 -31.19 70.91 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.015 1.447 . . . . 0.0 109.305 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -69.7 -10.06 56.82 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 125.012 1.445 . . . . 0.0 109.266 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.528 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.4 OUTLIER -111.19 -33.21 6.52 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.962 1.414 . . . . 0.0 109.322 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.569 ' C ' ' H ' ' A' ' 31' ' ' GLU . 6.8 t -106.39 -62.99 1.94 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.587 0 O-C-N 125.01 1.444 . . . . 0.0 109.303 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . 0.463 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -65.45 9.96 0.51 Allowed Glycine 0 C--N 1.345 1.035 0 N-CA-C 109.326 -1.51 . . . . 0.0 109.326 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.569 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.6 OUTLIER -42.71 119.16 1.38 Allowed 'General case' 0 C--O 1.24 0.564 0 O-C-N 124.95 1.03 . . . . 0.0 109.286 179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.408 0 O-C-N 124.995 1.434 . . . . 0.0 109.274 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 1' ' ' MET . . . . . 0.45 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 4.5 ttm . . . . . 0 C--O 1.24 0.572 0 CA-C-O 118.437 -0.792 . . . . 0.0 109.314 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -52.56 -35.12 53.12 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 124.93 1.394 . . . . 0.0 109.262 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.21 -15.39 31.5 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.965 1.415 . . . . 0.0 109.286 -179.965 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 4' ' ' ILE . . . . . 0.45 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.9 OUTLIER -76.26 -45.83 34.36 Favored 'Isoleucine or valine' 0 C--O 1.24 0.567 0 O-C-N 125.003 1.44 . . . . 0.0 109.332 179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.09 -34.63 63.81 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.016 1.447 . . . . 0.0 109.298 -179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 2.0 mtmm -88.33 -28.07 21.25 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.004 1.44 . . . . 0.0 109.328 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 19.3 tptp -55.36 -50.38 69.82 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.027 1.454 . . . . 0.0 109.34 179.958 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 8' ' ' MET . . . . . 0.403 ' O ' ' HB3' ' B' ' 12' ' ' LYS . 5.2 ptt? -65.33 -25.47 67.62 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.972 1.42 . . . . 0.0 109.312 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 39.1 mt-30 -80.78 -21.13 41.24 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.94 1.4 . . . . 0.0 109.29 -179.962 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.02 -42.34 24.01 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.049 1.468 . . . . 0.0 109.305 179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.463 HD13 ' CA ' ' A' ' 12' ' ' LYS . 86.7 mt -77.67 -25.54 49.61 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.014 1.446 . . . . 0.0 109.262 -179.945 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 12' ' ' LYS . . . . . 0.532 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -75.93 -33.23 59.84 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.022 1.451 . . . . 0.0 109.274 -179.938 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 13' ' ' LEU . . . . . 0.444 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.57 -45.79 35.74 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.984 1.428 . . . . 0.0 109.312 179.975 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -61.14 -33.99 74.28 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.02 1.45 . . . . 0.0 109.29 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.2 t-20 -60.02 -49.6 77.01 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.025 1.453 . . . . 0.0 109.329 179.93 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 16' ' ' TYR . . . . . 0.532 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 7.7 m-30 -60.49 -39.67 88.55 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.012 1.445 . . . . 0.0 109.301 -179.767 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.8 -40.34 88.05 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.045 1.466 . . . . 0.0 109.332 -179.59 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 80.4 mt -66.62 -37.68 85.35 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.991 1.432 . . . . 0.0 109.3 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 5.5 tp10 -67.03 -50.47 61.94 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.963 1.414 . . . . 0.0 109.277 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 13.0 m-20 -62.78 -32.89 74.14 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.977 1.423 . . . . 0.0 109.295 -179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 54.3 tt0 -78.1 -30.33 49.48 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 125.024 1.453 . . . . 0.0 109.302 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 22' ' ' VAL . . . . . 0.486 HG23 ' CG2' ' A' ' 22' ' ' VAL . 2.1 t -77.9 -36.41 22.04 Favored 'Isoleucine or valine' 0 C--O 1.24 0.557 0 O-C-N 125.045 1.466 . . . . 0.0 109.313 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.62 -21.66 64.47 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.003 1.439 . . . . 0.0 109.262 -179.99 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 6.6 mpt_? -90.63 -31.27 16.71 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.938 1.399 . . . . 0.0 109.274 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 25' ' ' LEU . . . . . 0.409 ' CD2' ' HB ' ' A' ' 29' ' ' VAL . 41.7 mt -79.38 -40.26 30.56 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.042 1.464 . . . . 0.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 2.8 mmpt? -66.67 -25.71 66.69 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.944 1.402 . . . . 0.0 109.333 -179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 1.2 ttmt -81.82 -13.07 58.16 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.961 1.413 . . . . 0.0 109.288 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 28' ' ' LEU . . . . . 0.548 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -102.2 -35.69 8.79 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.028 1.455 . . . . 0.0 109.28 179.967 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 29' ' ' VAL . . . . . 0.528 HG13 ' CD2' ' A' ' 28' ' ' LEU . 5.0 t -106.66 -63.58 1.82 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.568 0 O-C-N 125.036 1.46 . . . . 0.0 109.294 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -60.78 -1.25 1.79 Allowed Glycine 0 C--N 1.345 1.053 0 N-CA-C 109.31 -1.516 . . . . 0.0 109.31 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.495 ' H ' ' C ' ' B' ' 29' ' ' VAL . 1.0 OUTLIER -42.28 140.07 1.26 Allowed 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.024 1.073 . . . . 0.0 109.295 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 2.2 mmm-85 . . . . . 0 C--N 1.345 0.379 0 O-C-N 124.938 1.399 . . . . 0.0 109.264 179.981 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.508 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 4.0 ttp . . . . . 0 C--O 1.24 0.572 0 CA-C-O 118.379 -0.819 . . . . 0.0 109.276 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -49.25 -35.36 17.41 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 125.037 1.46 . . . . 0.0 109.316 -179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.27 -15.56 28.97 Favored 'General case' 0 C--O 1.241 0.627 0 O-C-N 124.993 1.433 . . . . 0.0 109.233 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.508 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -78.95 -45.17 24.64 Favored 'Isoleucine or valine' 0 C--O 1.24 0.57 0 O-C-N 124.966 1.416 . . . . 0.0 109.249 -179.94 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.422 ' HG2' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -53.3 -35.9 60.64 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.913 1.383 . . . . 0.0 109.335 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.448 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 1.1 mtpp -86.82 -32.29 20.39 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 124.903 1.377 . . . . 0.0 109.326 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 17.2 tptt -51.08 -44.66 61.24 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.009 1.443 . . . . 0.0 109.303 -179.941 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 7.7 ptt? -75.2 -22.11 58.22 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.088 1.492 . . . . 0.0 109.333 179.986 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.448 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 26.8 mt-30 -73.23 -30.47 63.5 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.001 1.438 . . . . 0.0 109.286 -179.933 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.445 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.4 OUTLIER -78.98 -37.21 39.95 Favored 'General case' 0 C--O 1.239 0.522 0 O-C-N 125.013 1.446 . . . . 0.0 109.302 -179.976 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 16.4 mt -77.95 -26.43 48.86 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 124.969 1.418 . . . . 0.0 109.28 -179.985 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 13.0 mtmm -74.69 -35.41 62.75 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 125.035 1.459 . . . . 0.0 109.315 -179.947 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.53 -40.64 66.61 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.981 1.426 . . . . 0.0 109.296 179.936 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -69.69 -31.58 69.7 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.002 1.439 . . . . 0.0 109.314 -179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.0 t-20 -63.96 -49.12 73.8 Favored 'General case' 0 C--O 1.241 0.606 0 O-C-N 125.018 1.449 . . . . 0.0 109.354 179.943 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.7 m-85 -61.88 -35.39 78.17 Favored 'General case' 0 C--O 1.241 0.607 0 O-C-N 125.031 1.457 . . . . 0.0 109.295 -179.818 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -72.41 -34.63 67.99 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.965 1.416 . . . . 0.0 109.222 -179.474 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 35.6 mt -76.72 -44.64 32.51 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.005 1.441 . . . . 0.0 109.283 -179.978 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . 0.412 ' O ' ' CB ' ' A' ' 23' ' ' ALA . 1.8 tp10 -64.04 -36.49 84.18 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.942 1.401 . . . . 0.0 109.32 180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 20.2 m-20 -68.27 -28.55 67.3 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.001 1.438 . . . . 0.0 109.249 -179.943 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 7.3 tt0 -84.51 -38.51 19.97 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.01 1.443 . . . . 0.0 109.391 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 42.3 t -76.65 -40.12 32.78 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 125.067 1.479 . . . . 0.0 109.318 179.922 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.412 ' CB ' ' O ' ' A' ' 19' ' ' GLU . . . -66.43 -20.5 66.07 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.011 1.444 . . . . 0.0 109.305 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 2.1 mtt85 -92.36 -29.09 16.51 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 125.022 1.451 . . . . 0.0 109.284 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 69.2 mt -84.38 -35.5 23.11 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.928 1.392 . . . . 0.0 109.309 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.552 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.4 -25.44 62.1 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 124.952 1.407 . . . . 0.0 109.327 179.992 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.24 -14.6 58.94 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.913 1.383 . . . . 0.0 109.287 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.564 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -105.89 -35.15 7.4 Favored 'General case' 0 C--O 1.241 0.632 0 O-C-N 125.003 1.439 . . . . 0.0 109.28 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.549 HG13 ' CD2' ' B' ' 28' ' ' LEU . 7.5 t -108.26 -61.01 2.65 Favored 'Isoleucine or valine' 0 C--O 1.241 0.62 0 O-C-N 124.97 1.419 . . . . 0.0 109.288 179.958 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . 0.47 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -57.58 -2.59 0.78 Allowed Glycine 0 C--N 1.345 1.069 0 N-CA-C 109.255 -1.538 . . . . 0.0 109.255 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.527 ' H ' ' C ' ' A' ' 29' ' ' VAL . 5.0 pt-20 -43.53 157.77 0.04 OUTLIER 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.046 1.086 . . . . 0.0 109.302 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.344 0.344 0 O-C-N 125.019 1.45 . . . . 0.0 109.341 179.981 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 1' ' ' MET . . . . . 0.442 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.241 0.627 0 CA-C-O 118.363 -0.827 . . . . 0.0 109.26 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -54.0 -35.21 61.63 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.99 1.431 . . . . 0.0 109.293 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.77 -15.65 31.95 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 124.975 1.422 . . . . 0.0 109.307 -179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 4' ' ' ILE . . . . . 0.442 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.9 OUTLIER -73.89 -47.26 43.79 Favored 'Isoleucine or valine' 0 C--O 1.24 0.579 0 O-C-N 125.031 1.457 . . . . 0.0 109.329 179.954 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.49 -33.01 63.34 Favored 'General case' 0 C--O 1.241 0.622 0 O-C-N 125.032 1.457 . . . . 0.0 109.32 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 6' ' ' LYS . . . . . 0.422 ' O ' ' CG ' ' B' ' 10' ' ' MET . 0.4 OUTLIER -89.33 -27.29 20.6 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.948 1.405 . . . . 0.0 109.357 179.905 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . 0.786 ' HZ2' HD11 ' B' ' 11' ' ' LEU . 8.7 tptp -55.16 -50.33 69.58 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 124.973 1.42 . . . . 0.0 109.323 179.975 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 3.2 ptt? -64.8 -26.93 68.56 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 125.0 1.437 . . . . 0.0 109.265 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 39.1 mt-30 -79.77 -24.32 41.59 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.033 1.458 . . . . 0.0 109.314 -179.989 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 10' ' ' MET . . . . . 0.422 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.0 OUTLIER -83.17 -39.59 20.82 Favored 'General case' 0 C--O 1.239 0.501 0 O-C-N 125.025 1.453 . . . . 0.0 109.347 179.95 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.786 HD11 ' HZ2' ' B' ' 7' ' ' LYS . 5.4 mt -76.86 -27.18 54.96 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.061 1.476 . . . . 0.0 109.309 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 12' ' ' LYS . . . . . 0.488 ' HG3' ' CZ ' ' B' ' 16' ' ' TYR . 0.8 OUTLIER -78.72 -33.19 46.93 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.001 1.438 . . . . 0.0 109.33 179.995 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 13' ' ' LEU . . . . . 0.449 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.96 -44.49 39.69 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.01 1.444 . . . . 0.0 109.295 179.975 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -62.53 -34.7 77.42 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 124.965 1.415 . . . . 0.0 109.302 179.989 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.8 t-20 -61.16 -49.49 76.99 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.988 1.43 . . . . 0.0 109.33 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 16' ' ' TYR . . . . . 0.488 ' CZ ' ' HG3' ' B' ' 12' ' ' LYS . 10.8 m-85 -59.34 -38.83 81.36 Favored 'General case' 0 C--O 1.239 0.505 0 O-C-N 124.959 1.412 . . . . 0.0 109.276 -179.79 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.35 -41.28 76.81 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.981 1.425 . . . . 0.0 109.348 -179.582 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 79.7 mt -66.13 -37.83 86.67 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.965 1.416 . . . . 0.0 109.248 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 1.3 tt0 -67.26 -51.73 49.42 Favored 'General case' 0 C--O 1.239 0.522 0 O-C-N 125.019 1.449 . . . . 0.0 109.366 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 19.4 m-20 -62.23 -31.8 72.39 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.055 1.472 . . . . 0.0 109.36 179.917 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 6.7 tp10 -78.99 -31.34 44.82 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.989 1.431 . . . . 0.0 109.298 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.1 t -78.18 -36.32 21.04 Favored 'Isoleucine or valine' 0 C--O 1.24 0.594 0 O-C-N 125.036 1.46 . . . . 0.0 109.339 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.51 -19.75 63.72 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.03 1.456 . . . . 0.0 109.237 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 1.4 mpt_? -92.93 -32.71 14.46 Favored 'General case' 0 C--O 1.239 0.512 0 O-C-N 125.026 1.454 . . . . 0.0 109.292 -179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 25' ' ' LEU . . . . . 0.412 HD11 ' HZ2' ' A' ' 26' ' ' LYS . 43.3 mt -78.39 -40.41 36.23 Favored 'General case' 0 C--O 1.238 0.476 0 O-C-N 125.069 1.481 . . . . 0.0 109.288 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.55 -26.17 68.44 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.043 1.464 . . . . 0.0 109.318 -179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 27' ' ' LYS . . . . . 0.531 ' NZ ' ' CB ' ' B' ' 27' ' ' LYS . 0.0 OUTLIER -81.78 -10.38 59.36 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.916 1.385 . . . . 0.0 109.337 179.965 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 28' ' ' LEU . . . . . 0.549 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.27 -35.06 7.68 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.051 1.469 . . . . 0.0 109.263 -179.94 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 29' ' ' VAL . . . . . 0.564 HG13 ' CD2' ' A' ' 28' ' ' LEU . 12.1 t -109.45 -63.91 1.78 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.569 0 O-C-N 124.922 1.389 . . . . 0.0 109.29 -179.95 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -54.53 -8.7 1.33 Allowed Glycine 0 C--N 1.345 1.043 0 N-CA-C 109.295 -1.522 . . . . 0.0 109.295 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.459 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.9 OUTLIER -61.19 111.39 1.71 Allowed 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.02 1.071 . . . . 0.0 109.318 179.999 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.346 0.417 0 O-C-N 124.94 1.4 . . . . 0.0 109.265 -179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.566 ' HG3' ' HE2' ' B' ' 1' ' ' MET . 6.5 ttm . . . . . 0 C--O 1.239 0.55 0 CA-C-O 118.432 -0.794 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.477 ' HA ' ' CD ' ' A' ' 5' ' ' LYS . 0.8 OUTLIER -50.15 -38.29 38.64 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.988 1.43 . . . . 0.0 109.331 179.997 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -88.68 -14.98 36.04 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 125.074 1.484 . . . . 0.0 109.281 179.973 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.529 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 0.9 OUTLIER -77.48 -46.11 28.22 Favored 'Isoleucine or valine' 0 C--O 1.241 0.627 0 O-C-N 125.026 1.454 . . . . 0.0 109.339 179.956 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.521 ' CD ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -52.19 -36.04 50.73 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.946 1.404 . . . . 0.0 109.329 -179.972 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.436 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 3.0 mtpt -86.26 -31.99 21.36 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.022 1.451 . . . . 0.0 109.307 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.573 ' HZ1' ' HZ1' ' B' ' 12' ' ' LYS . 9.6 tptp -53.68 -49.11 68.72 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.001 1.438 . . . . 0.0 109.329 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . 0.405 ' CE ' ' HA ' ' A' ' 5' ' ' LYS . 2.0 ptt? -69.38 -24.25 63.85 Favored 'General case' 0 C--O 1.241 0.644 0 O-C-N 125.006 1.441 . . . . 0.0 109.324 -179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.436 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 15.9 mt-30 -74.22 -26.73 60.42 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.914 1.384 . . . . 0.0 109.264 179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -79.55 -39.28 32.22 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.024 1.453 . . . . 0.0 109.31 179.984 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.569 ' CD1' ' HD3' ' B' ' 12' ' ' LYS . 71.9 mt -77.47 -26.42 51.36 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.004 1.44 . . . . 0.0 109.264 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.478 ' CG ' ' OH ' ' A' ' 16' ' ' TYR . 16.1 ttpp -76.23 -31.89 58.63 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.021 1.45 . . . . 0.0 109.292 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.64 -40.39 56.23 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.964 1.415 . . . . 0.0 109.289 -179.985 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.53 -32.81 74.4 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.015 1.447 . . . . 0.0 109.244 -179.956 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.5 t-20 -63.37 -48.3 78.48 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.983 1.427 . . . . 0.0 109.302 -179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . 0.478 ' OH ' ' CG ' ' A' ' 12' ' ' LYS . 10.4 m-85 -62.15 -36.61 82.36 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.999 1.437 . . . . 0.0 109.318 -179.836 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.3 -34.6 70.77 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 124.982 1.426 . . . . 0.0 109.276 -179.495 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.423 ' HB2' HD13 ' B' ' 18' ' ' LEU . 55.2 mt -75.96 -44.45 39.81 Favored 'General case' 0 C--O 1.241 0.613 0 O-C-N 125.058 1.474 . . . . 0.0 109.298 179.95 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -66.01 -36.34 83.02 Favored 'General case' 0 C--O 1.238 0.482 0 O-C-N 124.962 1.414 . . . . 0.0 109.353 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 20.3 m-20 -67.99 -28.35 67.35 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.081 1.488 . . . . 0.0 109.244 -179.979 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 3.7 tt0 -83.53 -38.04 22.26 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 125.051 1.47 . . . . 0.0 109.314 -179.993 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 49.1 t -76.99 -39.34 29.37 Favored 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 124.903 1.377 . . . . 0.0 109.274 -179.994 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.24 -21.06 66.28 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.924 1.39 . . . . 0.0 109.258 -179.996 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -91.39 -29.99 16.77 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.972 1.42 . . . . 0.0 109.289 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 69.4 mt -83.14 -35.54 25.48 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.027 1.454 . . . . 0.0 109.335 179.956 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.545 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -57.78 -26.84 62.46 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.014 1.446 . . . . 0.0 109.263 -179.964 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . 0.515 ' NZ ' ' CB ' ' A' ' 27' ' ' LYS . 0.0 OUTLIER -78.17 -13.64 59.78 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.959 1.412 . . . . 0.0 109.329 -179.958 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.552 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -107.26 -33.66 7.34 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.07 1.481 . . . . 0.0 109.334 179.97 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.554 ' C ' ' H ' ' A' ' 31' ' ' GLU . 5.6 t -110.35 -57.51 4.04 Favored 'Isoleucine or valine' 0 C--O 1.24 0.59 0 O-C-N 124.971 1.419 . . . . 0.0 109.265 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . 0.531 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -61.66 2.89 0.74 Allowed Glycine 0 C--N 1.345 1.034 0 N-CA-C 109.326 -1.51 . . . . 0.0 109.326 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.554 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -43.49 157.37 0.04 OUTLIER 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.066 1.098 . . . . 0.0 109.314 179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.374 0 O-C-N 124.953 1.408 . . . . 0.0 109.363 179.971 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 1' ' ' MET . . . . . 0.566 ' HE2' ' HG3' ' A' ' 1' ' ' MET . 0.1 OUTLIER . . . . . 0 C--O 1.241 0.615 0 CA-C-O 118.427 -0.797 . . . . 0.0 109.264 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -53.67 -35.33 60.95 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.937 1.398 . . . . 0.0 109.307 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.92 -14.79 33.42 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.936 1.398 . . . . 0.0 109.302 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 4' ' ' ILE . . . . . 0.519 HG22 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -75.92 -46.66 34.53 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 125.051 1.469 . . . . 0.0 109.345 179.9 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.08 -33.26 62.63 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.98 1.425 . . . . 0.0 109.271 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 6' ' ' LYS . . . . . 0.442 ' O ' ' CG ' ' B' ' 10' ' ' MET . 1.0 OUTLIER -88.85 -26.48 21.62 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.972 1.42 . . . . 0.0 109.321 -179.995 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 32.2 tptt -56.88 -48.69 77.58 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.937 1.398 . . . . 0.0 109.317 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 8' ' ' MET . . . . . 0.498 ' O ' ' CD1' ' A' ' 11' ' ' LEU . 7.7 ptm -67.09 -23.17 65.82 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.044 1.465 . . . . 0.0 109.286 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 38.1 mt-30 -85.44 -22.35 28.34 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.009 1.443 . . . . 0.0 109.248 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 10' ' ' MET . . . . . 0.442 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.0 OUTLIER -80.33 -36.59 34.0 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 124.982 1.426 . . . . 0.0 109.4 179.929 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 60.8 mt -77.45 -27.4 52.14 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.071 1.482 . . . . 0.0 109.338 179.947 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 12' ' ' LYS . . . . . 0.573 ' HZ1' ' HZ1' ' A' ' 7' ' ' LYS . 0.8 OUTLIER -77.87 -39.64 42.62 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.007 1.442 . . . . 0.0 109.35 179.975 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 13' ' ' LEU . . . . . 0.518 ' HA ' ' CD2' ' B' ' 16' ' ' TYR . 2.1 tm? -65.21 -41.8 94.1 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.994 1.434 . . . . 0.0 109.298 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.58 -31.4 71.44 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.02 1.45 . . . . 0.0 109.372 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.6 t-20 -61.2 -49.45 77.13 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.953 1.408 . . . . 0.0 109.32 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 16' ' ' TYR . . . . . 0.518 ' CD2' ' HA ' ' B' ' 13' ' ' LEU . 1.0 OUTLIER -56.35 -43.08 78.76 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 125.047 1.467 . . . . 0.0 109.297 -179.769 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.83 -43.51 83.54 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.076 1.485 . . . . 0.0 109.301 -179.528 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 18' ' ' LEU . . . . . 0.423 HD13 ' HB2' ' A' ' 18' ' ' LEU . 84.5 mt -63.5 -36.94 85.44 Favored 'General case' 0 C--O 1.241 0.636 0 O-C-N 125.015 1.447 . . . . 0.0 109.29 179.945 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -68.18 -54.52 17.28 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.02 1.45 . . . . 0.0 109.392 179.951 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 13.6 m-20 -58.37 -32.53 68.66 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.006 1.441 . . . . 0.0 109.284 179.953 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 34.5 tt0 -78.82 -32.17 46.12 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 124.954 1.409 . . . . 0.0 109.334 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.1 t -78.0 -38.18 23.99 Favored 'Isoleucine or valine' 0 C--O 1.239 0.526 0 O-C-N 124.905 1.378 . . . . 0.0 109.332 179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.69 -21.12 64.44 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.994 1.434 . . . . 0.0 109.309 179.969 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 12.2 mtt180 -90.23 -32.94 16.36 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 124.994 1.434 . . . . 0.0 109.306 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 25' ' ' LEU . . . . . 0.422 HD11 ' CD ' ' A' ' 26' ' ' LYS . 41.3 mt -79.21 -40.63 30.24 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 124.937 1.398 . . . . 0.0 109.291 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 1.4 mtpt -62.38 -27.24 68.94 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.024 1.453 . . . . 0.0 109.298 179.964 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -80.12 -11.76 59.73 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.018 1.449 . . . . 0.0 109.281 -179.928 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 28' ' ' LEU . . . . . 0.542 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -104.24 -34.79 8.22 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.026 1.454 . . . . 0.0 109.292 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 29' ' ' VAL . . . . . 0.552 HG13 ' CD2' ' A' ' 28' ' ' LEU . 10.3 t -109.35 -63.18 1.94 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 124.975 1.422 . . . . 0.0 109.302 179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -54.48 -8.84 1.35 Allowed Glycine 0 C--N 1.345 1.049 0 N-CA-C 109.305 -1.518 . . . . 0.0 109.305 -179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.456 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.8 OUTLIER -61.51 162.15 8.56 Favored 'General case' 0 C--O 1.239 0.524 0 O-C-N 124.917 1.01 . . . . 0.0 109.259 179.991 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.441 0 O-C-N 124.962 1.414 . . . . 0.0 109.305 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.484 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.239 0.542 0 CA-C-O 118.45 -0.786 . . . . 0.0 109.302 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.3 -34.85 35.02 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 125.009 1.443 . . . . 0.0 109.329 -179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.16 -14.79 30.45 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 125.064 1.477 . . . . 0.0 109.327 179.935 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.528 HG22 ' CG2' ' B' ' 4' ' ' ILE . 1.0 OUTLIER -78.61 -45.36 25.61 Favored 'Isoleucine or valine' 0 C--O 1.24 0.596 0 O-C-N 125.05 1.469 . . . . 0.0 109.26 -179.915 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.1 -35.91 60.15 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 124.955 1.409 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.462 ' O ' ' CG ' ' A' ' 10' ' ' MET . 0.8 OUTLIER -85.87 -30.88 22.55 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.03 1.456 . . . . 0.0 109.294 179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 28.8 tptt -51.0 -43.94 60.89 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.054 1.471 . . . . 0.0 109.333 179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . 0.493 ' HE3' HD13 ' B' ' 4' ' ' ILE . 8.3 ptp -75.93 -22.32 56.13 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.934 1.396 . . . . 0.0 109.275 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.426 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 30.4 mt-30 -73.28 -30.16 63.23 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.938 1.399 . . . . 0.0 109.263 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.462 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -79.79 -36.57 36.83 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 124.96 1.413 . . . . 0.0 109.304 -179.972 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.401 ' HB3' ' HB3' ' B' ' 11' ' ' LEU . 30.7 mt -77.59 -26.86 51.08 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.964 1.415 . . . . 0.0 109.297 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.436 ' HG3' ' CD1' ' B' ' 11' ' ' LEU . 13.8 mtmm -75.35 -36.35 61.0 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.978 1.424 . . . . 0.0 109.344 179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.74 -41.61 64.96 Favored 'General case' 0 C--O 1.241 0.617 0 O-C-N 124.976 1.422 . . . . 0.0 109.322 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -66.7 -31.55 72.28 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.976 1.422 . . . . 0.0 109.343 179.979 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.9 t-20 -64.89 -48.31 74.66 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 124.975 1.422 . . . . 0.0 109.292 -179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 4.6 m-85 -65.05 -36.54 84.68 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.064 1.478 . . . . 0.0 109.31 -179.804 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.5 -33.95 76.14 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 124.911 1.382 . . . . 0.0 109.312 -179.463 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.4 ' HB3' ' HB3' ' B' ' 18' ' ' LEU . 42.3 mt -77.19 -44.51 29.86 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.97 1.419 . . . . 0.0 109.293 179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -68.8 -33.83 74.5 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.945 1.403 . . . . 0.0 109.259 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 27.2 m-20 -67.08 -34.77 78.37 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 125.015 1.447 . . . . 0.0 109.313 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.425 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 2.3 tt0 -80.74 -44.67 18.28 Favored 'General case' 0 C--O 1.24 0.599 0 O-C-N 125.051 1.469 . . . . 0.0 109.327 179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.509 HG23 ' CG2' ' B' ' 22' ' ' VAL . 15.1 t -64.68 -32.47 58.06 Favored 'Isoleucine or valine' 0 C--O 1.24 0.602 0 O-C-N 124.951 1.407 . . . . 0.0 109.318 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -59.0 -20.7 55.52 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.956 1.41 . . . . 0.0 109.284 179.944 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -91.81 -39.82 11.55 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.047 1.467 . . . . 0.0 109.336 179.967 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.476 ' CD2' ' HB3' ' B' ' 25' ' ' LEU . 6.8 mp -72.73 -40.77 65.84 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.976 1.423 . . . . 0.0 109.292 179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.581 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -59.45 -24.73 63.78 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.986 1.429 . . . . 0.0 109.258 -179.907 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -81.41 -16.06 53.3 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 124.963 1.415 . . . . 0.0 109.242 -179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.533 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.6 OUTLIER -106.72 -34.32 7.33 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.012 1.445 . . . . 0.0 109.317 -179.977 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.463 ' C ' ' H ' ' A' ' 31' ' ' GLU . 6.3 t -105.54 -59.19 3.49 Favored 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 124.968 1.418 . . . . 0.0 109.32 179.974 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . 0.478 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -61.71 -1.5 2.73 Favored Glycine 0 C--N 1.346 1.094 0 N-CA-C 109.292 -1.523 . . . . 0.0 109.292 -179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.463 ' H ' ' C ' ' A' ' 29' ' ' VAL . 4.2 pt-20 -43.2 133.67 3.91 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.985 1.05 . . . . 0.0 109.235 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.642 ' HE ' ' N ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.44 0 O-C-N 125.005 1.441 . . . . 0.0 109.337 179.966 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 1' ' ' MET . . . . . 0.438 ' O ' ' CD ' ' B' ' 5' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--O 1.24 0.568 0 CA-C-O 118.375 -0.821 . . . . 0.0 109.238 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -53.05 -42.26 65.59 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.055 1.472 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -82.33 -17.76 44.59 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 125.037 1.461 . . . . 0.0 109.245 -179.958 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 4' ' ' ILE . . . . . 0.528 ' CG2' HG22 ' A' ' 4' ' ' ILE . 1.0 OUTLIER -73.3 -47.16 47.59 Favored 'Isoleucine or valine' 0 C--O 1.24 0.556 0 O-C-N 125.094 1.496 . . . . 0.0 109.336 179.929 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . 0.438 ' CD ' ' O ' ' B' ' 1' ' ' MET . 0.1 OUTLIER -53.27 -34.13 55.99 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.047 1.467 . . . . 0.0 109.276 -179.958 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -90.06 -27.37 19.74 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.97 1.419 . . . . 0.0 109.296 -179.961 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . 0.551 ' HZ2' HD11 ' B' ' 11' ' ' LEU . 8.4 tptp -55.75 -50.63 69.86 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 124.991 1.432 . . . . 0.0 109.309 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -66.72 -23.58 66.13 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 124.959 1.412 . . . . 0.0 109.288 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 9' ' ' GLN . . . . . 0.545 ' HA ' ' CG ' ' B' ' 12' ' ' LYS . 31.8 mt-30 -79.08 -22.65 44.96 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.028 1.455 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -86.01 -37.84 18.52 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.024 1.453 . . . . 0.0 109.328 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.551 HD11 ' HZ2' ' B' ' 7' ' ' LYS . 22.6 mt -77.18 -28.33 53.95 Favored 'General case' 0 C--O 1.241 0.611 0 O-C-N 125.067 1.479 . . . . 0.0 109.311 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 12' ' ' LYS . . . . . 0.556 ' HD3' ' CE2' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -77.7 -33.06 53.32 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.92 1.387 . . . . 0.0 109.277 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 13' ' ' LEU . . . . . 0.43 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -74.44 -43.67 55.17 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 124.97 1.419 . . . . 0.0 109.292 179.956 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -65.38 -32.13 73.6 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.968 1.418 . . . . 0.0 109.284 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 7.3 t-20 -66.05 -49.55 67.27 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.04 1.462 . . . . 0.0 109.26 -179.884 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 16' ' ' TYR . . . . . 0.556 ' CE2' ' HD3' ' B' ' 12' ' ' LYS . 3.1 m-30 -59.17 -34.87 72.62 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.064 1.477 . . . . 0.0 109.287 -179.831 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.11 -36.87 61.62 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 125.042 1.464 . . . . 0.0 109.288 -179.486 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 18' ' ' LEU . . . . . 0.4 ' HB3' ' HB3' ' A' ' 18' ' ' LEU . 50.5 mt -70.46 -38.49 74.46 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 125.004 1.44 . . . . 0.0 109.291 179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 3.3 tp10 -67.94 -49.59 60.94 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.964 1.415 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 26.2 m-20 -64.07 -30.12 71.21 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.977 1.423 . . . . 0.0 109.338 179.941 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 55.2 tt0 -80.69 -32.36 35.93 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 125.026 1.454 . . . . 0.0 109.305 179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 22' ' ' VAL . . . . . 0.509 ' CG2' HG23 ' A' ' 22' ' ' VAL . 2.1 t -77.3 -38.65 27.23 Favored 'Isoleucine or valine' 0 C--O 1.24 0.583 0 O-C-N 125.026 1.454 . . . . 0.0 109.301 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -70.04 -22.17 63.11 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.981 1.426 . . . . 0.0 109.348 179.953 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 58.1 mtt-85 -91.06 -26.71 19.03 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.995 1.434 . . . . 0.0 109.338 179.983 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 25' ' ' LEU . . . . . 0.476 ' HB3' ' CD2' ' A' ' 25' ' ' LEU . 46.2 mt -85.62 -41.38 15.27 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.005 1.44 . . . . 0.0 109.299 179.97 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 26' ' ' LYS . . . . . 0.425 ' HD2' HD21 ' A' ' 25' ' ' LEU . 18.3 mmmt -62.42 -25.13 67.79 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.002 1.439 . . . . 0.0 109.322 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 27' ' ' LYS . . . . . 0.503 ' NZ ' ' CB ' ' B' ' 27' ' ' LYS . 0.0 OUTLIER -83.27 -12.36 56.8 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.01 1.444 . . . . 0.0 109.283 179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 28' ' ' LEU . . . . . 0.432 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -100.46 -35.41 9.56 Favored 'General case' 0 C--O 1.241 0.632 0 O-C-N 124.97 1.419 . . . . 0.0 109.28 179.975 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 29' ' ' VAL . . . . . 0.533 HG13 ' CD2' ' A' ' 28' ' ' LEU . 4.3 t -104.31 -66.51 1.21 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.526 0 O-C-N 125.006 1.441 . . . . 0.0 109.331 179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -64.23 0.44 3.64 Favored Glycine 0 C--N 1.346 1.102 0 N-CA-C 109.359 -1.496 . . . . 0.0 109.359 179.897 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.465 ' H ' ' C ' ' B' ' 29' ' ' VAL . 5.6 pt-20 -42.27 130.64 3.72 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.976 1.045 . . . . 0.0 109.305 -179.941 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.344 0.367 0 O-C-N 125.074 1.484 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.469 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.574 0 CA-C-O 118.428 -0.796 . . . . 0.0 109.317 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -51.65 -35.32 41.74 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.943 1.402 . . . . 0.0 109.333 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.57 -14.19 33.01 Favored 'General case' 0 C--O 1.241 0.641 0 O-C-N 124.961 1.413 . . . . 0.0 109.354 179.915 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.522 HG22 ' CG2' ' B' ' 4' ' ' ILE . 1.0 OUTLIER -79.04 -45.71 24.08 Favored 'Isoleucine or valine' 0 C--O 1.239 0.552 0 O-C-N 124.951 1.407 . . . . 0.0 109.285 -179.95 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.424 ' O ' ' HG3' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -53.37 -35.55 60.41 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.026 1.454 . . . . 0.0 109.28 -179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.457 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 5.8 mtpt -86.7 -32.02 20.7 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.018 1.449 . . . . 0.0 109.286 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 10.1 tptt -51.16 -44.04 61.38 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.035 1.459 . . . . 0.0 109.357 -179.962 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . 0.425 ' HG2' ' H ' ' A' ' 8' ' ' MET . 12.6 ptm -76.5 -21.18 56.13 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 125.041 1.463 . . . . 0.0 109.312 179.941 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.457 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 25.5 mt-30 -73.91 -28.47 61.55 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.019 1.449 . . . . 0.0 109.324 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.444 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.4 OUTLIER -80.55 -39.85 27.0 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.047 1.467 . . . . 0.0 109.265 -179.938 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 38.0 mt -77.81 -26.15 49.36 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 125.057 1.473 . . . . 0.0 109.345 -179.988 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.527 ' HG3' ' CZ ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -78.24 -33.19 49.89 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.04 1.463 . . . . 0.0 109.33 -179.997 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.404 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -73.28 -41.42 63.64 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.013 1.445 . . . . 0.0 109.291 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -67.09 -30.48 70.52 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.973 1.421 . . . . 0.0 109.298 179.953 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -64.53 -48.79 73.78 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 125.014 1.446 . . . . 0.0 109.343 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . 0.527 ' CZ ' ' HG3' ' A' ' 12' ' ' LYS . 10.6 m-85 -61.41 -37.29 82.93 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.935 1.397 . . . . 0.0 109.318 -179.811 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -68.98 -33.0 72.98 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.051 1.469 . . . . 0.0 109.337 -179.56 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 22.2 mt -76.51 -44.1 36.55 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.942 1.401 . . . . 0.0 109.36 179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -69.6 -33.81 73.21 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 125.031 1.457 . . . . 0.0 109.25 179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 22.5 m-20 -67.67 -33.79 75.63 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.922 1.389 . . . . 0.0 109.305 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.443 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 0.2 OUTLIER -80.48 -45.94 16.7 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.916 1.385 . . . . 0.0 109.334 179.982 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 3.9 t -59.23 -32.98 49.39 Favored 'Isoleucine or valine' 0 C--O 1.239 0.528 0 O-C-N 124.998 1.436 . . . . 0.0 109.235 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -62.26 -21.92 65.58 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.076 1.485 . . . . 0.0 109.281 -179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 5.1 mtt-85 -90.54 -41.13 11.56 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 125.03 1.456 . . . . 0.0 109.343 179.948 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.552 ' CB ' HG21 ' B' ' 29' ' ' VAL . 6.8 mp -69.49 -38.11 77.53 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.984 1.428 . . . . 0.0 109.307 179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.621 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -59.6 -22.9 62.45 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 124.929 1.393 . . . . 0.0 109.357 179.992 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 1.1 ttmt -79.41 -13.78 59.38 Favored 'General case' 0 C--O 1.241 0.605 0 O-C-N 125.109 1.506 . . . . 0.0 109.262 -179.97 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -110.5 -34.47 6.31 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.995 1.434 . . . . 0.0 109.276 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.536 HG13 ' CD2' ' B' ' 28' ' ' LEU . 2.8 t -106.9 -62.17 2.24 Favored 'Isoleucine or valine' 0 C--O 1.24 0.574 0 O-C-N 124.931 1.394 . . . . 0.0 109.277 -179.934 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . 0.581 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -52.64 -11.19 1.16 Allowed Glycine 0 C--N 1.344 1.005 0 N-CA-C 109.323 -1.511 . . . . 0.0 109.323 179.992 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.451 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -59.75 112.07 1.68 Allowed 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.997 1.057 . . . . 0.0 109.332 179.945 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 3.2 mpt_? . . . . . 0 C--N 1.345 0.381 0 O-C-N 124.969 1.418 . . . . 0.0 109.365 179.96 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 1' ' ' MET . . . . . 0.529 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--O 1.239 0.503 0 CA-C-O 118.377 -0.821 . . . . 0.0 109.28 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 1.2 m-20 -51.85 -36.38 48.12 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 125.019 1.45 . . . . 0.0 109.324 179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.31 -16.17 29.77 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 124.993 1.433 . . . . 0.0 109.272 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 4' ' ' ILE . . . . . 0.529 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.9 OUTLIER -74.48 -46.85 41.92 Favored 'Isoleucine or valine' 0 C--O 1.239 0.545 0 O-C-N 125.03 1.457 . . . . 0.0 109.33 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . 0.436 ' H ' ' HG2' ' B' ' 5' ' ' LYS . 5.5 ptpt -55.05 -33.16 62.46 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.918 1.386 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -88.46 -27.71 21.33 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 125.011 1.445 . . . . 0.0 109.263 -179.918 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 10.3 tptm -55.59 -50.64 69.56 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.948 1.405 . . . . 0.0 109.294 -179.976 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 8' ' ' MET . . . . . 0.412 ' O ' ' CG ' ' B' ' 12' ' ' LYS . 0.0 OUTLIER -63.75 -27.28 69.09 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.003 1.439 . . . . 0.0 109.353 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 9' ' ' GLN . . . . . 0.515 ' HA ' ' CG ' ' B' ' 12' ' ' LYS . 48.4 mt-30 -76.6 -24.27 53.45 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.066 1.479 . . . . 0.0 109.304 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -86.57 -37.77 17.8 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 124.944 1.402 . . . . 0.0 109.299 179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 77.6 mt -76.77 -29.01 55.9 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.952 1.408 . . . . 0.0 109.281 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 12' ' ' LYS . . . . . 0.554 ' HD3' ' CE2' ' B' ' 16' ' ' TYR . 0.2 OUTLIER -78.54 -31.75 47.6 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.014 1.446 . . . . 0.0 109.288 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 13' ' ' LEU . . . . . 0.449 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -77.02 -42.37 38.84 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.01 1.444 . . . . 0.0 109.349 179.932 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.2 t0 -66.42 -34.33 77.71 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 125.001 1.438 . . . . 0.0 109.371 179.941 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 7.7 t-20 -63.8 -50.36 69.25 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.044 1.465 . . . . 0.0 109.319 179.936 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 16' ' ' TYR . . . . . 0.554 ' CE2' ' HD3' ' B' ' 12' ' ' LYS . 2.8 m-30 -58.98 -35.87 73.93 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.036 1.46 . . . . 0.0 109.307 -179.807 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -73.45 -41.26 63.41 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.042 1.464 . . . . 0.0 109.298 -179.562 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 61.3 mt -66.22 -38.15 87.24 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.038 1.461 . . . . 0.0 109.333 179.984 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.9 OUTLIER -66.78 -53.19 35.59 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.939 1.4 . . . . 0.0 109.315 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 27.3 m-20 -62.33 -30.64 71.31 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.962 1.413 . . . . 0.0 109.303 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -79.12 -32.87 44.66 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.993 1.433 . . . . 0.0 109.267 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.69 -36.93 23.44 Favored 'Isoleucine or valine' 0 C--O 1.238 0.489 0 O-C-N 125.049 1.468 . . . . 0.0 109.304 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.12 -21.23 64.95 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.037 1.461 . . . . 0.0 109.302 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 30.5 mtt180 -92.98 -29.52 15.81 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.051 1.469 . . . . 0.0 109.321 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 25' ' ' LEU . . . . . 0.552 HD11 ' HZ2' ' A' ' 26' ' ' LYS . 76.1 mt -82.31 -38.51 24.21 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.022 1.451 . . . . 0.0 109.317 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 26' ' ' LYS . . . . . 0.445 ' HA ' ' H ' ' B' ' 30' ' ' GLY . 0.9 OUTLIER -59.19 -24.84 63.45 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 125.027 1.454 . . . . 0.0 109.261 -179.967 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.11 -13.37 59.89 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 124.968 1.417 . . . . 0.0 109.333 -179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 28' ' ' LEU . . . . . 0.536 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -108.48 -31.98 7.59 Favored 'General case' 0 C--O 1.239 0.51 0 O-C-N 125.037 1.461 . . . . 0.0 109.419 179.916 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 29' ' ' VAL . . . . . 0.552 HG21 ' CB ' ' A' ' 25' ' ' LEU . 5.4 t -107.92 -64.91 1.55 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.561 0 O-C-N 124.986 1.429 . . . . 0.0 109.292 179.901 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.445 ' H ' ' HA ' ' B' ' 26' ' ' LYS . . . -53.67 -9.98 1.37 Allowed Glycine 0 C--N 1.345 1.078 0 N-CA-C 109.338 -1.505 . . . . 0.0 109.338 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.443 ' H ' ' C ' ' B' ' 29' ' ' VAL . 1.0 OUTLIER -58.3 114.21 2.31 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.003 1.061 . . . . 0.0 109.285 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . 0.42 ' HG2' ' H ' ' B' ' 32' ' ' ARG . 2.0 mmm-85 . . . . . 0 C--N 1.346 0.43 0 O-C-N 124.934 1.396 . . . . 0.0 109.324 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.471 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 3.3 ttp . . . . . 0 C--O 1.24 0.557 0 CA-C-O 118.435 -0.793 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -51.53 -35.07 39.14 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.957 1.411 . . . . 0.0 109.238 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.85 -14.64 31.42 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.966 1.417 . . . . 0.0 109.234 -179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.471 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -78.31 -45.46 26.46 Favored 'Isoleucine or valine' 0 C--O 1.24 0.581 0 O-C-N 124.958 1.412 . . . . 0.0 109.267 179.984 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.6 -35.85 61.31 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.022 1.452 . . . . 0.0 109.365 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.436 ' O ' ' CG ' ' A' ' 10' ' ' MET . 2.9 mtpt -86.65 -31.73 20.93 Favored 'General case' 0 C--O 1.241 0.622 0 O-C-N 124.948 1.405 . . . . 0.0 109.268 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 27.2 tptt -51.53 -44.82 62.74 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 124.926 1.391 . . . . 0.0 109.261 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . 0.561 ' CE ' HD13 ' B' ' 4' ' ' ILE . 2.2 ptp -74.74 -22.19 58.94 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 124.973 1.42 . . . . 0.0 109.249 -179.934 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.42 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 28.6 mt-30 -72.76 -30.93 64.52 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.065 1.478 . . . . 0.0 109.32 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.436 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -80.18 -35.17 36.78 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 125.069 1.481 . . . . 0.0 109.283 -179.994 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.411 ' CD2' ' HE3' ' B' ' 12' ' ' LYS . 11.7 mt -77.55 -26.93 51.37 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.913 1.383 . . . . 0.0 109.323 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.425 ' HG3' ' CD1' ' B' ' 11' ' ' LEU . 7.5 mttt -75.74 -36.88 59.78 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.915 1.384 . . . . 0.0 109.297 -179.993 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.403 ' CD2' ' O ' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -71.74 -41.47 68.44 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.038 1.461 . . . . 0.0 109.326 179.96 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -67.34 -35.86 80.25 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.019 1.449 . . . . 0.0 109.305 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.7 t-20 -61.03 -50.28 73.96 Favored 'General case' 0 C--O 1.241 0.617 0 O-C-N 124.992 1.433 . . . . 0.0 109.206 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . 0.412 ' N ' ' CD1' ' A' ' 16' ' ' TYR . 1.0 OUTLIER -65.01 -36.78 85.51 Favored 'General case' 0 C--O 1.241 0.618 0 O-C-N 124.94 1.4 . . . . 0.0 109.269 -179.752 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -68.86 -33.45 73.83 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.969 1.418 . . . . 0.0 109.331 -179.549 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 44.9 mt -77.3 -50.05 13.68 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.038 1.462 . . . . 0.0 109.251 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . 0.448 ' O ' ' CB ' ' A' ' 23' ' ' ALA . 1.6 mt-10 -59.24 -28.11 66.39 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.999 1.437 . . . . 0.0 109.32 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 34.4 m-20 -71.56 -26.85 62.8 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.037 1.461 . . . . 0.0 109.335 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -87.93 -37.33 16.52 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.007 1.442 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.569 HG13 ' CD1' ' B' ' 25' ' ' LEU . 47.8 t -76.74 -42.49 33.83 Favored 'Isoleucine or valine' 0 C--O 1.24 0.596 0 O-C-N 125.055 1.472 . . . . 0.0 109.311 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.448 ' CB ' ' O ' ' A' ' 19' ' ' GLU . . . -64.98 -20.14 66.34 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.973 1.42 . . . . 0.0 109.236 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 4.3 mtt85 -95.16 -14.51 24.07 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.005 1.44 . . . . 0.0 109.388 179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.513 HD11 ' HZ2' ' B' ' 26' ' ' LYS . 55.2 mt -100.06 -36.78 9.23 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 124.956 1.41 . . . . 0.0 109.307 179.927 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.503 ' CG ' ' O ' ' A' ' 22' ' ' VAL . 0.2 OUTLIER -57.31 -28.73 63.33 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.028 1.455 . . . . 0.0 109.266 -179.959 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 3.4 ttpp -66.28 -12.46 56.54 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.991 1.432 . . . . 0.0 109.339 -179.962 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.509 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.6 OUTLIER -107.37 -32.25 7.83 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.038 1.461 . . . . 0.0 109.359 179.919 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.577 HG13 ' CD2' ' B' ' 28' ' ' LEU . 11.2 t -107.41 -67.43 1.13 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.574 0 O-C-N 125.026 1.454 . . . . 0.0 109.337 179.895 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . 0.407 ' N ' ' O ' ' A' ' 26' ' ' LYS . . . -52.36 -10.67 0.92 Allowed Glycine 0 C--N 1.346 1.097 0 N-CA-C 109.313 -1.515 . . . . 0.0 109.313 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.451 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.7 OUTLIER -60.79 162.86 6.21 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 124.956 1.033 . . . . 0.0 109.292 179.93 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.389 0 O-C-N 125.036 1.46 . . . . 0.0 109.308 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 1' ' ' MET . . . . . 0.417 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.24 0.575 0 CA-C-O 118.408 -0.806 . . . . 0.0 109.366 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 4.6 m-20 -52.46 -35.23 51.99 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.012 1.445 . . . . 0.0 109.252 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.53 -17.32 28.82 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.061 1.475 . . . . 0.0 109.269 -179.909 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 4' ' ' ILE . . . . . 0.561 HD13 ' CE ' ' A' ' 8' ' ' MET . 1.0 OUTLIER -74.17 -46.82 43.75 Favored 'Isoleucine or valine' 0 C--O 1.24 0.57 0 O-C-N 125.0 1.437 . . . . 0.0 109.348 179.962 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . 0.407 ' HG2' ' O ' ' B' ' 1' ' ' MET . 0.0 OUTLIER -54.88 -33.64 62.17 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.95 1.407 . . . . 0.0 109.307 -179.927 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 3.3 mttm -89.01 -27.78 20.64 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.009 1.443 . . . . 0.0 109.385 179.893 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 20.0 tptt -55.7 -48.62 74.81 Favored 'General case' 0 C--O 1.241 0.63 0 O-C-N 124.931 1.394 . . . . 0.0 109.297 -179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 8' ' ' MET . . . . . 0.451 ' CE ' HD13 ' A' ' 4' ' ' ILE . 0.0 OUTLIER -66.62 -25.51 66.63 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.994 1.434 . . . . 0.0 109.388 179.959 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 40.8 mt-30 -79.11 -24.19 43.57 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 125.007 1.442 . . . . 0.0 109.324 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 1.0 OUTLIER -80.6 -39.33 27.71 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.004 1.44 . . . . 0.0 109.3 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.425 ' CD1' ' HG3' ' A' ' 12' ' ' LYS . 10.1 mt -77.14 -27.23 53.82 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.045 1.466 . . . . 0.0 109.322 179.967 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 12' ' ' LYS . . . . . 0.411 ' HE3' ' CD2' ' A' ' 11' ' ' LEU . 0.0 OUTLIER -76.84 -33.01 57.94 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.968 1.418 . . . . 0.0 109.323 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 13' ' ' LEU . . . . . 0.442 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.31 -45.43 39.76 Favored 'General case' 0 C--O 1.239 0.516 0 O-C-N 125.014 1.446 . . . . 0.0 109.292 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -62.1 -32.42 72.98 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 125.017 1.448 . . . . 0.0 109.255 -179.921 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.9 t-20 -63.98 -50.56 68.08 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.117 1.511 . . . . 0.0 109.257 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 16' ' ' TYR . . . . . . . . . . . . . 3.7 m-85 -61.51 -33.52 73.94 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.016 1.447 . . . . 0.0 109.272 -179.776 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -73.03 -35.26 66.72 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.024 1.453 . . . . 0.0 109.298 -179.505 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 56.8 mt -71.41 -37.27 71.52 Favored 'General case' 0 C--O 1.239 0.527 0 O-C-N 124.996 1.435 . . . . 0.0 109.365 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -66.71 -49.89 64.58 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.027 1.454 . . . . 0.0 109.261 -179.964 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 20' ' ' ASN . . . . . 0.451 ' O ' ' CD ' ' B' ' 24' ' ' ARG . 20.5 m-80 -62.8 -31.87 72.94 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.002 1.439 . . . . 0.0 109.343 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 1.2 tp10 -78.99 -29.78 43.94 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.994 1.433 . . . . 0.0 109.284 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 22' ' ' VAL . . . . . 0.423 ' CG2' HG22 ' A' ' 22' ' ' VAL . 2.3 t -78.1 -43.32 27.89 Favored 'Isoleucine or valine' 0 C--O 1.239 0.519 0 O-C-N 124.961 1.413 . . . . 0.0 109.341 179.911 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.18 -17.8 63.85 Favored 'General case' 0 C--O 1.241 0.605 0 O-C-N 125.034 1.459 . . . . 0.0 109.264 -179.994 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 24' ' ' ARG . . . . . 0.451 ' CD ' ' O ' ' B' ' 20' ' ' ASN . 0.0 OUTLIER -94.05 -24.72 17.49 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.004 1.44 . . . . 0.0 109.368 -180.0 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 25' ' ' LEU . . . . . 0.569 ' CD1' HG13 ' A' ' 22' ' ' VAL . 38.2 mt -87.41 -38.38 16.19 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.94 1.4 . . . . 0.0 109.341 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 26' ' ' LYS . . . . . 0.595 ' HA ' ' CE ' ' B' ' 26' ' ' LYS . 0.0 OUTLIER -63.35 -25.2 68.19 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.962 1.414 . . . . 0.0 109.303 179.944 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.18 -11.82 59.7 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 124.953 1.408 . . . . 0.0 109.325 179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 28' ' ' LEU . . . . . 0.577 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.65 -34.32 7.77 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 125.003 1.439 . . . . 0.0 109.292 179.992 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 29' ' ' VAL . . . . . 0.509 HG13 ' CD2' ' A' ' 28' ' ' LEU . 6.2 t -107.8 -60.18 3.0 Favored 'Isoleucine or valine' 0 C--O 1.24 0.569 0 O-C-N 124.986 1.429 . . . . 0.0 109.321 -179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -61.77 -1.57 2.84 Favored Glycine 0 C--N 1.346 1.108 0 N-CA-C 109.264 -1.534 . . . . 0.0 109.264 -179.947 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.476 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.0 OUTLIER -51.9 166.55 0.14 Allowed 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.999 1.058 . . . . 0.0 109.253 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 1.5 mmm180 . . . . . 0 C--N 1.346 0.422 0 O-C-N 124.956 1.41 . . . . 0.0 109.298 -179.996 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.458 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.0 OUTLIER . . . . . 0 C--O 1.24 0.567 0 CA-C-O 118.415 -0.802 . . . . 0.0 109.285 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -52.45 -34.98 51.23 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 124.953 1.408 . . . . 0.0 109.32 -179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.46 -14.15 33.37 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.965 1.415 . . . . 0.0 109.292 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.458 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -78.75 -45.67 24.94 Favored 'Isoleucine or valine' 0 C--O 1.24 0.591 0 O-C-N 125.008 1.443 . . . . 0.0 109.369 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.34 -35.48 60.28 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.976 1.423 . . . . 0.0 109.308 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.454 ' O ' ' CG ' ' A' ' 10' ' ' MET . 3.4 mtpp -85.59 -31.92 22.37 Favored 'General case' 0 C--O 1.239 0.506 0 O-C-N 124.913 1.383 . . . . 0.0 109.299 -179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 15.5 tptm -50.92 -43.82 60.06 Favored 'General case' 0 C--O 1.239 0.516 0 O-C-N 125.051 1.47 . . . . 0.0 109.293 -179.948 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -76.17 -20.56 57.43 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.944 1.402 . . . . 0.0 109.273 -179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.423 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 28.1 mt-30 -76.07 -28.6 57.67 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.041 1.463 . . . . 0.0 109.346 -179.953 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.454 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.4 OUTLIER -79.33 -36.47 39.46 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.933 1.396 . . . . 0.0 109.343 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.572 ' CD2' ' HD3' ' B' ' 12' ' ' LYS . 31.4 mt -76.9 -28.95 55.52 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.914 1.384 . . . . 0.0 109.295 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.606 ' HE2' ' HZ3' ' B' ' 7' ' ' LYS . 0.3 OUTLIER -76.21 -33.62 59.26 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.965 1.416 . . . . 0.0 109.305 -179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.404 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -70.76 -39.41 73.27 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.06 1.475 . . . . 0.0 109.315 -179.999 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -69.93 -30.79 68.28 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.999 1.437 . . . . 0.0 109.293 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.9 t-20 -63.23 -48.57 77.71 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 125.007 1.442 . . . . 0.0 109.281 -179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -61.57 -37.2 82.96 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.025 1.453 . . . . 0.0 109.248 -179.783 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -70.77 -33.38 70.72 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 124.997 1.436 . . . . 0.0 109.321 -179.529 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.438 ' HB2' HD13 ' B' ' 18' ' ' LEU . 47.1 mt -76.06 -45.07 36.01 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 124.959 1.412 . . . . 0.0 109.329 179.999 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -62.86 -35.56 80.37 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.016 1.447 . . . . 0.0 109.288 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.493 ' O ' ' CD ' ' A' ' 24' ' ' ARG . 40.4 m-20 -69.75 -26.51 64.34 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 125.037 1.461 . . . . 0.0 109.315 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -83.01 -34.79 26.22 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.997 1.436 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 65.0 t -78.44 -42.06 25.99 Favored 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 125.008 1.443 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -67.46 -16.72 64.37 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.024 1.452 . . . . 0.0 109.245 -179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . 0.493 ' CD ' ' O ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -97.77 -25.57 15.02 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 124.986 1.429 . . . . 0.0 109.334 179.977 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 54.9 mt -88.31 -35.22 17.34 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 124.967 1.417 . . . . 0.0 109.277 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.547 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -59.47 -25.58 64.53 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.018 1.449 . . . . 0.0 109.305 -179.972 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 1.8 ttmm -78.68 -12.56 60.03 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.039 1.462 . . . . 0.0 109.267 -179.991 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.558 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -108.95 -34.27 6.68 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.977 1.423 . . . . 0.0 109.357 179.925 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.555 HG13 ' CD2' ' B' ' 28' ' ' LEU . 6.8 t -109.27 -62.12 2.27 Favored 'Isoleucine or valine' 0 C--O 1.239 0.54 0 O-C-N 125.031 1.457 . . . . 0.0 109.342 179.93 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . 0.513 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -52.57 -10.05 0.85 Allowed Glycine 0 C--N 1.346 1.115 0 N-CA-C 109.343 -1.503 . . . . 0.0 109.343 179.958 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.461 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.0 OUTLIER -58.85 159.16 7.22 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 124.984 1.049 . . . . 0.0 109.338 179.923 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.346 0.417 0 O-C-N 125.004 1.44 . . . . 0.0 109.335 179.966 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 1' ' ' MET . . . . . 0.548 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 7.3 ttp . . . . . 0 C--O 1.239 0.524 0 CA-C-O 118.423 -0.799 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 2' ' ' ASP . . . . . 0.465 ' HA ' ' CD ' ' B' ' 5' ' ' LYS . 1.2 m-20 -47.73 -26.44 1.57 Allowed 'General case' 0 C--O 1.24 0.587 0 O-C-N 124.985 1.428 . . . . 0.0 109.256 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -101.76 -20.41 14.96 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 125.029 1.456 . . . . 0.0 109.265 -179.936 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 4' ' ' ILE . . . . . 0.548 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.8 OUTLIER -73.03 -43.4 58.63 Favored 'Isoleucine or valine' 0 C--O 1.239 0.501 0 O-C-N 124.972 1.42 . . . . 0.0 109.306 -179.952 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . 0.465 ' CD ' ' HA ' ' B' ' 2' ' ' ASP . 0.0 OUTLIER -59.98 -32.04 70.47 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.02 1.45 . . . . 0.0 109.306 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 9.9 mttt -90.11 -27.79 19.41 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 125.027 1.454 . . . . 0.0 109.344 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . 0.606 ' HZ3' ' HE2' ' A' ' 12' ' ' LYS . 8.6 tptp -57.94 -49.22 77.52 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 124.982 1.426 . . . . 0.0 109.24 -179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 8' ' ' MET . . . . . 0.417 ' O ' ' HB2' ' B' ' 12' ' ' LYS . 0.0 OUTLIER -63.75 -25.01 68.0 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.071 1.482 . . . . 0.0 109.302 -179.958 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 53.9 mt-30 -83.31 -22.6 32.88 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.968 1.418 . . . . 0.0 109.256 -179.933 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.6 OUTLIER -79.32 -36.76 39.06 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.971 1.419 . . . . 0.0 109.307 179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.457 ' CD1' ' HG2' ' A' ' 12' ' ' LYS . 58.8 mt -77.71 -28.0 50.82 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.04 1.463 . . . . 0.0 109.283 -179.962 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 12' ' ' LYS . . . . . 0.572 ' HD3' ' CD2' ' A' ' 11' ' ' LEU . 0.1 OUTLIER -78.12 -39.16 42.11 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 124.979 1.425 . . . . 0.0 109.4 179.933 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 13' ' ' LEU . . . . . 0.527 ' HA ' ' CD2' ' B' ' 16' ' ' TYR . 1.5 tm? -66.83 -40.94 88.13 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.013 1.446 . . . . 0.0 109.375 179.968 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.37 -31.0 70.06 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.976 1.423 . . . . 0.0 109.39 179.91 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.0 t-20 -63.33 -48.57 77.47 Favored 'General case' 0 C--O 1.239 0.521 0 O-C-N 125.031 1.457 . . . . 0.0 109.334 179.924 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 16' ' ' TYR . . . . . 0.527 ' CD2' ' HA ' ' B' ' 13' ' ' LEU . 1.3 m-85 -58.21 -39.77 79.87 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.977 1.423 . . . . 0.0 109.255 -179.816 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -70.43 -39.14 74.58 Favored 'General case' 0 C--O 1.239 0.515 0 O-C-N 124.965 1.415 . . . . 0.0 109.356 -179.547 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 18' ' ' LEU . . . . . 0.438 HD13 ' HB2' ' A' ' 18' ' ' LEU . 77.4 mt -69.32 -37.26 77.66 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.033 1.458 . . . . 0.0 109.299 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 4.2 tp10 -69.95 -50.88 37.57 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.995 1.435 . . . . 0.0 109.324 179.996 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 11.3 m-80 -61.73 -30.45 70.78 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.033 1.458 . . . . 0.0 109.355 179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 14.9 tt0 -81.0 -32.97 34.03 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 124.905 1.378 . . . . 0.0 109.331 179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.39 -37.69 25.56 Favored 'Isoleucine or valine' 0 C--O 1.24 0.566 0 O-C-N 125.009 1.443 . . . . 0.0 109.261 179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.8 -20.27 63.47 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.969 1.418 . . . . 0.0 109.295 179.997 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -90.03 -27.55 19.65 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.027 1.454 . . . . 0.0 109.249 -179.973 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 25' ' ' LEU . . . . . 0.455 HD11 ' HZ2' ' A' ' 26' ' ' LYS . 34.7 mt -86.63 -39.01 16.52 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 125.015 1.447 . . . . 0.0 109.313 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 1.1 mtpt -63.3 -25.34 68.26 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.001 1.438 . . . . 0.0 109.314 179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -80.99 -10.42 59.71 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.036 1.46 . . . . 0.0 109.299 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 28' ' ' LEU . . . . . 0.555 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.32 -35.08 7.65 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 125.05 1.469 . . . . 0.0 109.23 -179.918 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 29' ' ' VAL . . . . . 0.558 HG13 ' CD2' ' A' ' 28' ' ' LEU . 12.1 t -108.23 -64.8 1.58 Allowed 'Isoleucine or valine' 0 C--O 1.241 0.628 0 O-C-N 124.94 1.4 . . . . 0.0 109.329 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -56.01 -6.5 1.35 Allowed Glycine 0 C--N 1.345 1.074 0 N-CA-C 109.264 -1.535 . . . . 0.0 109.264 -179.995 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.489 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.2 OUTLIER -70.49 119.81 15.21 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.027 1.075 . . . . 0.0 109.302 -179.983 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . 0.509 ' H ' ' HD3' ' B' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.45 0 O-C-N 124.982 1.426 . . . . 0.0 109.318 -179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.479 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 2.9 ttp . . . . . 0 C--O 1.241 0.608 0 CA-C-O 118.397 -0.811 . . . . 0.0 109.23 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -52.55 -35.28 53.35 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.993 1.433 . . . . 0.0 109.319 -179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.33 -14.56 32.87 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.0 1.437 . . . . 0.0 109.29 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.684 HD13 ' HE3' ' B' ' 8' ' ' MET . 0.9 OUTLIER -76.73 -46.05 31.25 Favored 'Isoleucine or valine' 0 C--O 1.24 0.555 0 O-C-N 125.009 1.443 . . . . 0.0 109.278 179.957 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.404 ' O ' ' HG3' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -54.9 -34.55 63.19 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 124.98 1.425 . . . . 0.0 109.302 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.439 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 0.0 OUTLIER -86.82 -32.69 20.17 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.027 1.454 . . . . 0.0 109.282 -179.988 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . 0.422 ' HG2' ' HZ2' ' A' ' 7' ' ' LYS . 7.1 tptp -52.57 -49.54 64.77 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.03 1.456 . . . . 0.0 109.326 -179.975 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 7.3 ptt? -68.89 -25.95 64.87 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.992 1.433 . . . . 0.0 109.281 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.439 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 23.6 mt-30 -74.14 -25.67 59.88 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.996 1.435 . . . . 0.0 109.278 -179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.2 mtt -79.69 -39.49 31.16 Favored 'General case' 0 C--O 1.241 0.612 0 O-C-N 124.966 1.416 . . . . 0.0 109.258 179.987 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.56 ' CD1' ' HG2' ' B' ' 12' ' ' LYS . 23.1 mt -77.71 -26.8 50.39 Favored 'General case' 0 C--O 1.241 0.636 0 O-C-N 124.935 1.397 . . . . 0.0 109.322 -179.967 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.515 ' HG2' ' CZ ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -76.15 -30.9 58.32 Favored 'General case' 0 C--O 1.241 0.617 0 O-C-N 124.944 1.402 . . . . 0.0 109.257 -179.993 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.62 -41.42 46.0 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 124.973 1.421 . . . . 0.0 109.338 179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -66.94 -31.42 71.98 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.005 1.441 . . . . 0.0 109.26 -179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 7.3 t-20 -62.52 -49.17 76.38 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.982 1.426 . . . . 0.0 109.35 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . 0.515 ' CZ ' ' HG2' ' A' ' 12' ' ' LYS . 7.3 m-30 -61.66 -36.93 82.23 Favored 'General case' 0 C--O 1.241 0.628 0 O-C-N 125.048 1.468 . . . . 0.0 109.277 -179.794 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.36 -33.77 69.86 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.967 1.417 . . . . 0.0 109.288 -179.548 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.439 ' HB2' HD13 ' B' ' 18' ' ' LEU . 41.7 mt -76.73 -44.51 33.01 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 124.925 1.391 . . . . 0.0 109.251 -179.95 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -62.14 -36.03 80.56 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.038 1.461 . . . . 0.0 109.26 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 17.9 m-20 -70.17 -26.8 64.08 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.987 1.429 . . . . 0.0 109.242 -179.891 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.7 tm-20 -83.61 -37.51 22.79 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.034 1.459 . . . . 0.0 109.287 179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 52.9 t -77.77 -37.53 23.98 Favored 'Isoleucine or valine' 0 C--O 1.24 0.579 0 O-C-N 124.988 1.43 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.74 -25.21 66.39 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.005 1.44 . . . . 0.0 109.307 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.4 mtp180 -88.15 -28.87 20.96 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.004 1.44 . . . . 0.0 109.294 -179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.572 ' CD2' ' HB ' ' B' ' 29' ' ' VAL . 72.5 mt -82.71 -37.33 24.88 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.989 1.431 . . . . 0.0 109.267 -179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.55 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.87 -23.5 60.98 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.977 1.423 . . . . 0.0 109.351 179.968 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -79.11 -10.01 59.71 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.018 1.449 . . . . 0.0 109.3 -179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.472 HD22 HG13 ' B' ' 29' ' ' VAL . 0.2 OUTLIER -111.33 -36.11 5.66 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 124.974 1.421 . . . . 0.0 109.312 -179.956 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.477 ' C ' ' H ' ' A' ' 31' ' ' GLU . 7.2 t -109.71 -58.36 3.73 Favored 'Isoleucine or valine' 0 C--O 1.24 0.561 0 O-C-N 125.085 1.491 . . . . 0.0 109.307 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . 0.547 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -54.35 -7.56 0.91 Allowed Glycine 0 C--N 1.346 1.107 0 N-CA-C 109.321 -1.512 . . . . 0.0 109.321 179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.477 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.0 OUTLIER -78.84 104.72 9.67 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.999 1.058 . . . . 0.0 109.329 179.947 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.616 ' CD ' ' H ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.404 0 O-C-N 124.991 1.432 . . . . 0.0 109.283 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 1' ' ' MET . . . . . 0.51 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 3.8 ttm . . . . . 0 C--O 1.239 0.538 0 CA-C-O 118.441 -0.79 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -53.0 -34.31 55.68 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.967 1.417 . . . . 0.0 109.334 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.99 -14.0 30.15 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.931 1.394 . . . . 0.0 109.332 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 4' ' ' ILE . . . . . 0.51 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.6 OUTLIER -74.03 -47.49 42.01 Favored 'Isoleucine or valine' 0 C--O 1.24 0.571 0 O-C-N 125.012 1.445 . . . . 0.0 109.298 179.98 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . 0.461 ' CE ' ' C ' ' B' ' 1' ' ' MET . 0.0 OUTLIER -58.13 -31.74 67.48 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.983 1.427 . . . . 0.0 109.289 -179.942 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -86.66 -29.31 22.59 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 124.954 1.409 . . . . 0.0 109.309 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 14.9 tptm -55.27 -45.83 76.14 Favored 'General case' 0 C--O 1.239 0.521 0 O-C-N 124.961 1.413 . . . . 0.0 109.32 179.953 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 8' ' ' MET . . . . . 0.684 ' HE3' HD13 ' A' ' 4' ' ' ILE . 4.0 ptp -69.47 -22.79 63.6 Favored 'General case' 0 C--O 1.238 0.485 0 O-C-N 125.076 1.485 . . . . 0.0 109.377 179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 31.3 mt-30 -81.42 -24.7 36.73 Favored 'General case' 0 C--O 1.241 0.636 0 O-C-N 125.039 1.462 . . . . 0.0 109.32 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -81.19 -37.98 27.79 Favored 'General case' 0 C--O 1.239 0.503 0 O-C-N 125.019 1.449 . . . . 0.0 109.263 -179.956 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 71.0 mt -77.45 -26.02 51.1 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 125.025 1.453 . . . . 0.0 109.353 -179.994 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 12' ' ' LYS . . . . . 0.56 ' HG2' ' CD1' ' A' ' 11' ' ' LEU . 2.4 mmtp -77.51 -37.22 51.49 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 124.996 1.435 . . . . 0.0 109.272 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 13' ' ' LEU . . . . . 0.501 ' HA ' ' CD2' ' B' ' 16' ' ' TYR . 0.7 OUTLIER -70.17 -43.64 70.41 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.003 1.44 . . . . 0.0 109.274 -179.953 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -63.41 -34.57 78.03 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 124.963 1.415 . . . . 0.0 109.337 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 1.8 t-20 -60.35 -49.56 77.1 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 125.054 1.472 . . . . 0.0 109.297 179.932 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 16' ' ' TYR . . . . . 0.501 ' CD2' ' HA ' ' B' ' 13' ' ' LEU . 2.7 m-85 -56.19 -43.32 78.34 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 125.001 1.438 . . . . 0.0 109.293 -179.785 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.08 -42.16 89.74 Favored 'General case' 0 C--O 1.241 0.643 0 O-C-N 125.031 1.457 . . . . 0.0 109.226 -179.51 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 18' ' ' LEU . . . . . 0.439 HD13 ' HB2' ' A' ' 18' ' ' LEU . 83.7 mt -66.05 -37.42 85.8 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.961 1.413 . . . . 0.0 109.339 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 2.8 tt0 -68.21 -52.77 30.49 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.998 1.436 . . . . 0.0 109.27 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 12.6 m-20 -60.96 -32.88 72.41 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.016 1.447 . . . . 0.0 109.285 -179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 47.9 tt0 -77.5 -31.52 53.63 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.995 1.434 . . . . 0.0 109.23 -179.957 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.1 t -79.12 -37.29 19.19 Favored 'Isoleucine or valine' 0 C--O 1.24 0.587 0 O-C-N 124.973 1.421 . . . . 0.0 109.318 -179.985 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.95 -21.1 63.29 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.001 1.438 . . . . 0.0 109.326 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 36.8 mtt85 -90.35 -30.53 17.38 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.977 1.423 . . . . 0.0 109.292 -179.945 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 25' ' ' LEU . . . . . 0.469 ' CB ' HD13 ' A' ' 25' ' ' LEU . 62.3 mt -82.24 -38.61 24.23 Favored 'General case' 0 C--O 1.241 0.607 0 O-C-N 124.925 1.39 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 26' ' ' LYS . . . . . 0.558 ' HA ' ' H ' ' B' ' 30' ' ' GLY . 1.9 mmpt? -59.28 -21.89 60.35 Favored 'General case' 0 C--O 1.241 0.637 0 O-C-N 124.976 1.423 . . . . 0.0 109.294 -179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.43 -9.61 59.36 Favored 'General case' 0 C--O 1.239 0.522 0 O-C-N 124.952 1.407 . . . . 0.0 109.334 179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 28' ' ' LEU . . . . . 0.459 HD22 HG13 ' A' ' 29' ' ' VAL . 0.2 OUTLIER -111.93 -36.34 5.43 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 125.03 1.456 . . . . 0.0 109.282 179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 29' ' ' VAL . . . . . 0.572 ' HB ' ' CD2' ' A' ' 25' ' ' LEU . 6.5 t -109.37 -58.79 3.56 Favored 'Isoleucine or valine' 0 C--O 1.241 0.626 0 O-C-N 125.03 1.456 . . . . 0.0 109.378 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.558 ' H ' ' HA ' ' B' ' 26' ' ' LYS . . . -55.8 -5.11 0.81 Allowed Glycine 0 C--N 1.345 1.054 0 N-CA-C 109.307 -1.517 . . . . 0.0 109.307 179.941 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.515 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.2 OUTLIER -73.49 25.95 0.07 Allowed 'General case' 0 C--O 1.24 0.581 0 O-C-N 124.909 1.006 . . . . 0.0 109.35 179.941 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . 0.526 ' H ' ' C ' ' B' ' 30' ' ' GLY . 0.3 OUTLIER . . . . . 0 C--N 1.345 0.371 0 O-C-N 125.027 1.455 . . . . 0.0 109.281 -179.932 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.499 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 3.4 ttp . . . . . 0 C--O 1.239 0.546 0 CA-C-O 118.407 -0.806 . . . . 0.0 109.328 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -52.01 -35.99 48.52 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 124.943 1.402 . . . . 0.0 109.342 179.96 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.21 -14.31 33.69 Favored 'General case' 0 C--O 1.239 0.538 0 O-C-N 124.962 1.414 . . . . 0.0 109.305 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.499 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 0.9 OUTLIER -77.33 -46.35 28.33 Favored 'Isoleucine or valine' 0 C--O 1.24 0.597 0 O-C-N 124.924 1.39 . . . . 0.0 109.284 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.15 -34.6 63.92 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 124.989 1.43 . . . . 0.0 109.239 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.476 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 11.0 mmmm -86.25 -31.15 21.82 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 124.979 1.425 . . . . 0.0 109.311 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 1.8 tppp? -52.88 -52.55 57.07 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.024 1.453 . . . . 0.0 109.223 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . 0.488 ' O ' ' HB3' ' A' ' 12' ' ' LYS . 5.3 ptt? -67.54 -27.96 67.4 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.014 1.446 . . . . 0.0 109.385 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.476 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 19.5 mt-30 -75.66 -25.75 57.06 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.013 1.445 . . . . 0.0 109.275 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.444 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.7 OUTLIER -81.12 -41.77 21.97 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 125.101 1.5 . . . . 0.0 109.279 -179.965 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 92.6 mt -78.27 -25.19 46.65 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.063 1.477 . . . . 0.0 109.299 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.52 ' HD3' ' CE2' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -76.1 -32.1 59.03 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 124.996 1.435 . . . . 0.0 109.302 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -76.79 -43.18 37.82 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.05 1.469 . . . . 0.0 109.313 179.963 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -66.39 -30.89 71.36 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.013 1.446 . . . . 0.0 109.324 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 8.1 t-20 -62.11 -49.84 74.31 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 125.021 1.451 . . . . 0.0 109.319 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . 0.52 ' CE2' ' HD3' ' A' ' 12' ' ' LYS . 9.1 m-30 -60.54 -37.12 80.19 Favored 'General case' 0 C--O 1.241 0.616 0 O-C-N 125.007 1.442 . . . . 0.0 109.232 -179.77 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.35 -34.03 70.11 Favored 'General case' 0 C--O 1.24 0.591 0 O-C-N 124.921 1.388 . . . . 0.0 109.331 -179.566 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.42 ' HB2' HD13 ' B' ' 18' ' ' LEU . 29.7 mt -77.15 -45.54 26.42 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 124.989 1.431 . . . . 0.0 109.33 179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 1.1 tp10 -63.85 -37.4 87.24 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.003 1.44 . . . . 0.0 109.282 -179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 23.4 m-20 -68.79 -28.4 66.73 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.023 1.452 . . . . 0.0 109.226 -179.945 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.0 OUTLIER -83.4 -39.05 21.14 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 125.041 1.463 . . . . 0.0 109.286 -179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.407 ' CG2' HG23 ' B' ' 22' ' ' VAL . 40.9 t -76.43 -39.49 33.75 Favored 'Isoleucine or valine' 0 C--O 1.24 0.581 0 O-C-N 125.005 1.441 . . . . 0.0 109.29 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.63 -23.17 66.13 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 124.958 1.411 . . . . 0.0 109.288 -179.976 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 25.9 mtt-85 -89.95 -28.13 19.35 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 125.025 1.453 . . . . 0.0 109.255 -179.955 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.403 HD13 ' HB3' ' B' ' 25' ' ' LEU . 71.2 mt -84.91 -36.74 21.27 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.96 1.413 . . . . 0.0 109.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.556 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.4 -27.16 64.02 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 124.996 1.435 . . . . 0.0 109.254 -179.944 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 2.1 ttpt -79.57 -11.7 59.87 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.96 1.413 . . . . 0.0 109.317 -179.933 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.555 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -107.53 -34.56 7.0 Favored 'General case' 0 C--O 1.241 0.633 0 O-C-N 125.025 1.453 . . . . 0.0 109.272 -179.955 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.54 HG13 ' CD2' ' B' ' 28' ' ' LEU . 6.2 t -110.22 -63.31 1.93 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 124.926 1.391 . . . . 0.0 109.295 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . 0.405 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -53.25 -8.54 0.75 Allowed Glycine 0 CA--C 1.531 1.055 0 N-CA-C 109.24 -1.544 . . . . 0.0 109.24 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.498 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.3 tt0 -58.71 156.38 11.11 Favored 'General case' 0 C--O 1.238 0.482 0 O-C-N 125.022 1.072 . . . . 0.0 109.235 179.938 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.4 0 O-C-N 125.012 1.445 . . . . 0.0 109.344 179.958 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 1' ' ' MET . . . . . 0.591 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--O 1.24 0.559 0 CA-C-O 118.417 -0.801 . . . . 0.0 109.308 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 2' ' ' ASP . . . . . 0.456 ' HA ' ' CD ' ' B' ' 5' ' ' LYS . 0.4 OUTLIER -46.88 -26.7 1.04 Allowed 'General case' 0 C--O 1.239 0.537 0 O-C-N 125.002 1.439 . . . . 0.0 109.309 -179.968 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -102.27 -19.95 14.84 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 124.969 1.418 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 4' ' ' ILE . . . . . 0.591 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.8 OUTLIER -73.46 -43.13 56.15 Favored 'Isoleucine or valine' 0 C--O 1.24 0.557 0 O-C-N 125.011 1.444 . . . . 0.0 109.321 179.972 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . 0.456 ' CD ' ' HA ' ' B' ' 2' ' ' ASP . 0.0 OUTLIER -60.62 -31.79 70.95 Favored 'General case' 0 C--O 1.241 0.612 0 O-C-N 125.03 1.456 . . . . 0.0 109.279 179.952 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 6' ' ' LYS . . . . . 0.414 ' O ' ' CG ' ' B' ' 10' ' ' MET . 22.4 mttt -89.69 -27.04 20.37 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.031 1.457 . . . . 0.0 109.338 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 7.7 tptt -55.21 -50.92 68.17 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 124.956 1.41 . . . . 0.0 109.295 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 8' ' ' MET . . . . . 0.428 ' O ' ' HB3' ' B' ' 12' ' ' LYS . 0.0 OUTLIER -64.51 -26.08 68.27 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.074 1.484 . . . . 0.0 109.224 -179.883 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 58.6 mt-30 -80.14 -23.55 41.05 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 125.027 1.454 . . . . 0.0 109.266 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 10' ' ' MET . . . . . 0.414 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.4 OUTLIER -81.0 -41.88 22.04 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.965 1.416 . . . . 0.0 109.294 -179.976 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 5.7 mt -78.3 -24.63 46.61 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 125.016 1.447 . . . . 0.0 109.302 179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 12' ' ' LYS . . . . . 0.539 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.1 OUTLIER -75.79 -33.21 60.13 Favored 'General case' 0 C--O 1.241 0.62 0 O-C-N 124.98 1.425 . . . . 0.0 109.245 -179.952 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 13' ' ' LEU . . . . . 0.428 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.1 OUTLIER -76.05 -44.22 40.12 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 124.998 1.436 . . . . 0.0 109.336 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -63.7 -33.13 74.96 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.019 1.449 . . . . 0.0 109.306 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 4.8 t-20 -60.99 -49.9 75.58 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.94 1.4 . . . . 0.0 109.295 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 16' ' ' TYR . . . . . 0.539 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 8.3 m-30 -59.94 -37.14 78.66 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 125.008 1.442 . . . . 0.0 109.328 -179.85 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.59 -39.99 70.19 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.947 1.405 . . . . 0.0 109.327 -179.598 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 18' ' ' LEU . . . . . 0.42 HD13 ' HB2' ' A' ' 18' ' ' LEU . 77.8 mt -67.67 -38.37 83.67 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 125.024 1.452 . . . . 0.0 109.26 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 2.7 tm-20 -66.12 -53.08 42.35 Favored 'General case' 0 C--O 1.24 0.604 0 O-C-N 125.06 1.475 . . . . 0.0 109.334 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 25.9 m-20 -61.66 -29.87 70.35 Favored 'General case' 0 C--O 1.239 0.505 0 O-C-N 125.015 1.447 . . . . 0.0 109.343 179.926 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 37.3 tt0 -80.0 -32.41 39.7 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.029 1.456 . . . . 0.0 109.232 -179.949 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 22' ' ' VAL . . . . . 0.407 HG23 ' CG2' ' A' ' 22' ' ' VAL . 2.0 t -77.54 -38.7 26.42 Favored 'Isoleucine or valine' 0 C--O 1.24 0.58 0 O-C-N 125.014 1.446 . . . . 0.0 109.278 -179.945 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.25 -21.37 63.92 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.965 1.416 . . . . 0.0 109.309 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 2.3 mtt180 -89.6 -26.85 20.57 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 125.026 1.454 . . . . 0.0 109.309 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 25' ' ' LEU . . . . . 0.495 HD11 ' CD ' ' A' ' 26' ' ' LYS . 39.7 mt -85.46 -39.33 17.63 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.957 1.411 . . . . 0.0 109.27 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 2.5 mmpt? -62.02 -26.61 68.34 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 124.984 1.428 . . . . 0.0 109.299 -179.948 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 1.5 ttmm -80.52 -11.05 59.72 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.918 1.386 . . . . 0.0 109.333 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 28' ' ' LEU . . . . . 0.54 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -107.28 -34.29 7.15 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.996 1.435 . . . . 0.0 109.279 179.956 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 29' ' ' VAL . . . . . 0.555 HG13 ' CD2' ' A' ' 28' ' ' LEU . 7.7 t -109.82 -64.3 1.71 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.573 0 O-C-N 124.978 1.424 . . . . 0.0 109.299 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -53.51 -8.54 0.85 Allowed Glycine 0 C--N 1.346 1.101 0 N-CA-C 109.324 -1.51 . . . . 0.0 109.324 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.486 ' H ' ' C ' ' B' ' 29' ' ' VAL . 1.1 tt0 -59.32 95.61 0.03 OUTLIER 'General case' 0 C--O 1.241 0.608 0 O-C-N 124.974 1.044 . . . . 0.0 109.353 179.924 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . 0.487 ' HE ' ' N ' ' B' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.344 0.359 0 O-C-N 124.962 1.414 . . . . 0.0 109.256 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.539 ' HE2' ' CG ' ' A' ' 5' ' ' LYS . 0.0 OUTLIER . . . . . 0 C--O 1.239 0.523 0 CA-C-O 118.399 -0.81 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -51.95 -40.06 60.23 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.078 1.486 . . . . 0.0 109.291 -179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -86.14 -15.58 40.62 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.989 1.43 . . . . 0.0 109.304 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.551 ' CG2' HG22 ' B' ' 4' ' ' ILE . 1.0 OUTLIER -77.56 -45.73 28.47 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 125.029 1.456 . . . . 0.0 109.268 -179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.539 ' CG ' ' HE2' ' A' ' 1' ' ' MET . 0.2 OUTLIER -52.75 -35.54 56.33 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.011 1.445 . . . . 0.0 109.263 -179.977 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.507 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 2.6 mtpp -84.93 -31.86 23.4 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 125.03 1.456 . . . . 0.0 109.296 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -51.58 -50.16 60.68 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.983 1.427 . . . . 0.0 109.346 -179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . 0.495 ' O ' ' CB ' ' A' ' 12' ' ' LYS . 6.1 ptt? -70.21 -26.33 63.82 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.99 1.431 . . . . 0.0 109.287 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.507 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 13.0 mt-30 -75.46 -27.22 58.8 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.98 1.425 . . . . 0.0 109.313 179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.417 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.2 OUTLIER -81.77 -41.68 20.82 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 125.035 1.459 . . . . 0.0 109.241 -179.94 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.422 ' CD1' ' HB2' ' B' ' 12' ' ' LYS . 86.0 mt -77.62 -25.61 49.92 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 124.963 1.415 . . . . 0.0 109.317 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.549 ' HD3' ' CE2' ' A' ' 16' ' ' TYR . 5.3 tmmm? -76.94 -32.31 57.25 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.993 1.433 . . . . 0.0 109.307 -179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -80.1 -43.84 21.03 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.977 1.423 . . . . 0.0 109.296 179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -62.36 -31.87 72.58 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.952 1.407 . . . . 0.0 109.292 179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 7.1 t-20 -63.32 -50.83 68.49 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 125.061 1.475 . . . . 0.0 109.37 179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . 0.549 ' CE2' ' HD3' ' A' ' 12' ' ' LYS . 4.4 m-30 -62.01 -37.66 85.7 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.97 1.419 . . . . 0.0 109.289 -179.822 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -67.59 -33.23 74.59 Favored 'General case' 0 C--O 1.24 0.559 0 O-C-N 125.06 1.475 . . . . 0.0 109.264 -179.513 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.411 ' HB2' HD13 ' B' ' 18' ' ' LEU . 22.3 mt -76.63 -45.98 27.81 Favored 'General case' 0 C--O 1.241 0.619 0 O-C-N 124.956 1.41 . . . . 0.0 109.289 -179.934 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . 0.416 ' O ' ' HB2' ' A' ' 23' ' ' ALA . 0.2 OUTLIER -68.93 -31.81 70.96 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 124.953 1.408 . . . . 0.0 109.271 -179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 32.0 m-20 -71.03 -33.3 70.19 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.99 1.431 . . . . 0.0 109.292 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.411 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 3.6 tt0 -81.92 -44.45 16.76 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 124.981 1.426 . . . . 0.0 109.341 179.965 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.426 ' O ' ' HB2' ' A' ' 26' ' ' LYS . 6.2 t -65.52 -32.63 59.04 Favored 'Isoleucine or valine' 0 C--O 1.239 0.531 0 O-C-N 124.986 1.429 . . . . 0.0 109.335 179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . 0.416 ' HB2' ' O ' ' A' ' 19' ' ' GLU . . . -58.69 -20.43 48.47 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 125.063 1.477 . . . . 0.0 109.311 179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 1.7 mtp180 -91.64 -40.54 11.25 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.0 1.437 . . . . 0.0 109.312 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.468 ' O ' ' N ' ' A' ' 29' ' ' VAL . 6.7 mp -73.1 -39.27 65.95 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 125.055 1.472 . . . . 0.0 109.284 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.639 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -58.54 -29.92 66.7 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.998 1.436 . . . . 0.0 109.284 -179.954 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -82.19 -13.77 56.62 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.96 1.412 . . . . 0.0 109.213 -179.921 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.548 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.4 OUTLIER -103.92 -30.88 10.04 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 124.962 1.414 . . . . 0.0 109.31 179.971 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.534 HG13 ' CD2' ' B' ' 28' ' ' LEU . 8.4 t -112.07 -58.82 3.45 Favored 'Isoleucine or valine' 0 C--O 1.239 0.516 0 O-C-N 124.965 1.416 . . . . 0.0 109.236 -179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -62.8 1.16 1.84 Allowed Glycine 0 C--N 1.345 1.058 0 N-CA-C 109.29 -1.524 . . . . 0.0 109.29 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.498 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.4 pt-20 -43.67 146.69 0.51 Allowed 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.979 1.046 . . . . 0.0 109.265 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.412 HH11 ' HD2' ' A' ' 32' ' ' ARG . 0.1 OUTLIER . . . . . 0 C--N 1.346 0.431 0 O-C-N 125.092 1.495 . . . . 0.0 109.349 179.948 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 1' ' ' MET . . . . . 0.511 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.556 0 CA-C-O 118.425 -0.798 . . . . 0.0 109.289 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -50.86 -36.04 35.75 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.029 1.456 . . . . 0.0 109.286 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.96 -16.84 29.07 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.985 1.428 . . . . 0.0 109.266 179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 4' ' ' ILE . . . . . 0.551 HG22 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -74.99 -46.88 38.93 Favored 'Isoleucine or valine' 0 C--O 1.239 0.538 0 O-C-N 124.98 1.425 . . . . 0.0 109.305 179.965 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . 0.402 ' HG2' ' O ' ' B' ' 1' ' ' MET . 0.0 OUTLIER -54.6 -33.79 60.96 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 125.049 1.468 . . . . 0.0 109.327 -179.96 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 6' ' ' LYS . . . . . 0.42 ' O ' ' CG ' ' B' ' 10' ' ' MET . 2.4 mttp -88.54 -27.58 21.33 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 125.004 1.44 . . . . 0.0 109.296 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -55.1 -49.78 70.86 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.083 1.489 . . . . 0.0 109.332 -179.982 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 8' ' ' MET . . . . . 0.451 ' O ' ' CB ' ' B' ' 12' ' ' LYS . 16.3 ptm -66.91 -25.37 66.34 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.089 1.493 . . . . 0.0 109.316 -179.987 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 40.0 mt-30 -78.7 -24.06 45.2 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.09 1.494 . . . . 0.0 109.331 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 10' ' ' MET . . . . . 0.42 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 1.1 mtt -81.99 -42.63 19.1 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.976 1.422 . . . . 0.0 109.311 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 48.0 mt -77.62 -26.33 50.48 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 124.998 1.436 . . . . 0.0 109.288 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 12' ' ' LYS . . . . . 0.54 ' HG3' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -76.49 -33.53 58.65 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.968 1.418 . . . . 0.0 109.269 -179.966 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 13' ' ' LEU . . . . . 0.44 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -73.47 -45.36 54.64 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.926 1.391 . . . . 0.0 109.308 179.976 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -62.72 -33.69 75.63 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.974 1.421 . . . . 0.0 109.314 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.7 t-20 -63.41 -47.75 80.69 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.98 1.425 . . . . 0.0 109.316 179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 16' ' ' TYR . . . . . 0.54 ' CZ ' ' HG3' ' B' ' 12' ' ' LYS . 17.9 m-85 -57.84 -39.26 77.26 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.008 1.442 . . . . 0.0 109.256 -179.784 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -72.23 -41.4 66.89 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 124.979 1.424 . . . . 0.0 109.331 -179.533 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 18' ' ' LEU . . . . . 0.411 HD13 ' HB2' ' A' ' 18' ' ' LEU . 70.6 mt -64.49 -37.95 89.32 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 124.966 1.416 . . . . 0.0 109.251 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -66.3 -51.52 56.54 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.941 1.4 . . . . 0.0 109.325 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 17.1 m-20 -62.09 -31.57 72.02 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.021 1.451 . . . . 0.0 109.308 179.953 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 20.2 tt0 -78.6 -32.78 47.73 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.994 1.434 . . . . 0.0 109.289 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.4 t -78.59 -37.26 20.8 Favored 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 124.996 1.435 . . . . 0.0 109.298 -179.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.18 -15.5 63.61 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 124.99 1.431 . . . . 0.0 109.282 -179.975 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 1.7 mpt_? -99.02 -33.56 10.77 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 125.009 1.443 . . . . 0.0 109.32 179.917 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 25' ' ' LEU . . . . . 0.497 HD11 ' CD ' ' A' ' 26' ' ' LYS . 50.4 mt -78.3 -39.64 39.21 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.975 1.422 . . . . 0.0 109.338 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 3.2 tppt? -65.6 -21.92 66.63 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.997 1.436 . . . . 0.0 109.314 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 27' ' ' LYS . . . . . 0.447 ' O ' ' CB ' ' B' ' 31' ' ' GLU . 0.1 OUTLIER -86.44 -9.35 56.45 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.964 1.415 . . . . 0.0 109.285 -179.945 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 28' ' ' LEU . . . . . 0.534 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.4 OUTLIER -105.95 -36.59 6.93 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.008 1.443 . . . . 0.0 109.32 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 29' ' ' VAL . . . . . 0.548 HG13 ' CD2' ' A' ' 28' ' ' LEU . 6.0 t -105.33 -68.63 0.94 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.596 0 O-C-N 124.974 1.421 . . . . 0.0 109.278 -179.941 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -56.35 -9.64 3.43 Favored Glycine 0 C--N 1.346 1.1 0 N-CA-C 109.366 -1.494 . . . . 0.0 109.366 179.996 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.493 ' HG3' HH21 ' B' ' 32' ' ' ARG . 0.2 OUTLIER -68.8 116.5 9.37 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 124.973 1.043 . . . . 0.0 109.333 179.949 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . 0.493 HH21 ' HG3' ' B' ' 31' ' ' GLU . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.393 0 O-C-N 124.981 1.426 . . . . 0.0 109.357 179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.459 ' O ' ' CE ' ' A' ' 5' ' ' LYS . 6.6 ttm . . . . . 0 C--O 1.24 0.556 0 CA-C-O 118.398 -0.81 . . . . 0.0 109.312 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.5 m-20 -54.56 -32.07 57.74 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.042 1.464 . . . . 0.0 109.257 -179.985 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -93.17 -13.61 28.19 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.966 1.416 . . . . 0.0 109.297 -179.936 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.528 ' CG2' HG22 ' B' ' 4' ' ' ILE . 0.5 OUTLIER -72.96 -47.7 47.45 Favored 'Isoleucine or valine' 0 C--O 1.24 0.573 0 O-C-N 125.049 1.468 . . . . 0.0 109.304 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.459 ' CE ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -58.67 -32.12 68.81 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.956 1.41 . . . . 0.0 109.312 -179.968 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.473 ' O ' ' CG ' ' A' ' 10' ' ' MET . 0.0 OUTLIER -86.8 -32.1 20.51 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.975 1.422 . . . . 0.0 109.291 179.981 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -50.18 -44.81 53.0 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.023 1.452 . . . . 0.0 109.276 -179.933 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . 0.507 ' HE3' HG23 ' B' ' 4' ' ' ILE . 15.5 ptp -74.07 -20.96 60.12 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.984 1.427 . . . . 0.0 109.315 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.406 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 20.4 mt-30 -77.29 -29.66 53.86 Favored 'General case' 0 C--O 1.239 0.518 0 O-C-N 125.012 1.445 . . . . 0.0 109.293 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.473 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -80.44 -35.45 34.97 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.988 1.43 . . . . 0.0 109.35 -179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 26.4 mt -76.39 -27.84 56.51 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.022 1.452 . . . . 0.0 109.254 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.606 ' HE2' ' HZ3' ' B' ' 7' ' ' LYS . 3.9 mttt -77.15 -35.79 55.78 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.987 1.429 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.415 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -70.33 -41.73 72.85 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 124.918 1.386 . . . . 0.0 109.303 179.964 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -68.81 -30.31 68.84 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.041 1.463 . . . . 0.0 109.312 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 2.3 t-20 -62.55 -49.86 73.64 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.993 1.433 . . . . 0.0 109.305 -179.997 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -63.78 -38.0 89.47 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.998 1.436 . . . . 0.0 109.34 -179.849 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.45 -33.65 76.19 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.049 1.468 . . . . 0.0 109.337 -179.564 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 21.1 mt -77.14 -49.62 14.81 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.987 1.429 . . . . 0.0 109.245 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -65.74 -26.39 67.71 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.04 1.462 . . . . 0.0 109.301 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 28.7 m-20 -73.63 -30.1 62.76 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.953 1.408 . . . . 0.0 109.342 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.412 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 4.0 tt0 -84.8 -46.41 11.4 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 125.001 1.438 . . . . 0.0 109.282 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.538 ' CG2' ' CG2' ' B' ' 22' ' ' VAL . 56.8 t -62.42 -30.61 49.45 Favored 'Isoleucine or valine' 0 C--O 1.239 0.541 0 O-C-N 124.963 1.414 . . . . 0.0 109.33 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.8 -19.44 65.74 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.96 1.413 . . . . 0.0 109.374 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 4.5 mtt-85 -92.39 -41.62 10.23 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.043 1.464 . . . . 0.0 109.294 -179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.471 HD21 ' HG2' ' B' ' 26' ' ' LYS . 7.0 mp -72.19 -41.1 67.36 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.085 1.491 . . . . 0.0 109.24 -179.943 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.527 ' HG3' ' CG1' ' A' ' 22' ' ' VAL . 19.2 mtpt -58.76 -33.18 69.99 Favored 'General case' 0 C--O 1.239 0.528 0 O-C-N 125.011 1.444 . . . . 0.0 109.315 -179.942 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -67.7 -11.64 58.77 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.033 1.458 . . . . 0.0 109.322 179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -110.21 -32.94 6.81 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.968 1.418 . . . . 0.0 109.345 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.602 ' CG2' ' CG2' ' B' ' 29' ' ' VAL . 4.3 t -105.0 -67.35 1.1 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.581 0 O-C-N 125.057 1.473 . . . . 0.0 109.296 179.946 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . 0.425 ' H ' ' HA ' ' A' ' 26' ' ' LYS . . . -51.97 -11.87 1.09 Allowed Glycine 0 C--N 1.346 1.09 0 N-CA-C 109.317 -1.513 . . . . 0.0 109.317 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.438 ' N ' ' C ' ' A' ' 29' ' ' VAL . 0.8 OUTLIER -54.97 96.26 0.02 OUTLIER 'General case' 0 C--O 1.24 0.591 0 O-C-N 124.998 1.058 . . . . 0.0 109.256 -179.997 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.385 0 O-C-N 124.889 1.368 . . . . 0.0 109.299 179.952 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 1' ' ' MET . . . . . 0.452 ' O ' ' CD ' ' B' ' 5' ' ' LYS . 4.3 ttm . . . . . 0 C--O 1.239 0.541 0 CA-C-O 118.36 -0.829 . . . . 0.0 109.358 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 55.5 m-20 -52.98 -40.83 64.05 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.045 1.466 . . . . 0.0 109.311 179.937 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -82.97 -18.08 41.22 Favored 'General case' 0 C--O 1.239 0.518 0 O-C-N 124.986 1.429 . . . . 0.0 109.3 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 4' ' ' ILE . . . . . 0.528 HG22 ' CG2' ' A' ' 4' ' ' ILE . 1.0 OUTLIER -73.1 -46.81 49.89 Favored 'Isoleucine or valine' 0 C--O 1.239 0.547 0 O-C-N 124.949 1.406 . . . . 0.0 109.295 180.0 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . 0.452 ' CD ' ' O ' ' B' ' 1' ' ' MET . 0.1 OUTLIER -53.47 -34.35 57.63 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.054 1.472 . . . . 0.0 109.318 -179.955 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 14.4 mttt -90.61 -26.37 19.69 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.975 1.422 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . 0.606 ' HZ3' ' HE2' ' A' ' 12' ' ' LYS . 17.5 tptp -56.49 -49.77 73.72 Favored 'General case' 0 C--O 1.239 0.511 0 O-C-N 124.989 1.43 . . . . 0.0 109.292 -179.953 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 8' ' ' MET . . . . . 0.403 ' O ' ' HB3' ' B' ' 12' ' ' LYS . 3.8 ptt? -66.33 -24.62 66.55 Favored 'General case' 0 C--O 1.24 0.595 0 O-C-N 125.005 1.441 . . . . 0.0 109.305 -179.951 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 33.0 mt-30 -78.1 -24.45 47.54 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.083 1.489 . . . . 0.0 109.261 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -81.05 -40.41 24.23 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.994 1.434 . . . . 0.0 109.352 179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.5 ' CD1' ' HG3' ' A' ' 12' ' ' LYS . 62.6 mt -77.14 -25.34 51.93 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.939 1.399 . . . . 0.0 109.386 179.913 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 12' ' ' LYS . . . . . 0.558 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -77.69 -33.37 53.22 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 125.072 1.483 . . . . 0.0 109.316 179.986 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 13' ' ' LEU . . . . . 0.442 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.1 OUTLIER -74.24 -43.9 55.17 Favored 'General case' 0 C--O 1.239 0.534 0 O-C-N 125.019 1.449 . . . . 0.0 109.348 179.909 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.6 t0 -61.64 -33.73 74.45 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 124.988 1.43 . . . . 0.0 109.293 -179.957 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -63.74 -49.02 74.68 Favored 'General case' 0 C--O 1.24 0.596 0 O-C-N 124.893 1.37 . . . . 0.0 109.262 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 16' ' ' TYR . . . . . 0.558 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 11.1 m-30 -59.17 -37.65 77.86 Favored 'General case' 0 C--O 1.24 0.574 0 O-C-N 125.036 1.46 . . . . 0.0 109.289 -179.762 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -71.1 -39.44 72.1 Favored 'General case' 0 C--O 1.239 0.54 0 O-C-N 125.025 1.453 . . . . 0.0 109.31 -179.54 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 71.9 mt -68.53 -38.93 81.28 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 125.081 1.488 . . . . 0.0 109.307 -179.999 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -67.62 -50.9 55.78 Favored 'General case' 0 C--O 1.241 0.623 0 O-C-N 124.998 1.436 . . . . 0.0 109.287 179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 26.0 m-20 -63.06 -30.82 71.9 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.005 1.44 . . . . 0.0 109.298 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 62.8 tt0 -80.19 -31.84 38.7 Favored 'General case' 0 C--O 1.238 0.482 0 O-C-N 125.068 1.48 . . . . 0.0 109.287 -179.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 22' ' ' VAL . . . . . 0.538 ' CG2' ' CG2' ' A' ' 22' ' ' VAL . 2.1 t -77.63 -38.4 25.65 Favored 'Isoleucine or valine' 0 C--O 1.24 0.588 0 O-C-N 125.058 1.474 . . . . 0.0 109.319 -179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -70.04 -20.75 63.24 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.968 1.418 . . . . 0.0 109.304 179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 2.1 mtt-85 -90.88 -27.56 18.71 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 125.012 1.445 . . . . 0.0 109.335 179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 25' ' ' LEU . . . . . 0.458 ' CD1' HG13 ' A' ' 22' ' ' VAL . 37.8 mt -85.88 -37.25 19.33 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.029 1.456 . . . . 0.0 109.279 179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 26' ' ' LYS . . . . . 0.471 ' HG2' HD21 ' A' ' 25' ' ' LEU . 2.5 mtpt -64.88 -25.61 67.97 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 125.035 1.459 . . . . 0.0 109.271 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 2.6 ttpt -78.96 -11.35 60.0 Favored 'General case' 0 C--O 1.24 0.594 0 O-C-N 124.985 1.428 . . . . 0.0 109.33 179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 28' ' ' LEU . . . . . 0.494 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -108.74 -33.8 6.88 Favored 'General case' 0 C--O 1.239 0.501 0 O-C-N 124.938 1.399 . . . . 0.0 109.299 179.989 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 29' ' ' VAL . . . . . 0.602 ' CG2' ' CG2' ' A' ' 29' ' ' VAL . 3.5 t -107.53 -65.47 1.45 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.502 0 O-C-N 125.012 1.445 . . . . 0.0 109.268 -179.927 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -53.37 -9.67 1.09 Allowed Glycine 0 C--N 1.346 1.089 0 N-CA-C 109.295 -1.522 . . . . 0.0 109.295 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.457 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.7 OUTLIER -59.93 121.57 12.13 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.978 1.046 . . . . 0.0 109.273 179.991 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 3.0 mmm-85 . . . . . 0 C--N 1.346 0.426 0 O-C-N 124.949 1.406 . . . . 0.0 109.305 179.965 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.53 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.3 OUTLIER . . . . . 0 C--O 1.24 0.555 0 CA-C-O 118.425 -0.798 . . . . 0.0 109.316 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -50.39 -35.57 28.83 Favored 'General case' 0 C--O 1.24 0.603 0 O-C-N 124.995 1.434 . . . . 0.0 109.248 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -91.09 -15.24 29.8 Favored 'General case' 0 C--O 1.241 0.641 0 O-C-N 125.006 1.441 . . . . 0.0 109.258 -179.963 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.53 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 0.9 OUTLIER -77.29 -46.33 28.47 Favored 'Isoleucine or valine' 0 C--O 1.24 0.574 0 O-C-N 124.966 1.416 . . . . 0.0 109.343 179.969 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.64 -34.58 62.37 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.962 1.414 . . . . 0.0 109.295 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.488 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 2.7 mttp -87.04 -31.15 20.68 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 125.003 1.44 . . . . 0.0 109.305 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 4.9 tptt -51.72 -48.87 63.41 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.99 1.432 . . . . 0.0 109.301 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 4.6 ptm -71.21 -24.6 62.24 Favored 'General case' 0 C--O 1.241 0.637 0 O-C-N 125.047 1.467 . . . . 0.0 109.306 -179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.488 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 21.6 mt-30 -74.04 -27.66 61.04 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 125.008 1.443 . . . . 0.0 109.296 179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.1 OUTLIER -79.26 -37.76 37.13 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 125.007 1.442 . . . . 0.0 109.251 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.43 HD13 ' CA ' ' B' ' 12' ' ' LYS . 44.5 mt -77.56 -27.03 51.39 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.081 1.488 . . . . 0.0 109.334 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.536 ' HG2' ' CD1' ' B' ' 11' ' ' LEU . 0.4 OUTLIER -76.07 -32.92 59.51 Favored 'General case' 0 C--O 1.241 0.608 0 O-C-N 124.994 1.434 . . . . 0.0 109.272 179.98 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.416 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -72.01 -41.36 67.67 Favored 'General case' 0 C--O 1.24 0.585 0 O-C-N 124.99 1.431 . . . . 0.0 109.338 179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.5 OUTLIER -70.39 -29.95 66.72 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 124.948 1.405 . . . . 0.0 109.295 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 5.2 t-20 -64.06 -49.49 72.14 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.966 1.416 . . . . 0.0 109.285 179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 2.3 m-85 -60.67 -36.33 78.46 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.962 1.414 . . . . 0.0 109.262 -179.752 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -71.94 -33.74 68.46 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.038 1.461 . . . . 0.0 109.269 -179.536 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.419 ' HB2' HD13 ' B' ' 18' ' ' LEU . 31.8 mt -77.01 -42.71 37.5 Favored 'General case' 0 C--O 1.241 0.621 0 O-C-N 124.988 1.43 . . . . 0.0 109.228 -179.931 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -64.76 -37.32 87.2 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 125.075 1.484 . . . . 0.0 109.27 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 21.3 m-20 -66.87 -28.42 68.32 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.047 1.467 . . . . 0.0 109.344 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.7 tp10 -84.09 -37.51 21.93 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.998 1.436 . . . . 0.0 109.325 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . . . . . . . . . 41.3 t -76.55 -40.18 33.55 Favored 'Isoleucine or valine' 0 C--O 1.239 0.534 0 O-C-N 125.039 1.462 . . . . 0.0 109.25 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -66.71 -20.24 65.93 Favored 'General case' 0 C--O 1.239 0.524 0 O-C-N 125.004 1.44 . . . . 0.0 109.283 -179.937 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 6.0 mtt180 -93.2 -29.66 15.6 Favored 'General case' 0 C--O 1.239 0.548 0 O-C-N 125.034 1.459 . . . . 0.0 109.277 179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 68.2 mt -83.25 -37.0 24.11 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 124.986 1.429 . . . . 0.0 109.311 179.993 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.582 ' CE ' ' HA ' ' A' ' 26' ' ' LYS . 0.0 OUTLIER -57.58 -26.74 61.91 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.056 1.473 . . . . 0.0 109.31 179.958 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -80.06 -14.08 58.81 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 125.062 1.476 . . . . 0.0 109.256 -179.919 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.573 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -103.54 -35.47 8.3 Favored 'General case' 0 C--O 1.239 0.507 0 O-C-N 125.064 1.478 . . . . 0.0 109.31 -179.967 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.556 HG13 ' CD2' ' B' ' 28' ' ' LEU . 9.5 t -108.87 -62.98 1.98 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.573 0 O-C-N 125.045 1.465 . . . . 0.0 109.336 179.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -57.7 -2.71 0.85 Allowed Glycine 0 C--N 1.345 1.076 0 N-CA-C 109.242 -1.543 . . . . 0.0 109.242 -179.936 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.522 ' H ' ' C ' ' A' ' 29' ' ' VAL . 6.5 pt-20 -42.66 137.83 2.08 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 125.021 1.071 . . . . 0.0 109.325 179.998 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . 0.5 ' CD ' ' H ' ' A' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.374 0 O-C-N 124.979 1.424 . . . . 0.0 109.332 179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 1' ' ' MET . . . . . 0.477 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.565 0 CA-C-O 118.375 -0.821 . . . . 0.0 109.338 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 66.2 m-20 -52.09 -42.42 63.22 Favored 'General case' 0 C--O 1.239 0.527 0 O-C-N 125.01 1.444 . . . . 0.0 109.323 179.964 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -83.21 -16.81 45.05 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.007 1.442 . . . . 0.0 109.284 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 4' ' ' ILE . . . . . 0.504 HG22 ' CG2' ' A' ' 4' ' ' ILE . 1.0 OUTLIER -75.83 -46.02 36.42 Favored 'Isoleucine or valine' 0 C--O 1.241 0.61 0 O-C-N 125.004 1.44 . . . . 0.0 109.219 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . 0.419 ' CD ' ' O ' ' B' ' 1' ' ' MET . 0.2 OUTLIER -53.52 -34.7 59.11 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.067 1.48 . . . . 0.0 109.219 -179.908 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 2.2 mtmm -88.91 -25.72 21.95 Favored 'General case' 0 C--O 1.239 0.514 0 O-C-N 125.015 1.447 . . . . 0.0 109.267 -179.889 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 11.2 tptm -56.85 -52.18 66.12 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.981 1.426 . . . . 0.0 109.249 -179.911 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 13.4 ptm -64.52 -24.19 67.53 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.009 1.443 . . . . 0.0 109.329 179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 33.6 mt-30 -79.13 -24.04 43.61 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.039 1.462 . . . . 0.0 109.242 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.87 -39.18 26.87 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.968 1.418 . . . . 0.0 109.319 -179.981 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.536 ' CD1' ' HG2' ' A' ' 12' ' ' LYS . 44.6 mt -77.66 -26.26 50.22 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.985 1.428 . . . . 0.0 109.241 -179.984 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 12' ' ' LYS . . . . . 0.572 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -79.33 -33.17 43.32 Favored 'General case' 0 C--O 1.238 0.499 0 O-C-N 124.975 1.422 . . . . 0.0 109.262 -179.928 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 13' ' ' LEU . . . . . 0.446 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.1 OUTLIER -74.62 -44.04 52.5 Favored 'General case' 0 C--O 1.239 0.52 0 O-C-N 125.0 1.437 . . . . 0.0 109.302 -179.992 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -62.48 -34.02 76.01 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.035 1.459 . . . . 0.0 109.31 179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 2.5 t-20 -62.08 -49.32 76.43 Favored 'General case' 0 C--O 1.239 0.541 0 O-C-N 125.042 1.463 . . . . 0.0 109.36 179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 16' ' ' TYR . . . . . 0.572 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 11.5 m-85 -59.59 -39.65 84.84 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.065 1.478 . . . . 0.0 109.326 -179.783 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -67.96 -40.78 83.13 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 124.949 1.406 . . . . 0.0 109.297 -179.529 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 18' ' ' LEU . . . . . 0.419 HD13 ' HB2' ' A' ' 18' ' ' LEU . 81.9 mt -67.26 -38.55 85.31 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.921 1.388 . . . . 0.0 109.257 -179.969 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 0.3 OUTLIER -66.18 -52.05 51.88 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 124.987 1.429 . . . . 0.0 109.276 -179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 11.9 m-20 -61.87 -32.35 72.71 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.021 1.451 . . . . 0.0 109.308 179.994 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 4.5 tt0 -78.2 -31.27 49.36 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.07 1.481 . . . . 0.0 109.291 -179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.0 t -78.55 -36.92 20.53 Favored 'Isoleucine or valine' 0 C--O 1.239 0.521 0 O-C-N 125.007 1.442 . . . . 0.0 109.277 -179.974 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.25 -20.29 64.79 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.914 1.384 . . . . 0.0 109.285 179.996 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 52.5 mtt180 -91.43 -30.9 16.23 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 125.001 1.438 . . . . 0.0 109.28 -179.945 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 25' ' ' LEU . . . . . 0.46 HD11 ' HZ2' ' A' ' 26' ' ' LYS . 49.2 mt -80.99 -39.85 25.25 Favored 'General case' 0 C--O 1.239 0.528 0 O-C-N 124.992 1.432 . . . . 0.0 109.264 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 3.5 mmpt? -61.66 -27.99 69.07 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.043 1.465 . . . . 0.0 109.28 -179.987 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 1.7 ttmt -79.76 -14.47 58.69 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 124.994 1.434 . . . . 0.0 109.328 -179.961 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 28' ' ' LEU . . . . . 0.556 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -102.76 -34.64 8.95 Favored 'General case' 0 C--O 1.239 0.508 0 O-C-N 125.067 1.479 . . . . 0.0 109.293 179.965 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 29' ' ' VAL . . . . . 0.573 HG13 ' CD2' ' A' ' 28' ' ' LEU . 10.9 t -109.69 -62.97 2.0 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.536 0 O-C-N 125.067 1.479 . . . . 0.0 109.291 179.997 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -55.55 -5.69 0.88 Allowed Glycine 0 C--N 1.345 1.044 0 N-CA-C 109.338 -1.505 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.499 ' H ' ' C ' ' B' ' 29' ' ' VAL . 1.1 tm-20 -43.45 157.36 0.04 OUTLIER 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.998 1.058 . . . . 0.0 109.282 179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.396 0 O-C-N 125.009 1.443 . . . . 0.0 109.295 179.949 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.531 ' HA ' ' HB ' ' A' ' 4' ' ' ILE . 0.7 OUTLIER . . . . . 0 C--O 1.239 0.52 0 CA-C-O 118.414 -0.803 . . . . 0.0 109.325 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 1.4 m-20 -52.83 -61.0 2.57 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.041 1.463 . . . . 0.0 109.33 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -68.45 -15.36 63.52 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 124.994 1.434 . . . . 0.0 109.266 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.531 ' HB ' ' HA ' ' A' ' 1' ' ' MET . 1.0 OUTLIER -75.31 -47.34 35.59 Favored 'Isoleucine or valine' 0 C--O 1.24 0.592 0 O-C-N 124.917 1.386 . . . . 0.0 109.295 -180.0 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.499 ' CD ' ' O ' ' A' ' 1' ' ' MET . 0.4 OUTLIER -53.11 -34.95 58.93 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 124.975 1.422 . . . . 0.0 109.296 -179.989 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.519 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 12.0 mtpt -88.48 -32.11 18.41 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.058 1.474 . . . . 0.0 109.323 -179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 14.5 tptm -50.78 -47.98 59.54 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 125.021 1.451 . . . . 0.0 109.323 179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 9.8 ptm -72.13 -23.61 61.33 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.963 1.415 . . . . 0.0 109.296 -179.996 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.519 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 15.4 mt-30 -75.84 -29.02 58.47 Favored 'General case' 0 C--O 1.241 0.611 0 O-C-N 124.961 1.413 . . . . 0.0 109.311 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.409 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.1 OUTLIER -79.21 -37.7 37.52 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.99 1.431 . . . . 0.0 109.325 179.951 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.521 ' CD1' ' HG2' ' B' ' 12' ' ' LYS . 17.0 mt -77.28 -27.79 53.23 Favored 'General case' 0 C--O 1.24 0.56 0 O-C-N 124.998 1.436 . . . . 0.0 109.357 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.497 ' CG ' ' OH ' ' A' ' 16' ' ' TYR . 0.5 OUTLIER -78.67 -33.11 47.32 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.997 1.436 . . . . 0.0 109.346 179.967 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . 0.409 ' O ' ' CD2' ' A' ' 13' ' ' LEU . 0.1 OUTLIER -75.52 -43.17 50.27 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 124.988 1.43 . . . . 0.0 109.256 179.992 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -64.64 -32.25 73.83 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.957 1.411 . . . . 0.0 109.326 -179.968 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.0 t-20 -62.06 -50.3 72.52 Favored 'General case' 0 C--O 1.241 0.615 0 O-C-N 124.988 1.43 . . . . 0.0 109.262 -179.966 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . 0.497 ' OH ' ' CG ' ' A' ' 12' ' ' LYS . 7.2 m-85 -61.31 -38.65 87.62 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.035 1.459 . . . . 0.0 109.371 -179.802 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -66.88 -32.55 73.88 Favored 'General case' 0 C--O 1.239 0.521 0 O-C-N 124.972 1.42 . . . . 0.0 109.364 -179.598 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 20.9 mt -76.61 -50.15 14.52 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 125.02 1.45 . . . . 0.0 109.306 -179.993 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -65.72 -24.43 66.97 Favored 'General case' 0 C--O 1.24 0.59 0 O-C-N 124.884 1.365 . . . . 0.0 109.247 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 29.3 m-20 -75.53 -29.23 59.39 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 124.943 1.402 . . . . 0.0 109.341 179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.42 ' O ' ' CD1' ' A' ' 25' ' ' LEU . 0.1 OUTLIER -83.25 -46.34 12.78 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.981 1.426 . . . . 0.0 109.261 -179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.5 ' CG1' ' HD2' ' A' ' 26' ' ' LYS . 82.2 t -61.4 -31.88 51.69 Favored 'Isoleucine or valine' 0 C--O 1.24 0.601 0 O-C-N 125.004 1.44 . . . . 0.0 109.338 179.949 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -59.73 -21.06 60.15 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.978 1.424 . . . . 0.0 109.329 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 3.7 mtm180 -93.4 -40.53 10.32 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 125.113 1.508 . . . . 0.0 109.32 179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.526 ' CB ' HG21 ' B' ' 29' ' ' VAL . 6.9 mp -69.84 -41.91 74.28 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.967 1.417 . . . . 0.0 109.355 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.768 ' HZ3' HD13 ' B' ' 25' ' ' LEU . 0.4 OUTLIER -60.86 -22.87 64.69 Favored 'General case' 0 C--O 1.24 0.578 0 O-C-N 124.971 1.419 . . . . 0.0 109.309 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.27 -15.22 53.78 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.967 1.417 . . . . 0.0 109.363 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.541 HD22 HG13 ' B' ' 29' ' ' VAL . 0.4 OUTLIER -108.37 -33.05 7.2 Favored 'General case' 0 C--O 1.239 0.547 0 O-C-N 125.081 1.488 . . . . 0.0 109.31 179.96 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.577 HG13 ' CD2' ' B' ' 28' ' ' LEU . 6.2 t -102.57 -64.41 1.55 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.565 0 O-C-N 125.007 1.442 . . . . 0.0 109.299 -179.987 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . 0.45 ' HA3' ' HG3' ' A' ' 26' ' ' LYS . . . -61.2 -2.31 2.81 Favored Glycine 0 C--N 1.345 1.074 0 N-CA-C 109.233 -1.547 . . . . 0.0 109.233 -179.967 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.464 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.9 pt-20 -43.01 153.64 0.08 Allowed 'General case' 0 C--O 1.24 0.579 0 O-C-N 125.008 1.063 . . . . 0.0 109.248 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.449 0 O-C-N 124.962 1.414 . . . . 0.0 109.304 179.958 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 1' ' ' MET . . . . . 0.523 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 3.4 ttm . . . . . 0 C--O 1.24 0.557 0 CA-C-O 118.412 -0.804 . . . . 0.0 109.307 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -50.55 -34.46 25.66 Favored 'General case' 0 C--O 1.241 0.628 0 O-C-N 124.988 1.43 . . . . 0.0 109.258 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -92.29 -18.88 22.77 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.94 1.4 . . . . 0.0 109.325 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 4' ' ' ILE . . . . . 0.523 ' HB ' ' HA ' ' B' ' 1' ' ' MET . 0.8 OUTLIER -73.25 -47.11 48.08 Favored 'Isoleucine or valine' 0 C--O 1.239 0.535 0 O-C-N 124.914 1.383 . . . . 0.0 109.248 179.993 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -56.58 -32.55 65.33 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.064 1.477 . . . . 0.0 109.298 -179.951 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 6' ' ' LYS . . . . . 0.441 ' O ' ' CG ' ' B' ' 10' ' ' MET . 0.8 OUTLIER -88.92 -28.36 20.34 Favored 'General case' 0 C--O 1.239 0.532 0 O-C-N 125.042 1.464 . . . . 0.0 109.322 179.986 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 33.7 tptt -54.37 -50.21 68.03 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 124.999 1.437 . . . . 0.0 109.305 -179.948 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 4.0 ptm -66.36 -26.21 67.16 Favored 'General case' 0 C--O 1.24 0.587 0 O-C-N 125.103 1.502 . . . . 0.0 109.329 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 56.3 mt-30 -81.11 -24.37 37.74 Favored 'General case' 0 C--O 1.24 0.6 0 O-C-N 124.961 1.413 . . . . 0.0 109.278 179.96 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 10' ' ' MET . . . . . 0.441 ' CG ' ' O ' ' B' ' 6' ' ' LYS . 0.0 OUTLIER -80.48 -39.47 27.97 Favored 'General case' 0 C--O 1.24 0.605 0 O-C-N 124.918 1.386 . . . . 0.0 109.339 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.449 ' HB3' ' HB3' ' A' ' 11' ' ' LEU . 81.5 mt -77.43 -26.72 51.84 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 125.058 1.474 . . . . 0.0 109.29 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 12' ' ' LYS . . . . . 0.534 ' HE3' ' CE1' ' B' ' 16' ' ' TYR . 0.1 OUTLIER -75.58 -33.39 60.6 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.994 1.434 . . . . 0.0 109.333 -179.98 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 13' ' ' LEU . . . . . 0.44 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -73.51 -45.38 54.17 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.013 1.446 . . . . 0.0 109.321 179.946 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.1 t0 -64.76 -31.24 72.37 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.026 1.454 . . . . 0.0 109.335 179.969 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 5.3 t-20 -65.28 -49.12 70.78 Favored 'General case' 0 C--O 1.24 0.602 0 O-C-N 125.035 1.459 . . . . 0.0 109.296 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 16' ' ' TYR . . . . . 0.534 ' CE1' ' HE3' ' B' ' 12' ' ' LYS . 4.4 m-85 -59.61 -34.88 73.33 Favored 'General case' 0 C--O 1.239 0.533 0 O-C-N 125.055 1.472 . . . . 0.0 109.222 -179.72 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -75.43 -36.38 60.79 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.999 1.437 . . . . 0.0 109.277 -179.504 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 54.7 mt -71.68 -38.49 70.61 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 124.946 1.404 . . . . 0.0 109.33 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 4.4 tm-20 -68.55 -49.06 62.36 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 125.018 1.449 . . . . 0.0 109.335 179.939 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 14.2 m-20 -64.99 -30.54 71.53 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 125.079 1.487 . . . . 0.0 109.28 -179.951 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 3.1 tp10 -80.27 -33.54 37.72 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.993 1.433 . . . . 0.0 109.344 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.4 t -77.33 -38.06 26.3 Favored 'Isoleucine or valine' 0 C--O 1.239 0.539 0 O-C-N 125.018 1.449 . . . . 0.0 109.372 179.889 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -69.99 -23.54 63.17 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.997 1.436 . . . . 0.0 109.231 -179.962 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 5.7 mtt85 -92.95 -25.44 18.02 Favored 'General case' 0 C--O 1.239 0.552 0 O-C-N 124.984 1.427 . . . . 0.0 109.294 -179.981 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 25' ' ' LEU . . . . . 0.768 HD13 ' HZ3' ' A' ' 26' ' ' LYS . 39.7 mt -84.91 -39.23 18.45 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 125.01 1.444 . . . . 0.0 109.272 -179.927 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 26' ' ' LYS . . . . . 0.432 ' HE2' ' HA3' ' B' ' 30' ' ' GLY . 6.0 mtpt -59.78 -23.36 63.21 Favored 'General case' 0 C--O 1.239 0.545 0 O-C-N 125.0 1.437 . . . . 0.0 109.289 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -78.2 -14.22 59.54 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.994 1.434 . . . . 0.0 109.277 -179.966 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 28' ' ' LEU . . . . . 0.577 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -105.89 -33.13 8.05 Favored 'General case' 0 C--O 1.24 0.597 0 O-C-N 125.014 1.446 . . . . 0.0 109.279 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 29' ' ' VAL . . . . . 0.541 HG13 HD22 ' A' ' 28' ' ' LEU . 4.6 t -105.1 -64.84 1.52 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.55 0 O-C-N 124.955 1.41 . . . . 0.0 109.316 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.432 ' HA3' ' HE2' ' B' ' 26' ' ' LYS . . . -57.3 -6.73 2.3 Favored Glycine 0 C--N 1.346 1.089 0 N-CA-C 109.267 -1.533 . . . . 0.0 109.267 179.992 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.45 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.3 OUTLIER -70.43 130.7 42.6 Favored 'General case' 0 C--O 1.241 0.62 0 O-C-N 124.973 1.043 . . . . 0.0 109.322 179.95 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.384 0 O-C-N 124.972 1.42 . . . . 0.0 109.277 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.483 ' CE ' ' HG3' ' B' ' 1' ' ' MET . 0.0 OUTLIER . . . . . 0 C--O 1.241 0.614 0 CA-C-O 118.395 -0.812 . . . . 0.0 109.281 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.76 -34.72 40.76 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.966 1.416 . . . . 0.0 109.314 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.51 -15.79 30.09 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 125.034 1.459 . . . . 0.0 109.329 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.509 ' CG2' HG22 ' B' ' 4' ' ' ILE . 0.8 OUTLIER -76.24 -46.62 32.91 Favored 'Isoleucine or valine' 0 C--O 1.239 0.512 0 O-C-N 125.036 1.46 . . . . 0.0 109.407 179.944 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -53.86 -34.62 59.91 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 125.032 1.458 . . . . 0.0 109.284 179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.502 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 3.4 mtpt -86.3 -29.99 22.61 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 124.997 1.436 . . . . 0.0 109.263 -179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 3.4 tptm -54.64 -49.46 70.49 Favored 'General case' 0 C--O 1.24 0.571 0 O-C-N 124.956 1.41 . . . . 0.0 109.291 -179.949 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 6.1 ptt? -70.89 -28.73 64.76 Favored 'General case' 0 C--O 1.24 0.557 0 O-C-N 124.983 1.427 . . . . 0.0 109.281 -179.965 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.502 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 17.9 mt-30 -72.52 -24.23 61.12 Favored 'General case' 0 C--O 1.239 0.551 0 O-C-N 124.932 1.395 . . . . 0.0 109.286 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.432 ' CG ' ' O ' ' A' ' 6' ' ' LYS . 0.3 OUTLIER -76.81 -42.88 38.81 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.994 1.434 . . . . 0.0 109.291 -179.968 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.527 ' CD1' ' HD2' ' B' ' 12' ' ' LYS . 3.1 mt -77.94 -26.55 48.97 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.026 1.454 . . . . 0.0 109.33 179.939 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . . . . . . . . . 4.6 mttt -68.7 -37.43 79.53 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.001 1.438 . . . . 0.0 109.265 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -71.8 -42.4 67.12 Favored 'General case' 0 C--O 1.239 0.536 0 O-C-N 125.049 1.468 . . . . 0.0 109.331 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -66.12 -34.61 78.44 Favored 'General case' 0 C--O 1.238 0.48 0 O-C-N 125.003 1.44 . . . . 0.0 109.332 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 6.4 t-20 -63.34 -50.31 70.49 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.037 1.461 . . . . 0.0 109.328 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 1.2 m-85 -64.09 -36.57 84.45 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.03 1.456 . . . . 0.0 109.353 -179.828 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.14 -32.81 72.42 Favored 'General case' 0 C--O 1.239 0.55 0 O-C-N 125.011 1.444 . . . . 0.0 109.293 -179.558 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . . . . . . . . . 20.9 mt -77.25 -47.97 18.73 Favored 'General case' 0 C--O 1.239 0.512 0 O-C-N 125.001 1.438 . . . . 0.0 109.253 -179.935 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -56.8 -30.7 63.96 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 125.026 1.454 . . . . 0.0 109.279 -179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 40.0 m-20 -71.64 -25.09 62.0 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 125.005 1.44 . . . . 0.0 109.327 179.983 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 5.9 tp10 -84.92 -39.42 18.21 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 125.076 1.485 . . . . 0.0 109.321 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.547 HG12 ' CG ' ' A' ' 26' ' ' LYS . 22.1 t -77.29 -46.93 27.64 Favored 'Isoleucine or valine' 0 C--O 1.239 0.532 0 O-C-N 125.024 1.452 . . . . 0.0 109.253 -179.935 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -56.76 -17.99 11.04 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.999 1.437 . . . . 0.0 109.296 -179.907 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 5.1 mtt-85 -101.2 -12.98 18.31 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.003 1.439 . . . . 0.0 109.236 -179.963 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 36.5 mt -98.35 -38.43 9.24 Favored 'General case' 0 C--O 1.239 0.526 0 O-C-N 124.984 1.428 . . . . 0.0 109.275 -179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.547 ' CG ' HG12 ' A' ' 22' ' ' VAL . 7.0 mmmm -58.83 -26.26 63.99 Favored 'General case' 0 C--O 1.241 0.62 0 O-C-N 124.982 1.426 . . . . 0.0 109.31 179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -78.5 -12.41 60.01 Favored 'General case' 0 C--O 1.24 0.556 0 O-C-N 124.982 1.426 . . . . 0.0 109.297 -179.93 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.595 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.7 OUTLIER -104.08 -36.61 7.65 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.99 1.431 . . . . 0.0 109.299 -180.0 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.598 HG13 ' CD2' ' B' ' 28' ' ' LEU . 15.6 t -104.56 -63.28 1.84 Allowed 'Isoleucine or valine' 0 C--O 1.24 0.587 0 O-C-N 124.936 1.398 . . . . 0.0 109.286 -179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -57.01 -7.37 2.37 Favored Glycine 0 C--N 1.344 1.02 0 N-CA-C 109.31 -1.516 . . . . 0.0 109.31 179.997 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.436 ' H ' ' C ' ' A' ' 29' ' ' VAL . 1.1 tp10 -70.67 133.77 46.94 Favored 'General case' 0 C--O 1.238 0.467 0 O-C-N 124.991 1.054 . . . . 0.0 109.341 179.965 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.346 0.415 0 O-C-N 124.991 1.432 . . . . 0.0 109.356 -179.996 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 1' ' ' MET . . . . . 0.484 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.2 OUTLIER . . . . . 0 C--O 1.24 0.588 0 CA-C-O 118.437 -0.792 . . . . 0.0 109.341 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.37 -35.42 38.61 Favored 'General case' 0 C--O 1.24 0.584 0 O-C-N 124.932 1.395 . . . . 0.0 109.326 179.945 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -90.56 -16.28 29.08 Favored 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.982 1.426 . . . . 0.0 109.226 -179.915 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 4' ' ' ILE . . . . . 0.509 HG22 ' CG2' ' A' ' 4' ' ' ILE . 0.9 OUTLIER -75.88 -46.23 35.66 Favored 'Isoleucine or valine' 0 C--O 1.24 0.56 0 O-C-N 124.952 1.408 . . . . 0.0 109.278 179.987 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.36 -33.37 58.94 Favored 'General case' 0 C--O 1.239 0.502 0 O-C-N 124.889 1.368 . . . . 0.0 109.326 -179.954 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -88.93 -26.1 21.72 Favored 'General case' 0 C--O 1.239 0.549 0 O-C-N 124.957 1.41 . . . . 0.0 109.354 179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 12.0 tptm -58.32 -51.58 69.19 Favored 'General case' 0 C--O 1.239 0.525 0 O-C-N 125.03 1.456 . . . . 0.0 109.312 -179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 8' ' ' MET . . . . . . . . . . . . . 15.5 ptm -64.11 -24.33 67.65 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 124.926 1.391 . . . . 0.0 109.307 -179.975 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 38.5 mt-30 -81.06 -25.59 36.98 Favored 'General case' 0 C--O 1.239 0.53 0 O-C-N 124.986 1.429 . . . . 0.0 109.323 -179.98 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER -76.28 -36.95 58.15 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 124.951 1.407 . . . . 0.0 109.269 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . . . . . . . . . 10.5 mt -78.04 -25.83 48.05 Favored 'General case' 0 C--O 1.24 0.573 0 O-C-N 124.997 1.436 . . . . 0.0 109.382 179.922 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 12' ' ' LYS . . . . . 0.527 ' HD2' ' CD1' ' A' ' 11' ' ' LEU . 9.7 tptt -71.41 -39.95 70.79 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.078 1.486 . . . . 0.0 109.317 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 13' ' ' LEU . . . . . 0.402 ' O ' ' CD2' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -72.56 -44.52 62.0 Favored 'General case' 0 C--O 1.239 0.519 0 O-C-N 124.989 1.431 . . . . 0.0 109.347 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER -60.73 -35.87 77.45 Favored 'General case' 0 C--O 1.239 0.539 0 O-C-N 124.999 1.437 . . . . 0.0 109.366 179.911 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.8 t-20 -65.4 -48.64 72.18 Favored 'General case' 0 C--O 1.241 0.606 0 O-C-N 125.008 1.442 . . . . 0.0 109.29 179.986 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 16' ' ' TYR . . . . . . . . . . . . . 5.1 m-30 -60.81 -37.27 81.4 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 124.962 1.414 . . . . 0.0 109.31 -179.808 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER -69.89 -40.7 75.5 Favored 'General case' 0 C--O 1.24 0.58 0 O-C-N 124.966 1.416 . . . . 0.0 109.296 -179.561 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 18' ' ' LEU . . . . . . . . . . . . . 71.1 mt -66.92 -37.15 83.81 Favored 'General case' 0 C--O 1.239 0.517 0 O-C-N 125.042 1.464 . . . . 0.0 109.3 -179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 2.0 tt0 -68.07 -52.35 36.25 Favored 'General case' 0 C--O 1.24 0.563 0 O-C-N 125.063 1.477 . . . . 0.0 109.301 -179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 20' ' ' ASN . . . . . . . . . . . . . 28.3 m-20 -61.32 -32.28 72.14 Favored 'General case' 0 C--O 1.241 0.618 0 O-C-N 124.993 1.433 . . . . 0.0 109.297 179.947 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -78.07 -31.8 50.42 Favored 'General case' 0 C--O 1.241 0.619 0 O-C-N 124.949 1.405 . . . . 0.0 109.261 -179.981 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 22' ' ' VAL . . . . . . . . . . . . . 2.2 t -77.86 -37.65 23.81 Favored 'Isoleucine or valine' 0 C--O 1.241 0.616 0 O-C-N 125.054 1.471 . . . . 0.0 109.277 -179.99 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -68.72 -16.52 63.84 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 124.952 1.407 . . . . 0.0 109.277 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 24' ' ' ARG . . . . . . . . . . . . . 11.9 mtt-85 -96.4 -33.42 11.91 Favored 'General case' 0 C--O 1.24 0.568 0 O-C-N 124.972 1.42 . . . . 0.0 109.236 -179.966 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 25' ' ' LEU . . . . . . . . . . . . . 47.1 mt -79.3 -38.03 36.31 Favored 'General case' 0 C--O 1.24 0.588 0 O-C-N 125.108 1.505 . . . . 0.0 109.31 179.932 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 26' ' ' LYS . . . . . . . . . . . . . 2.1 tppt? -64.06 -18.39 64.31 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 125.014 1.446 . . . . 0.0 109.323 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 27' ' ' LYS . . . . . 0.405 ' O ' ' CG ' ' B' ' 31' ' ' GLU . 0.3 OUTLIER -85.31 -16.6 39.52 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 124.997 1.436 . . . . 0.0 109.31 -179.953 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 28' ' ' LEU . . . . . 0.598 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.6 OUTLIER -100.55 -35.21 9.6 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.978 1.424 . . . . 0.0 109.339 179.953 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 29' ' ' VAL . . . . . 0.595 HG13 ' CD2' ' A' ' 28' ' ' LEU . 18.5 t -106.23 -65.76 1.37 Allowed 'Isoleucine or valine' 0 C--O 1.239 0.546 0 O-C-N 124.889 1.368 . . . . 0.0 109.296 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . . . . . . . . . . . -56.15 -8.68 2.52 Favored Glycine 0 C--N 1.345 1.063 0 N-CA-C 109.27 -1.532 . . . . 0.0 109.27 179.989 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.49 ' CD ' HH21 ' B' ' 32' ' ' ARG . 0.0 OUTLIER -41.27 101.9 0.02 OUTLIER 'General case' 0 C--O 1.24 0.581 0 O-C-N 124.992 1.054 . . . . 0.0 109.295 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . 0.628 ' HE ' ' N ' ' B' ' 32' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--N 1.345 0.377 0 O-C-N 124.969 1.418 . . . . 0.0 109.302 179.984 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' MET . . . . . 0.517 ' O ' ' CD ' ' A' ' 5' ' ' LYS . 4.2 ttp . . . . . 0 C--O 1.24 0.599 0 CA-C-O 118.349 -0.834 . . . . 0.0 109.285 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ASP . . . . . 0.465 ' HA ' ' CD ' ' A' ' 5' ' ' LYS . 4.5 m-20 -52.08 -38.05 55.92 Favored 'General case' 0 C--O 1.24 0.576 0 O-C-N 125.061 1.476 . . . . 0.0 109.331 179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ALA . . . . . . . . . . . . . . . -87.24 -14.92 39.69 Favored 'General case' 0 C--O 1.24 0.598 0 O-C-N 125.004 1.44 . . . . 0.0 109.325 179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ILE . . . . . 0.535 HG22 ' CG2' ' B' ' 4' ' ' ILE . 0.9 OUTLIER -76.45 -46.95 31.15 Favored 'Isoleucine or valine' 0 C--O 1.239 0.504 0 O-C-N 125.018 1.449 . . . . 0.0 109.343 179.96 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' LYS . . . . . 0.517 ' CD ' ' O ' ' A' ' 1' ' ' MET . 0.0 OUTLIER -53.05 -34.79 58.05 Favored 'General case' 0 C--O 1.24 0.583 0 O-C-N 125.024 1.453 . . . . 0.0 109.305 -179.967 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' LYS . . . . . 0.485 ' HA ' ' HB2' ' A' ' 9' ' ' GLN . 6.6 mtpt -84.92 -31.85 23.42 Favored 'General case' 0 C--O 1.241 0.611 0 O-C-N 124.985 1.428 . . . . 0.0 109.348 179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LYS . . . . . . . . . . . . . 18.6 tptp -52.02 -49.03 64.17 Favored 'General case' 0 C--O 1.239 0.535 0 O-C-N 124.966 1.416 . . . . 0.0 109.285 -179.935 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' MET . . . . . . . . . . . . . 19.2 ptm -70.27 -25.23 63.25 Favored 'General case' 0 C--O 1.239 0.524 0 O-C-N 124.951 1.407 . . . . 0.0 109.288 -179.972 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.485 ' HB2' ' HA ' ' A' ' 6' ' ' LYS . 15.2 mt-30 -74.67 -27.1 60.27 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.958 1.411 . . . . 0.0 109.332 179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.2 OUTLIER -78.12 -39.54 40.94 Favored 'General case' 0 C--O 1.24 0.586 0 O-C-N 125.074 1.484 . . . . 0.0 109.397 179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.415 HD13 ' CA ' ' B' ' 12' ' ' LYS . 87.4 mt -77.95 -25.83 48.47 Favored 'General case' 0 C--O 1.24 0.591 0 O-C-N 124.993 1.433 . . . . 0.0 109.341 179.891 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' LYS . . . . . 0.506 ' HG2' ' CZ ' ' A' ' 16' ' ' TYR . 0.0 OUTLIER -76.51 -33.14 58.63 Favored 'General case' 0 C--O 1.24 0.582 0 O-C-N 124.964 1.415 . . . . 0.0 109.27 -179.943 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -73.68 -40.85 63.37 Favored 'General case' 0 C--O 1.241 0.61 0 O-C-N 125.009 1.443 . . . . 0.0 109.282 -179.977 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -68.43 -34.07 75.32 Favored 'General case' 0 C--O 1.24 0.592 0 O-C-N 124.946 1.403 . . . . 0.0 109.302 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' ASN . . . . . . . . . . . . . 3.5 t-20 -64.76 -47.81 76.83 Favored 'General case' 0 C--O 1.24 0.57 0 O-C-N 125.007 1.442 . . . . 0.0 109.263 -179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . 0.506 ' CZ ' ' HG2' ' A' ' 12' ' ' LYS . 20.3 m-30 -58.03 -36.34 72.58 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.009 1.443 . . . . 0.0 109.29 -179.737 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' HIS . . . . . 0.514 ' HA ' HD21 ' A' ' 20' ' ' ASN . 0.0 OUTLIER -72.17 -36.64 69.34 Favored 'General case' 0 C--O 1.239 0.542 0 O-C-N 125.02 1.45 . . . . 0.0 109.288 -179.582 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' LEU . . . . . 0.456 ' HB3' ' HB3' ' B' ' 18' ' ' LEU . 85.4 mt -76.02 -23.77 55.2 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 125.043 1.464 . . . . 0.0 109.277 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' GLU . . . . . . . . . . . . . 2.3 tp10 -80.59 -50.45 9.96 Favored 'General case' 0 C--O 1.24 0.589 0 O-C-N 124.993 1.433 . . . . 0.0 109.254 -179.951 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.536 ' OD1' ' N ' ' A' ' 21' ' ' GLU . 31.0 p30 -70.7 -22.18 62.48 Favored 'General case' 0 C--O 1.239 0.546 0 O-C-N 125.049 1.468 . . . . 0.0 109.362 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.536 ' N ' ' OD1' ' A' ' 20' ' ' ASN . 38.7 tt0 -80.98 -37.56 29.09 Favored 'General case' 0 C--O 1.24 0.569 0 O-C-N 124.927 1.392 . . . . 0.0 109.25 179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' VAL . . . . . 0.555 ' CG2' ' CG2' ' B' ' 22' ' ' VAL . 3.8 t -79.49 -41.47 22.35 Favored 'Isoleucine or valine' 0 C--O 1.239 0.526 0 O-C-N 124.939 1.399 . . . . 0.0 109.311 179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' ALA . . . . . . . . . . . . . . . -62.83 -18.89 63.5 Favored 'General case' 0 C--O 1.239 0.544 0 O-C-N 124.966 1.416 . . . . 0.0 109.244 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -96.35 -12.69 24.02 Favored 'General case' 0 C--O 1.24 0.575 0 O-C-N 125.047 1.467 . . . . 0.0 109.281 -179.983 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 39.0 mt -101.71 -35.31 9.13 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 125.028 1.455 . . . . 0.0 109.286 -179.982 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.472 ' CG ' ' O ' ' A' ' 22' ' ' VAL . 0.0 OUTLIER -60.01 -24.76 64.75 Favored 'General case' 0 C--O 1.24 0.566 0 O-C-N 125.004 1.44 . . . . 0.0 109.3 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -76.5 -12.75 60.08 Favored 'General case' 0 C--O 1.239 0.523 0 O-C-N 124.997 1.436 . . . . 0.0 109.282 179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' LEU . . . . . 0.526 ' CD2' HG13 ' B' ' 29' ' ' VAL . 0.3 OUTLIER -104.38 -33.03 8.76 Favored 'General case' 0 C--O 1.24 0.553 0 O-C-N 125.032 1.458 . . . . 0.0 109.351 179.99 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' VAL . . . . . 0.552 HG13 ' CD2' ' B' ' 28' ' ' LEU . 9.5 t -109.86 -60.48 2.85 Favored 'Isoleucine or valine' 0 C--O 1.24 0.562 0 O-C-N 125.004 1.44 . . . . 0.0 109.352 179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' GLY . . . . . . . . . . . . . . . -63.08 3.87 0.94 Allowed Glycine 0 C--N 1.346 1.129 0 N-CA-C 109.344 -1.502 . . . . 0.0 109.344 179.936 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' GLU . . . . . 0.53 ' H ' ' C ' ' A' ' 29' ' ' VAL . 0.9 OUTLIER -42.81 156.66 0.04 OUTLIER 'General case' 0 C--O 1.24 0.567 0 O-C-N 124.935 1.021 . . . . 0.0 109.32 179.963 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.344 0.353 0 O-C-N 125.002 1.439 . . . . 0.0 109.325 179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 1' ' ' MET . . . . . 0.478 ' HA ' ' HB ' ' B' ' 4' ' ' ILE . 0.1 OUTLIER . . . . . 0 C--O 1.239 0.551 0 CA-C-O 118.395 -0.812 . . . . 0.0 109.322 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 2' ' ' ASP . . . . . . . . . . . . . 0.4 OUTLIER -51.6 -35.9 43.48 Favored 'General case' 0 C--O 1.241 0.607 0 O-C-N 125.048 1.468 . . . . 0.0 109.3 179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 3' ' ' ALA . . . . . . . . . . . . . . . -89.43 -17.09 29.44 Favored 'General case' 0 C--O 1.24 0.561 0 O-C-N 124.973 1.42 . . . . 0.0 109.333 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 4' ' ' ILE . . . . . 0.535 ' CG2' HG22 ' A' ' 4' ' ' ILE . 0.8 OUTLIER -74.25 -46.79 43.4 Favored 'Isoleucine or valine' 0 C--O 1.239 0.541 0 O-C-N 124.97 1.419 . . . . 0.0 109.275 -179.977 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 5' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -55.68 -32.55 63.37 Favored 'General case' 0 C--O 1.239 0.537 0 O-C-N 124.964 1.415 . . . . 0.0 109.349 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 6' ' ' LYS . . . . . . . . . . . . . 4.1 mttm -89.35 -29.87 18.81 Favored 'General case' 0 C--O 1.24 0.593 0 O-C-N 125.012 1.445 . . . . 0.0 109.272 -179.994 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 7' ' ' LYS . . . . . . . . . . . . . 13.8 tptp -56.23 -49.54 73.82 Favored 'General case' 0 C--O 1.24 0.581 0 O-C-N 125.012 1.445 . . . . 0.0 109.346 179.98 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 8' ' ' MET . . . . . 0.408 ' CE ' HD13 ' A' ' 4' ' ' ILE . 0.3 OUTLIER -63.51 -25.54 68.3 Favored 'General case' 0 C--O 1.239 0.543 0 O-C-N 124.967 1.417 . . . . 0.0 109.298 -179.998 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 9' ' ' GLN . . . . . . . . . . . . . 41.5 mt-30 -80.99 -24.09 38.26 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.99 1.431 . . . . 0.0 109.321 179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -80.37 -40.54 26.36 Favored 'General case' 0 C--O 1.24 0.564 0 O-C-N 125.014 1.446 . . . . 0.0 109.309 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 11' ' ' LEU . . . . . 0.473 HD13 ' CA ' ' A' ' 12' ' ' LYS . 25.8 mt -77.65 -25.38 49.61 Favored 'General case' 0 C--O 1.239 0.529 0 O-C-N 124.957 1.41 . . . . 0.0 109.322 179.985 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 12' ' ' LYS . . . . . 0.526 ' HG2' ' CZ ' ' B' ' 16' ' ' TYR . 0.0 OUTLIER -78.11 -33.42 50.56 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.935 1.397 . . . . 0.0 109.312 179.983 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 13' ' ' LEU . . . . . 0.447 ' CD2' ' O ' ' B' ' 13' ' ' LEU . 0.0 OUTLIER -75.33 -46.51 32.82 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.019 1.45 . . . . 0.0 109.261 -179.937 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 14' ' ' ASP . . . . . . . . . . . . . 1.3 t0 -60.83 -28.87 69.13 Favored 'General case' 0 C--O 1.24 0.572 0 O-C-N 125.031 1.457 . . . . 0.0 109.313 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 15' ' ' ASN . . . . . . . . . . . . . 3.1 t-20 -66.28 -50.03 65.09 Favored 'General case' 0 C--O 1.24 0.579 0 O-C-N 124.978 1.424 . . . . 0.0 109.324 -179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 16' ' ' TYR . . . . . 0.526 ' CZ ' ' HG2' ' B' ' 12' ' ' LYS . 9.6 m-30 -58.76 -37.8 77.06 Favored 'General case' 0 C--O 1.24 0.577 0 O-C-N 124.976 1.422 . . . . 0.0 109.237 -179.777 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 17' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER -71.76 -40.49 69.27 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.022 1.451 . . . . 0.0 109.329 -179.534 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 18' ' ' LEU . . . . . 0.456 ' HB3' ' HB3' ' A' ' 18' ' ' LEU . 22.0 mt -64.62 -42.39 95.56 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.974 1.421 . . . . 0.0 109.333 179.918 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 19' ' ' GLU . . . . . . . . . . . . . 1.6 tm-20 -67.62 -43.16 81.08 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 125.034 1.459 . . . . 0.0 109.273 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 20' ' ' ASN . . . . . 0.479 ' O ' ' CG ' ' B' ' 24' ' ' ARG . 15.2 m-20 -67.19 -31.79 72.43 Favored 'General case' 0 C--O 1.24 0.558 0 O-C-N 124.906 1.379 . . . . 0.0 109.268 -179.959 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 21' ' ' GLU . . . . . . . . . . . . . 0.7 OUTLIER -81.55 -34.07 31.34 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 125.081 1.488 . . . . 0.0 109.304 180.0 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 22' ' ' VAL . . . . . 0.555 ' CG2' ' CG2' ' A' ' 22' ' ' VAL . 3.0 t -78.36 -30.0 15.35 Favored 'Isoleucine or valine' 0 C--O 1.24 0.579 0 O-C-N 125.02 1.45 . . . . 0.0 109.25 -179.972 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 23' ' ' ALA . . . . . . . . . . . . . . . -63.72 -29.44 70.66 Favored 'General case' 0 C--O 1.24 0.554 0 O-C-N 124.966 1.416 . . . . 0.0 109.351 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 24' ' ' ARG . . . . . 0.479 ' CG ' ' O ' ' B' ' 20' ' ' ASN . 0.0 OUTLIER -83.12 -42.73 17.03 Favored 'General case' 0 C--O 1.24 0.565 0 O-C-N 124.947 1.404 . . . . 0.0 109.306 179.93 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 25' ' ' LEU . . . . . . . . . . . . . 64.0 mt -65.52 -42.64 91.8 Favored 'General case' 0 C--O 1.241 0.609 0 O-C-N 125.053 1.47 . . . . 0.0 109.321 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 26' ' ' LYS . . . . . 0.439 ' HE2' ' CA ' ' B' ' 30' ' ' GLY . 0.0 OUTLIER -65.15 -27.56 68.81 Favored 'General case' 0 C--O 1.24 0.562 0 O-C-N 124.943 1.402 . . . . 0.0 109.341 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 27' ' ' LYS . . . . . . . . . . . . . 4.3 ttmm -79.97 -12.59 59.7 Favored 'General case' 0 C--O 1.24 0.555 0 O-C-N 125.025 1.453 . . . . 0.0 109.312 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 28' ' ' LEU . . . . . 0.552 ' CD2' HG13 ' A' ' 29' ' ' VAL . 0.3 OUTLIER -106.3 -34.39 7.48 Favored 'General case' 0 C--O 1.239 0.531 0 O-C-N 125.033 1.458 . . . . 0.0 109.33 179.994 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 29' ' ' VAL . . . . . 0.526 HG13 ' CD2' ' A' ' 28' ' ' LEU . 5.0 t -109.88 -61.8 2.39 Favored 'Isoleucine or valine' 0 C--O 1.239 0.545 0 O-C-N 125.053 1.471 . . . . 0.0 109.332 179.958 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 30' ' ' GLY . . . . . 0.439 ' CA ' ' HE2' ' B' ' 26' ' ' LYS . . . -53.09 -10.37 1.12 Allowed Glycine 0 C--N 1.345 1.072 0 N-CA-C 109.33 -1.508 . . . . 0.0 109.33 179.954 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 31' ' ' GLU . . . . . 0.452 ' H ' ' C ' ' B' ' 29' ' ' VAL . 0.9 OUTLIER -58.36 153.11 16.22 Favored 'General case' 0 C--O 1.24 0.601 0 O-C-N 124.979 1.047 . . . . 0.0 109.302 179.997 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 32' ' ' ARG . . . . . 0.426 ' HG2' ' H ' ' B' ' 32' ' ' ARG . 3.5 mmm-85 . . . . . 0 C--N 1.345 0.397 0 O-C-N 125.031 1.457 . . . . 0.0 109.315 -179.964 . . . . . . . . 1 1 . 1 stop_ save_