data_1n6t_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 1n6t _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 ' 2' ' ' LYS . . . . . . . . . . . . . 2.2 tmtt? . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.1 m -70.78 -29.05 65.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.384 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -83.42 -19.61 35.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.8 m -69.11 -9.28 51.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 0.0 109.991 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.549 ' CE1' HG22 ' A' ' 7' ' ' VAL . 6.2 p90 -58.03 -20.33 38.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.983 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.549 HG22 ' CE1' ' A' ' 6' ' ' PHE . 82.2 t -60.56 -21.56 23.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -70.21 -17.63 74.22 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.517 1.136 . . . . 0.0 110.978 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.4 mt -75.56 -20.45 58.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 0.782 . . . . 0.0 109.302 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 4.4 mtt . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 111.011 -179.983 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 57.7 m -78.14 -29.04 48.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.369 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -82.57 -18.78 40.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 109.293 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.42 -9.31 56.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.036 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.526 ' CE1' ' CG2' ' A' ' 7' ' ' VAL . 3.2 p90 -61.78 -20.57 63.72 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 0.0 110.986 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.526 ' CG2' ' CE1' ' A' ' 6' ' ' PHE . 58.6 t -65.55 -20.27 27.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.41 -15.14 63.23 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.51 1.131 . . . . 0.0 110.971 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.42 -22.27 62.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 0.775 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 38.9 mtp . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.099 . . . . 0.0 111.014 -179.998 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.2 tttt . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 57.4 m -71.66 -29.03 64.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 0.0 110.427 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 36.2 t70 -84.58 -21.87 30.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -70.45 -18.79 63.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.991 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -58.32 -20.99 47.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 111.001 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 71.0 t -60.83 -22.26 26.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 109.343 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -56.62 -17.19 19.3 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 110.995 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.47 -22.71 62.65 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 0.789 . . . . 0.0 109.275 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.447 1.092 . . . . 0.0 110.963 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 57.9 m -73.73 -28.96 61.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 110.347 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -84.67 -19.08 33.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t -67.45 -16.67 64.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 109.982 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -60.44 -19.23 55.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 111.002 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 74.5 t -66.52 -20.81 27.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.35 -17.03 63.56 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.511 1.132 . . . . 0.0 111.023 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -79.77 -19.33 48.93 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 0.766 . . . . 0.0 109.324 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 110.965 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.8 tttt . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 99.5 m -70.18 -29.21 66.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 110.394 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -77.9 -25.85 48.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.34 -21.81 59.53 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.487 1.117 . . . . 0.0 110.0 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -70.78 -21.03 62.54 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.512 1.132 . . . . 0.0 111.008 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -55.95 -22.39 13.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -57.43 -16.25 20.48 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.498 1.124 . . . . 0.0 110.982 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.6 tp -67.04 -22.85 65.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 0.79 . . . . 0.0 109.348 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 111.025 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 61.5 m -72.61 -29.03 63.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 110.421 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 21.1 t0 -83.48 -21.85 32.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -4.26 37.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.433 1.083 . . . . 0.0 109.996 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . 0.452 ' CE1' HG11 ' A' ' 7' ' ' VAL . 6.7 p90 -57.04 -19.8 20.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 111.033 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.452 HG11 ' CE1' ' A' ' 6' ' ' PHE . 15.0 m -59.97 -24.05 28.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.53 -17.86 73.14 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.48 1.113 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 43.9 mt -70.91 -21.25 62.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.561 0.801 . . . . 0.0 109.349 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 14.8 ttt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 111.019 179.954 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.242 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 52.6 m -75.07 -28.97 60.57 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.532 1.145 . . . . 0.0 110.396 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 52.9 m-20 -78.74 -23.13 45.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.3 t -65.54 -17.56 64.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 109.996 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.2 m-85 -58.65 -20.44 48.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 110.998 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 94.6 t -60.08 -19.27 17.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.288 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -61.52 -14.59 42.98 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.483 1.114 . . . . 0.0 110.984 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -70.57 -21.52 62.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 0.791 . . . . 0.0 109.297 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 110.961 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.425 ' HD3' ' CB ' ' A' ' 5' ' ' SER . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 96.9 m -81.15 -29.09 34.82 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.124 . . . . 0.0 110.4 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 22.9 m-20 -80.62 -24.05 39.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' SER . . . . . 0.425 ' CB ' ' HD3' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -70.43 -21.58 62.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.952 -179.974 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -69.47 -18.63 63.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 110.96 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . 0.422 ' O ' ' CG ' ' A' ' 10' ' ' MET . 68.3 t -64.47 -22.38 31.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.444 1.09 . . . . 0.0 109.301 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -62.02 -17.35 55.09 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.475 1.109 . . . . 0.0 110.979 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.62 -21.28 64.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 0.792 . . . . 0.0 109.288 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' MET . . . . . 0.422 ' CG ' ' O ' ' A' ' 7' ' ' VAL . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.8 tttt . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 59.5 m -72.54 -29.02 63.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.455 179.916 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -84.81 -18.05 36.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.73 -14.65 62.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.968 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -72.86 -12.53 61.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 111.0 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.1 t -63.6 -19.94 25.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.242 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.95 -16.81 72.96 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.501 1.125 . . . . 0.0 110.973 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -85.08 7.87 20.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 27.7 ttt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 0.0 111.009 -179.995 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 73.0 m -70.69 -29.04 65.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 110.366 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -78.78 -22.73 45.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.8 t -73.59 -21.97 60.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.988 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.04 -19.9 59.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.993 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 77.3 t -63.28 -21.94 29.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -57.9 -17.27 28.28 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.462 1.101 . . . . 0.0 110.968 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -66.6 -20.93 66.12 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 0.776 . . . . 0.0 109.267 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 110.988 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.6 m -71.34 -29.02 64.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.403 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -70.18 -29.36 66.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.9 t -66.95 -21.47 65.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 110.007 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.09 -18.89 60.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 110.991 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 89.6 t -60.74 -21.9 24.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.553 1.158 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -59.34 -15.49 31.32 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.535 1.147 . . . . 0.0 111.011 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . 0.473 ' O ' ' CD2' ' A' ' 9' ' ' LEU . 6.8 tt -65.6 -18.44 65.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 0.746 . . . . 0.0 109.282 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 111.039 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 86.7 m -73.38 -29.01 62.34 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.515 1.134 . . . . 0.0 110.424 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 11.8 t70 -68.55 -31.17 70.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.089 . . . . 0.0 109.272 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.05 -19.42 60.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.973 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -20.97 59.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 111.056 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 54.0 t -61.29 -18.36 18.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -64.93 -16.99 62.55 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.494 1.121 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.82 -21.4 66.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 0.764 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 111.034 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 50.0 m -85.87 -29.06 23.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.43 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 21.9 t70 -77.0 -26.56 54.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.333 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.2 m -74.89 -22.17 58.79 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.1 . . . . 0.0 109.999 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -73.06 -20.17 61.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.994 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.6 t -63.46 -21.77 29.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 0.0 109.336 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -59.9 -17.45 43.41 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.518 1.137 . . . . 0.0 111.019 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -85.03 7.78 20.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 0.77 . . . . 0.0 109.313 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 2.1 ttt . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 111.042 179.979 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 68.0 m -87.09 -29.01 22.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.415 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -81.9 -23.23 36.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.2 t -71.1 -15.94 62.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 109.972 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.04 -10.92 59.93 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 110.994 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 86.6 t -66.76 -22.55 29.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 0.0 109.322 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -73.11 -14.79 78.78 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.513 1.133 . . . . 0.0 111.009 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.36 -15.8 63.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 0.752 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.7 tmm? . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.974 -179.949 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 99.9 m -70.02 -29.16 66.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -84.4 -19.22 33.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.273 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 m -69.72 -7.49 39.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 110.0 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -55.34 -17.7 5.25 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.117 . . . . 0.0 111.005 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 9.6 m -57.73 -22.77 18.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -60.12 -17.82 46.32 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.509 1.13 . . . . 0.0 110.927 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -84.87 -22.67 29.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.535 0.785 . . . . 0.0 109.318 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 2.5 mtt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.446 1.091 . . . . 0.0 111.006 179.956 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.4 tttt . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 2.7 m -77.07 -31.72 56.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.422 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -81.09 -20.42 41.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.11 . . . . 0.0 109.308 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.03 -22.0 61.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.967 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -72.36 -20.53 61.45 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.971 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 83.2 t -61.5 -21.67 25.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -63.78 -17.2 60.21 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.473 1.108 . . . . 0.0 110.98 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.98 -22.51 65.92 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 0.763 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 111.035 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 5.4 mtpt . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.6 m -81.73 -28.85 33.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 110.388 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -65.05 -34.44 78.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.32 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 85.2 p -68.06 -32.98 73.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 110.033 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -59.0 -21.39 58.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.997 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 59.9 t -74.93 -22.75 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.65 -16.98 72.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.511 1.132 . . . . 0.0 110.971 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 tt -69.65 -22.81 63.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 0.758 . . . . 0.0 109.338 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.087 . . . . 0.0 110.98 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.6 m -89.86 -29.01 18.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.394 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 23.6 t0 -84.72 -18.2 35.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.424 1.077 . . . . 0.0 109.341 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -74.63 -4.39 36.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.983 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -70.32 -5.19 26.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 110.963 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 10.4 m -60.37 -22.86 26.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.282 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -71.6 -17.8 76.74 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.489 1.118 . . . . 0.0 110.949 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -81.34 -16.03 53.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 0.767 . . . . 0.0 109.317 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.996 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . 0.401 ' HG2' ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' THR . . . . . 0.401 ' N ' ' HG2' ' A' ' 2' ' ' LYS . 76.2 m -71.66 -28.98 64.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.385 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 26.6 t0 -84.63 -20.75 30.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.85 -17.6 64.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.949 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.0 m-85 -65.75 -15.82 63.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 110.994 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 47.1 t -63.87 -22.32 30.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.333 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.03 -13.62 59.96 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.502 1.126 . . . . 0.0 111.007 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.97 -21.9 54.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.752 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.1 tmt? . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.978 -179.977 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 61.6 m -70.73 -29.02 65.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.108 . . . . 0.0 110.393 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 16.7 m-20 -76.77 -26.99 55.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.1 t -73.22 -20.26 60.9 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 110.014 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -75.1 -18.92 60.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 110.982 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 49.0 t -67.99 -22.54 27.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.289 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -68.43 -17.58 70.71 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.489 1.118 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.3 mp -76.16 -21.86 56.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 0.77 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 111.007 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 14.7 m170 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.634 -0.506 . . . . 0.0 109.634 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.2 tmtt? -70.29 -22.0 62.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.292 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.1 m -70.78 -29.05 65.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.384 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -83.42 -19.61 35.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.8 m -69.11 -9.28 51.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 0.0 109.991 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.549 ' CE1' HG22 ' A' ' 7' ' ' VAL . 6.2 p90 -58.03 -20.33 38.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.983 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.549 HG22 ' CE1' ' A' ' 6' ' ' PHE . 82.2 t -60.56 -21.56 23.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -70.21 -17.63 74.22 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.517 1.136 . . . . 0.0 110.978 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.4 mt -75.56 -20.45 58.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 0.782 . . . . 0.0 109.302 -179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 4.4 mtt . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 111.011 -179.983 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 88.0 m-70 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.628 -0.508 . . . . 0.0 109.628 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -82.28 -19.06 40.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.135 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 57.7 m -78.14 -29.04 48.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.369 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -82.57 -18.78 40.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 109.293 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.42 -9.31 56.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.036 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.526 ' CE1' ' CG2' ' A' ' 7' ' ' VAL . 3.2 p90 -61.78 -20.57 63.72 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 0.0 110.986 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.526 ' CG2' ' CE1' ' A' ' 6' ' ' PHE . 58.6 t -65.55 -20.27 27.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.41 -15.14 63.23 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.51 1.131 . . . . 0.0 110.971 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.42 -22.27 62.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 0.775 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 38.9 mtp . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.099 . . . . 0.0 111.014 -179.998 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 34.7 m-70 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.622 -0.511 . . . . 0.0 109.622 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.2 tttt -70.99 -21.99 62.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.335 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 57.4 m -71.66 -29.03 64.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 0.0 110.427 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 36.2 t70 -84.58 -21.87 30.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -70.45 -18.79 63.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.991 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -58.32 -20.99 47.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 111.001 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 71.0 t -60.83 -22.26 26.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 109.343 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -56.62 -17.19 19.3 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 110.995 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.47 -22.71 62.65 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 0.789 . . . . 0.0 109.275 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.447 1.092 . . . . 0.0 110.963 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 40.3 m170 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.609 -0.515 . . . . 0.0 109.609 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -71.2 -22.63 61.99 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 57.9 m -73.73 -28.96 61.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 110.347 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -84.67 -19.08 33.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t -67.45 -16.67 64.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 109.982 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -60.44 -19.23 55.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 111.002 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 74.5 t -66.52 -20.81 27.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.35 -17.03 63.56 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.511 1.132 . . . . 0.0 111.023 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -79.77 -19.33 48.93 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 0.766 . . . . 0.0 109.324 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 110.965 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 91.8 m-70 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.608 -0.515 . . . . 0.0 109.608 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.8 tttt -72.1 -23.03 61.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 99.5 m -70.18 -29.21 66.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 110.394 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -77.9 -25.85 48.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.34 -21.81 59.53 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.487 1.117 . . . . 0.0 110.0 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -70.78 -21.03 62.54 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.512 1.132 . . . . 0.0 111.008 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -55.95 -22.39 13.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -57.43 -16.25 20.48 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.498 1.124 . . . . 0.0 110.982 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.6 tp -67.04 -22.85 65.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 0.79 . . . . 0.0 109.348 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 111.025 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . 0.459 ' N ' ' CD2' ' A' ' 1' ' ' HIS . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.627 -0.509 . . . . 0.0 109.627 . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.62 -15.75 61.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 61.5 m -72.61 -29.03 63.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 110.421 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 21.1 t0 -83.48 -21.85 32.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -4.26 37.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.433 1.083 . . . . 0.0 109.996 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . 0.452 ' CE1' HG11 ' A' ' 7' ' ' VAL . 6.7 p90 -57.04 -19.8 20.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 111.033 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.452 HG11 ' CE1' ' A' ' 6' ' ' PHE . 15.0 m -59.97 -24.05 28.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.53 -17.86 73.14 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.48 1.113 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 43.9 mt -70.91 -21.25 62.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.561 0.801 . . . . 0.0 109.349 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 14.8 ttt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 111.019 179.954 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 4.5 t60 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.628 -0.508 . . . . 0.0 109.628 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.65 9.08 19.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 0.0 109.283 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 52.6 m -75.07 -28.97 60.57 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.532 1.145 . . . . 0.0 110.396 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 52.9 m-20 -78.74 -23.13 45.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.967 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.3 t -65.54 -17.56 64.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 109.996 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.2 m-85 -58.65 -20.44 48.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 110.998 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 94.6 t -60.08 -19.27 17.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.288 179.974 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -61.52 -14.59 42.98 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.483 1.114 . . . . 0.0 110.984 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -70.57 -21.52 62.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 0.791 . . . . 0.0 109.297 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 110.961 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 30.0 m80 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.618 -0.512 . . . . 0.0 109.618 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.425 ' HD3' ' CB ' ' A' ' 5' ' ' SER . 0.4 OUTLIER -86.21 8.67 20.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.297 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 96.9 m -81.15 -29.09 34.82 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.124 . . . . 0.0 110.4 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 22.9 m-20 -80.62 -24.05 39.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' SER . . . . . 0.425 ' CB ' ' HD3' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -70.43 -21.58 62.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.952 -179.974 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -69.47 -18.63 63.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 110.96 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . 0.422 ' O ' ' CG ' ' A' ' 10' ' ' MET . 68.3 t -64.47 -22.38 31.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.444 1.09 . . . . 0.0 109.301 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -62.02 -17.35 55.09 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.475 1.109 . . . . 0.0 110.979 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -68.62 -21.28 64.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 0.792 . . . . 0.0 109.288 179.99 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' MET . . . . . 0.422 ' CG ' ' O ' ' A' ' 7' ' ' VAL . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 23.6 m-70 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.615 -0.513 . . . . 0.0 109.615 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.8 tttt -85.32 -16.92 38.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 109.335 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 59.5 m -72.54 -29.02 63.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.455 179.916 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -84.81 -18.05 36.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.73 -14.65 62.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.968 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -72.86 -12.53 61.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 111.0 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.1 t -63.6 -19.94 25.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.242 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.95 -16.81 72.96 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.501 1.125 . . . . 0.0 110.973 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -85.08 7.87 20.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 27.7 ttt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 0.0 111.009 -179.995 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.607 -0.516 . . . . 0.0 109.607 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -70.76 -22.87 62.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.143 . . . . 0.0 109.326 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 73.0 m -70.69 -29.04 65.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 110.366 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -78.78 -22.73 45.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.8 t -73.59 -21.97 60.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.988 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.04 -19.9 59.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.993 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 77.3 t -63.28 -21.94 29.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -57.9 -17.27 28.28 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.462 1.101 . . . . 0.0 110.968 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -66.6 -20.93 66.12 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 0.776 . . . . 0.0 109.267 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 110.988 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 1.7 m80 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.63 -0.507 . . . . 0.0 109.63 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.05 -21.56 62.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.42 1.075 . . . . 0.0 109.3 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.6 m -71.34 -29.02 64.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.403 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -70.18 -29.36 66.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.9 t -66.95 -21.47 65.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 110.007 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.09 -18.89 60.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 110.991 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 89.6 t -60.74 -21.9 24.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.553 1.158 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -59.34 -15.49 31.32 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.535 1.147 . . . . 0.0 111.011 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . 0.473 ' O ' ' CD2' ' A' ' 9' ' ' LEU . 6.8 tt -65.6 -18.44 65.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 0.746 . . . . 0.0 109.282 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 111.039 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 7.2 m80 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.611 -0.514 . . . . 0.0 109.611 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.53 -18.37 62.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 86.7 m -73.38 -29.01 62.34 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.515 1.134 . . . . 0.0 110.424 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 11.8 t70 -68.55 -31.17 70.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.089 . . . . 0.0 109.272 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.05 -19.42 60.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.973 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -20.97 59.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 111.056 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 54.0 t -61.29 -18.36 18.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -64.93 -16.99 62.55 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.494 1.121 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.82 -21.4 66.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 0.764 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 111.034 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.626 -0.509 . . . . 0.0 109.626 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.85 8.81 18.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.337 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 50.0 m -85.87 -29.06 23.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.43 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 21.9 t70 -77.0 -26.56 54.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.333 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.2 m -74.89 -22.17 58.79 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.1 . . . . 0.0 109.999 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -73.06 -20.17 61.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.994 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.6 t -63.46 -21.77 29.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 0.0 109.336 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -59.9 -17.45 43.41 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.518 1.137 . . . . 0.0 111.019 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -85.03 7.78 20.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 0.77 . . . . 0.0 109.313 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 2.1 ttt . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 111.042 179.979 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.605 -0.517 . . . . 0.0 109.605 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -86.35 9.15 18.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 68.0 m -87.09 -29.01 22.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.415 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -81.9 -23.23 36.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.2 t -71.1 -15.94 62.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 109.972 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.04 -10.92 59.93 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 110.994 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 86.6 t -66.76 -22.55 29.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 0.0 109.322 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -73.11 -14.79 78.78 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.513 1.133 . . . . 0.0 111.009 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.36 -15.8 63.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 0.752 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.7 tmm? . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.974 -179.949 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.64 -0.504 . . . . 0.0 109.64 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.09 -21.28 63.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 109.283 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 99.9 m -70.02 -29.16 66.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -84.4 -19.22 33.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.273 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 m -69.72 -7.49 39.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 110.0 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -55.34 -17.7 5.25 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.117 . . . . 0.0 111.005 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 9.6 m -57.73 -22.77 18.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -60.12 -17.82 46.32 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.509 1.13 . . . . 0.0 110.927 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -84.87 -22.67 29.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.535 0.785 . . . . 0.0 109.318 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 2.5 mtt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.446 1.091 . . . . 0.0 111.006 179.956 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . 0.56 ' CE1' ' HB ' ' A' ' 3' ' ' THR . 49.9 p-80 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.619 -0.511 . . . . 0.0 109.619 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.419 ' H ' ' CD2' ' A' ' 1' ' ' HIS . 1.4 tttt -69.71 -8.39 47.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' THR . . . . . 0.56 ' HB ' ' CE1' ' A' ' 1' ' ' HIS . 2.7 m -77.07 -31.72 56.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.422 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -81.09 -20.42 41.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.11 . . . . 0.0 109.308 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.03 -22.0 61.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.967 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -72.36 -20.53 61.45 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.971 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 83.2 t -61.5 -21.67 25.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -63.78 -17.2 60.21 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.473 1.108 . . . . 0.0 110.98 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.98 -22.51 65.92 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 0.763 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 111.035 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 16.5 m80 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.625 -0.509 . . . . 0.0 109.625 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 5.4 mtpt -86.31 8.46 21.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.6 m -81.73 -28.85 33.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 110.388 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -65.05 -34.44 78.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.32 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 85.2 p -68.06 -32.98 73.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 110.033 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -59.0 -21.39 58.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.997 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 59.9 t -74.93 -22.75 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.65 -16.98 72.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.511 1.132 . . . . 0.0 110.971 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 2.1 tt -69.65 -22.81 63.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 0.758 . . . . 0.0 109.338 179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.087 . . . . 0.0 110.98 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.608 -0.516 . . . . 0.0 109.608 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.17 9.11 18.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.334 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.6 m -89.86 -29.01 18.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.394 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 23.6 t0 -84.72 -18.2 35.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.424 1.077 . . . . 0.0 109.341 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -74.63 -4.39 36.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.983 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -70.32 -5.19 26.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 110.963 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 10.4 m -60.37 -22.86 26.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.282 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -71.6 -17.8 76.74 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.489 1.118 . . . . 0.0 110.949 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -81.34 -16.03 53.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 0.767 . . . . 0.0 109.317 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.996 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.617 -0.512 . . . . 0.0 109.617 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . 0.401 ' HG2' ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -89.93 -27.74 19.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 -179.981 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' THR . . . . . 0.401 ' N ' ' HG2' ' A' ' 2' ' ' LYS . 76.2 m -71.66 -28.98 64.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.385 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 26.6 t0 -84.63 -20.75 30.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.988 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.85 -17.6 64.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.949 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.0 m-85 -65.75 -15.82 63.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 110.994 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 47.1 t -63.87 -22.32 30.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.333 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.03 -13.62 59.96 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.502 1.126 . . . . 0.0 111.007 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.97 -21.9 54.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.752 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.1 tmt? . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.978 -179.977 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.597 -0.52 . . . . 0.0 109.597 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.92 -28.69 25.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 61.6 m -70.73 -29.02 65.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.108 . . . . 0.0 110.393 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 16.7 m-20 -76.77 -26.99 55.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.1 t -73.22 -20.26 60.9 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 110.014 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -75.1 -18.92 60.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 110.982 -179.974 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 49.0 t -67.99 -22.54 27.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.289 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -68.43 -17.58 70.71 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.489 1.118 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 8.3 mp -76.16 -21.86 56.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 0.77 . . . . 0.0 109.285 -179.992 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 111.007 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.2 tmtt? . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.1 m -70.78 -29.05 65.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.384 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -83.42 -19.61 35.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.8 m -69.11 -9.28 51.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 0.0 109.991 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.509 ' HA ' HD12 ' A' ' 9' ' ' LEU . 6.2 p90 -58.03 -20.33 38.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.983 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.403 HG23 ' CE1' ' A' ' 6' ' ' PHE . 82.2 t -60.56 -21.56 23.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -70.21 -17.63 74.22 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.517 1.136 . . . . 0.0 110.978 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.509 HD12 ' HA ' ' A' ' 6' ' ' PHE . 1.4 mt -75.56 -20.45 58.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 0.782 . . . . 0.0 109.302 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 4.4 mtt . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 111.011 -179.983 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 57.7 m -78.14 -29.04 48.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.369 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -82.57 -18.78 40.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 109.293 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.42 -9.31 56.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.036 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.598 ' CE1' HG23 ' A' ' 7' ' ' VAL . 3.2 p90 -61.78 -20.57 63.72 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 0.0 110.986 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.598 HG23 ' CE1' ' A' ' 6' ' ' PHE . 58.6 t -65.55 -20.27 27.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.41 -15.14 63.23 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.51 1.131 . . . . 0.0 110.971 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.42 -22.27 62.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 0.775 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 38.9 mtp . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.099 . . . . 0.0 111.014 -179.998 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.2 tttt . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 57.4 m -71.66 -29.03 64.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 0.0 110.427 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 36.2 t70 -84.58 -21.87 30.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -70.45 -18.79 63.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.991 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -58.32 -20.99 47.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 111.001 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 71.0 t -60.83 -22.26 26.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 109.343 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -56.62 -17.19 19.3 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 110.995 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.47 -22.71 62.65 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 0.789 . . . . 0.0 109.275 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.447 1.092 . . . . 0.0 110.963 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 57.9 m -73.73 -28.96 61.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 110.347 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -84.67 -19.08 33.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t -67.45 -16.67 64.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 109.982 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -60.44 -19.23 55.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 111.002 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 74.5 t -66.52 -20.81 27.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.35 -17.03 63.56 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.511 1.132 . . . . 0.0 111.023 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -79.77 -19.33 48.93 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 0.766 . . . . 0.0 109.324 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 110.965 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.8 tttt . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 99.5 m -70.18 -29.21 66.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 110.394 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -77.9 -25.85 48.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.34 -21.81 59.53 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.487 1.117 . . . . 0.0 110.0 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -70.78 -21.03 62.54 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.512 1.132 . . . . 0.0 111.008 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -55.95 -22.39 13.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -57.43 -16.25 20.48 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.498 1.124 . . . . 0.0 110.982 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.6 tp -67.04 -22.85 65.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 0.79 . . . . 0.0 109.348 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 111.025 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 61.5 m -72.61 -29.03 63.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 110.421 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 21.1 t0 -83.48 -21.85 32.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -4.26 37.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.433 1.083 . . . . 0.0 109.996 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.433 ' CE1' HG13 ' A' ' 7' ' ' VAL . 6.7 p90 -57.04 -19.8 20.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 111.033 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.433 HG13 ' CE1' ' A' ' 6' ' ' PHE . 15.0 m -59.97 -24.05 28.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.53 -17.86 73.14 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.48 1.113 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 43.9 mt -70.91 -21.25 62.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.561 0.801 . . . . 0.0 109.349 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 14.8 ttt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 111.019 179.954 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.242 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 52.6 m -75.07 -28.97 60.57 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.532 1.145 . . . . 0.0 110.396 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 0.41 ' O ' HG23 ' A' ' 7' ' ' VAL . 52.9 m-20 -78.74 -23.13 45.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.3 t -65.54 -17.56 64.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 109.996 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.2 m-85 -58.65 -20.44 48.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 110.998 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.41 HG23 ' O ' ' A' ' 4' ' ' ASP . 94.6 t -60.08 -19.27 17.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.288 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -61.52 -14.59 42.98 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.483 1.114 . . . . 0.0 110.984 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -70.57 -21.52 62.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 0.791 . . . . 0.0 109.297 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 110.961 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.424 ' HD3' ' CB ' ' A' ' 5' ' ' SER . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 96.9 m -81.15 -29.09 34.82 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.124 . . . . 0.0 110.4 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 22.9 m-20 -80.62 -24.05 39.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' SER . . . . . 0.424 ' CB ' ' HD3' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -70.43 -21.58 62.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.952 -179.974 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -69.47 -18.63 63.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 110.96 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.422 ' O ' ' CG ' ' A' ' 10' ' ' MET . 68.3 t -64.47 -22.38 31.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.444 1.09 . . . . 0.0 109.301 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -62.02 -17.35 55.09 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.475 1.109 . . . . 0.0 110.979 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.5 HD22 ' HA ' ' A' ' 9' ' ' LEU . 0.3 OUTLIER -68.62 -21.28 64.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 0.792 . . . . 0.0 109.288 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 10' ' ' MET . . . . . 0.422 ' CG ' ' O ' ' A' ' 7' ' ' VAL . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.8 tttt . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 59.5 m -72.54 -29.02 63.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.455 179.916 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -84.81 -18.05 36.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.73 -14.65 62.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.968 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -72.86 -12.53 61.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 111.0 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.1 t -63.6 -19.94 25.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.242 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.95 -16.81 72.96 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.501 1.125 . . . . 0.0 110.973 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -85.08 7.87 20.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 27.7 ttt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 0.0 111.009 -179.995 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 73.0 m -70.69 -29.04 65.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 110.366 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -78.78 -22.73 45.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.8 t -73.59 -21.97 60.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.988 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.04 -19.9 59.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.993 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 77.3 t -63.28 -21.94 29.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -57.9 -17.27 28.28 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.462 1.101 . . . . 0.0 110.968 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -66.6 -20.93 66.12 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 0.776 . . . . 0.0 109.267 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 110.988 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.6 m -71.34 -29.02 64.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.403 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -70.18 -29.36 66.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.9 t -66.95 -21.47 65.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 110.007 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.09 -18.89 60.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 110.991 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 89.6 t -60.74 -21.9 24.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.553 1.158 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -59.34 -15.49 31.32 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.535 1.147 . . . . 0.0 111.011 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.975 HD23 ' O ' ' A' ' 9' ' ' LEU . 6.8 tt -65.6 -18.44 65.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 0.746 . . . . 0.0 109.282 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 111.039 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 86.7 m -73.38 -29.01 62.34 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.515 1.134 . . . . 0.0 110.424 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 11.8 t70 -68.55 -31.17 70.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.089 . . . . 0.0 109.272 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.05 -19.42 60.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.973 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -20.97 59.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 111.056 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 54.0 t -61.29 -18.36 18.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -64.93 -16.99 62.55 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.494 1.121 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.82 -21.4 66.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 0.764 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 111.034 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 50.0 m -85.87 -29.06 23.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.43 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 21.9 t70 -77.0 -26.56 54.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.333 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.2 m -74.89 -22.17 58.79 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.1 . . . . 0.0 109.999 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -73.06 -20.17 61.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.994 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.6 t -63.46 -21.77 29.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 0.0 109.336 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -59.9 -17.45 43.41 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.518 1.137 . . . . 0.0 111.019 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -85.03 7.78 20.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 0.77 . . . . 0.0 109.313 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 2.1 ttt . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 111.042 179.979 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 68.0 m -87.09 -29.01 22.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.415 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -81.9 -23.23 36.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.2 t -71.1 -15.94 62.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 109.972 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.04 -10.92 59.93 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 110.994 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 86.6 t -66.76 -22.55 29.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 0.0 109.322 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -73.11 -14.79 78.78 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.513 1.133 . . . . 0.0 111.009 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.36 -15.8 63.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 0.752 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.7 tmm? . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.974 -179.949 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 99.9 m -70.02 -29.16 66.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -84.4 -19.22 33.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.273 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 m -69.72 -7.49 39.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 110.0 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -55.34 -17.7 5.25 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.117 . . . . 0.0 111.005 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 9.6 m -57.73 -22.77 18.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -60.12 -17.82 46.32 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.509 1.13 . . . . 0.0 110.927 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -84.87 -22.67 29.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.535 0.785 . . . . 0.0 109.318 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 2.5 mtt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.446 1.091 . . . . 0.0 111.006 179.956 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.4 tttt . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 2.7 m -77.07 -31.72 56.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.422 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -81.09 -20.42 41.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.11 . . . . 0.0 109.308 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.03 -22.0 61.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.967 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -72.36 -20.53 61.45 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.971 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 83.2 t -61.5 -21.67 25.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -63.78 -17.2 60.21 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.473 1.108 . . . . 0.0 110.98 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.98 -22.51 65.92 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 0.763 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 111.035 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 5.4 mtpt . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.6 m -81.73 -28.85 33.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 110.388 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -65.05 -34.44 78.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.32 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 85.2 p -68.06 -32.98 73.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 110.033 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -59.0 -21.39 58.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.997 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 59.9 t -74.93 -22.75 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.65 -16.98 72.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.511 1.132 . . . . 0.0 110.971 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.603 HD23 ' O ' ' A' ' 9' ' ' LEU . 2.1 tt -69.65 -22.81 63.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 0.758 . . . . 0.0 109.338 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.087 . . . . 0.0 110.98 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.6 m -89.86 -29.01 18.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.394 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 23.6 t0 -84.72 -18.2 35.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.424 1.077 . . . . 0.0 109.341 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -74.63 -4.39 36.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.983 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -70.32 -5.19 26.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 110.963 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 10.4 m -60.37 -22.86 26.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.282 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -71.6 -17.8 76.74 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.489 1.118 . . . . 0.0 110.949 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -81.34 -16.03 53.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 0.767 . . . . 0.0 109.317 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.996 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 2' ' ' LYS . . . . . 0.4 ' HG2' ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 3' ' ' THR . . . . . 0.4 ' N ' ' HG2' ' A' ' 2' ' ' LYS . 76.2 m -71.66 -28.98 64.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.385 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 4' ' ' ASP . . . . . 0.663 ' O ' HG23 ' A' ' 7' ' ' VAL . 26.6 t0 -84.63 -20.75 30.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.85 -17.6 64.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.949 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.0 m-85 -65.75 -15.82 63.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 110.994 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' VAL . . . . . 0.663 HG23 ' O ' ' A' ' 4' ' ' ASP . 47.1 t -63.87 -22.32 30.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.333 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.03 -13.62 59.96 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.502 1.126 . . . . 0.0 111.007 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.97 -21.9 54.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.752 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.1 tmt? . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.978 -179.977 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 61.6 m -70.73 -29.02 65.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.108 . . . . 0.0 110.393 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 16.7 m-20 -76.77 -26.99 55.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.1 t -73.22 -20.26 60.9 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 110.014 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' PHE . . . . . 0.479 ' HA ' HD13 ' A' ' 9' ' ' LEU . 0.4 OUTLIER -75.1 -18.92 60.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 110.982 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 49.0 t -67.99 -22.54 27.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.289 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -68.43 -17.58 70.71 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.489 1.118 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' LEU . . . . . 0.479 HD13 ' HA ' ' A' ' 6' ' ' PHE . 8.3 mp -76.16 -21.86 56.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 0.77 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 111.007 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 2.2 m-70 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.634 -0.506 . . . . 0.0 109.634 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.2 tmtt? -70.29 -22.0 62.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.292 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.1 m -70.78 -29.05 65.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.384 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -83.42 -19.61 35.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.8 m -69.11 -9.28 51.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 0.0 109.991 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.509 ' HA ' HD12 ' A' ' 9' ' ' LEU . 6.2 p90 -58.03 -20.33 38.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.983 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.403 HG23 ' CE1' ' A' ' 6' ' ' PHE . 82.2 t -60.56 -21.56 23.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -70.21 -17.63 74.22 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.517 1.136 . . . . 0.0 110.978 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.509 HD12 ' HA ' ' A' ' 6' ' ' PHE . 1.4 mt -75.56 -20.45 58.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 0.782 . . . . 0.0 109.302 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 4.4 mtt . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 111.011 -179.983 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 88.0 m-70 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.628 -0.508 . . . . 0.0 109.628 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -82.28 -19.06 40.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.135 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 57.7 m -78.14 -29.04 48.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.369 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -82.57 -18.78 40.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 109.293 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.42 -9.31 56.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.036 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.598 ' CE1' HG23 ' A' ' 7' ' ' VAL . 3.2 p90 -61.78 -20.57 63.72 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 0.0 110.986 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.598 HG23 ' CE1' ' A' ' 6' ' ' PHE . 58.6 t -65.55 -20.27 27.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.41 -15.14 63.23 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.51 1.131 . . . . 0.0 110.971 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.42 -22.27 62.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 0.775 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 38.9 mtp . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.099 . . . . 0.0 111.014 -179.998 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 34.7 m-70 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.622 -0.511 . . . . 0.0 109.622 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.2 tttt -70.99 -21.99 62.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.335 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 57.4 m -71.66 -29.03 64.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 0.0 110.427 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 36.2 t70 -84.58 -21.87 30.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -70.45 -18.79 63.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.991 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -58.32 -20.99 47.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 111.001 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 71.0 t -60.83 -22.26 26.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 109.343 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -56.62 -17.19 19.3 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 110.995 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.47 -22.71 62.65 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 0.789 . . . . 0.0 109.275 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.447 1.092 . . . . 0.0 110.963 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 40.3 m170 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.609 -0.515 . . . . 0.0 109.609 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -71.2 -22.63 61.99 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 57.9 m -73.73 -28.96 61.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 110.347 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -84.67 -19.08 33.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t -67.45 -16.67 64.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 109.982 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -60.44 -19.23 55.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 111.002 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 74.5 t -66.52 -20.81 27.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.35 -17.03 63.56 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.511 1.132 . . . . 0.0 111.023 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -79.77 -19.33 48.93 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 0.766 . . . . 0.0 109.324 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 110.965 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 91.8 m-70 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.608 -0.515 . . . . 0.0 109.608 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.8 tttt -72.1 -23.03 61.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 99.5 m -70.18 -29.21 66.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 110.394 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -77.9 -25.85 48.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.34 -21.81 59.53 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.487 1.117 . . . . 0.0 110.0 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -70.78 -21.03 62.54 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.512 1.132 . . . . 0.0 111.008 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -55.95 -22.39 13.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -57.43 -16.25 20.48 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.498 1.124 . . . . 0.0 110.982 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.6 tp -67.04 -22.85 65.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 0.79 . . . . 0.0 109.348 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 111.025 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.627 -0.509 . . . . 0.0 109.627 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.62 -15.75 61.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 61.5 m -72.61 -29.03 63.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 110.421 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 21.1 t0 -83.48 -21.85 32.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -4.26 37.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.433 1.083 . . . . 0.0 109.996 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.433 ' CE1' HG13 ' A' ' 7' ' ' VAL . 6.7 p90 -57.04 -19.8 20.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 111.033 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.433 HG13 ' CE1' ' A' ' 6' ' ' PHE . 15.0 m -59.97 -24.05 28.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.53 -17.86 73.14 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.48 1.113 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 43.9 mt -70.91 -21.25 62.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.561 0.801 . . . . 0.0 109.349 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 14.8 ttt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 111.019 179.954 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 4.5 t60 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.628 -0.508 . . . . 0.0 109.628 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.65 9.08 19.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 0.0 109.283 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 52.6 m -75.07 -28.97 60.57 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.532 1.145 . . . . 0.0 110.396 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.41 ' O ' HG23 ' A' ' 7' ' ' VAL . 52.9 m-20 -78.74 -23.13 45.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.3 t -65.54 -17.56 64.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 109.996 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.2 m-85 -58.65 -20.44 48.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 110.998 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.41 HG23 ' O ' ' A' ' 4' ' ' ASP . 94.6 t -60.08 -19.27 17.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.288 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -61.52 -14.59 42.98 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.483 1.114 . . . . 0.0 110.984 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -70.57 -21.52 62.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 0.791 . . . . 0.0 109.297 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 110.961 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 30.0 m80 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.618 -0.512 . . . . 0.0 109.618 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.424 ' HD3' ' CB ' ' A' ' 5' ' ' SER . 0.4 OUTLIER -86.21 8.67 20.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.297 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 96.9 m -81.15 -29.09 34.82 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.124 . . . . 0.0 110.4 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 22.9 m-20 -80.62 -24.05 39.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' SER . . . . . 0.424 ' CB ' ' HD3' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -70.43 -21.58 62.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.952 -179.974 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -69.47 -18.63 63.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 110.96 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.422 ' O ' ' CG ' ' A' ' 10' ' ' MET . 68.3 t -64.47 -22.38 31.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.444 1.09 . . . . 0.0 109.301 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -62.02 -17.35 55.09 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.475 1.109 . . . . 0.0 110.979 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.5 HD22 ' HA ' ' A' ' 9' ' ' LEU . 0.3 OUTLIER -68.62 -21.28 64.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 0.792 . . . . 0.0 109.288 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 10' ' ' MET . . . . . 0.422 ' CG ' ' O ' ' A' ' 7' ' ' VAL . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 26.6 m80 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.615 -0.513 . . . . 0.0 109.615 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.8 tttt -85.32 -16.92 38.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 109.335 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 59.5 m -72.54 -29.02 63.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.455 179.916 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -84.81 -18.05 36.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.73 -14.65 62.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.968 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -72.86 -12.53 61.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 111.0 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.1 t -63.6 -19.94 25.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.242 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.95 -16.81 72.96 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.501 1.125 . . . . 0.0 110.973 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -85.08 7.87 20.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 27.7 ttt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 0.0 111.009 -179.995 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.607 -0.516 . . . . 0.0 109.607 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -70.76 -22.87 62.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.143 . . . . 0.0 109.326 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 73.0 m -70.69 -29.04 65.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 110.366 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -78.78 -22.73 45.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.8 t -73.59 -21.97 60.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.988 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.04 -19.9 59.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.993 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 77.3 t -63.28 -21.94 29.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -57.9 -17.27 28.28 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.462 1.101 . . . . 0.0 110.968 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -66.6 -20.93 66.12 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 0.776 . . . . 0.0 109.267 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 110.988 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 1.7 m80 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.63 -0.507 . . . . 0.0 109.63 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.05 -21.56 62.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.42 1.075 . . . . 0.0 109.3 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.6 m -71.34 -29.02 64.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.403 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -70.18 -29.36 66.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.9 t -66.95 -21.47 65.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 110.007 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.09 -18.89 60.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 110.991 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 89.6 t -60.74 -21.9 24.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.553 1.158 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -59.34 -15.49 31.32 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.535 1.147 . . . . 0.0 111.011 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.975 HD23 ' O ' ' A' ' 9' ' ' LEU . 6.8 tt -65.6 -18.44 65.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 0.746 . . . . 0.0 109.282 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 111.039 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 7.2 m80 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.611 -0.514 . . . . 0.0 109.611 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.53 -18.37 62.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 86.7 m -73.38 -29.01 62.34 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.515 1.134 . . . . 0.0 110.424 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 11.8 t70 -68.55 -31.17 70.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.089 . . . . 0.0 109.272 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.05 -19.42 60.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.973 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -20.97 59.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 111.056 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 54.0 t -61.29 -18.36 18.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -64.93 -16.99 62.55 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.494 1.121 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.82 -21.4 66.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 0.764 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 111.034 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.626 -0.509 . . . . 0.0 109.626 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.85 8.81 18.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.337 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 50.0 m -85.87 -29.06 23.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.43 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 21.9 t70 -77.0 -26.56 54.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.333 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.2 m -74.89 -22.17 58.79 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.1 . . . . 0.0 109.999 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -73.06 -20.17 61.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.994 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.6 t -63.46 -21.77 29.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 0.0 109.336 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -59.9 -17.45 43.41 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.518 1.137 . . . . 0.0 111.019 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -85.03 7.78 20.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 0.77 . . . . 0.0 109.313 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 2.1 ttt . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 111.042 179.979 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.605 -0.517 . . . . 0.0 109.605 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -86.35 9.15 18.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 68.0 m -87.09 -29.01 22.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.415 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -81.9 -23.23 36.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.2 t -71.1 -15.94 62.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 109.972 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.04 -10.92 59.93 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 110.994 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 86.6 t -66.76 -22.55 29.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 0.0 109.322 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -73.11 -14.79 78.78 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.513 1.133 . . . . 0.0 111.009 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.36 -15.8 63.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 0.752 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.7 tmm? . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.974 -179.949 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.64 -0.504 . . . . 0.0 109.64 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.09 -21.28 63.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 109.283 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 99.9 m -70.02 -29.16 66.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -84.4 -19.22 33.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.273 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 m -69.72 -7.49 39.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 110.0 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -55.34 -17.7 5.25 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.117 . . . . 0.0 111.005 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 9.6 m -57.73 -22.77 18.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -60.12 -17.82 46.32 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.509 1.13 . . . . 0.0 110.927 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -84.87 -22.67 29.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.535 0.785 . . . . 0.0 109.318 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 2.5 mtt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.446 1.091 . . . . 0.0 111.006 179.956 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' HIS . . . . . 0.516 ' CE1' ' CB ' ' A' ' 3' ' ' THR . 49.9 p-80 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.619 -0.511 . . . . 0.0 109.619 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.427 ' H ' ' CD2' ' A' ' 1' ' ' HIS . 1.4 tttt -69.71 -8.39 47.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' THR . . . . . 0.516 ' CB ' ' CE1' ' A' ' 1' ' ' HIS . 2.7 m -77.07 -31.72 56.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.422 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -81.09 -20.42 41.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.11 . . . . 0.0 109.308 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.03 -22.0 61.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.967 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -72.36 -20.53 61.45 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.971 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 83.2 t -61.5 -21.67 25.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -63.78 -17.2 60.21 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.473 1.108 . . . . 0.0 110.98 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.98 -22.51 65.92 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 0.763 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 111.035 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 16.5 m80 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.625 -0.509 . . . . 0.0 109.625 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 5.4 mtpt -86.31 8.46 21.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.6 m -81.73 -28.85 33.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 110.388 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -65.05 -34.44 78.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.32 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 85.2 p -68.06 -32.98 73.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 110.033 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -59.0 -21.39 58.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.997 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 59.9 t -74.93 -22.75 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.65 -16.98 72.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.511 1.132 . . . . 0.0 110.971 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.603 HD23 ' O ' ' A' ' 9' ' ' LEU . 2.1 tt -69.65 -22.81 63.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 0.758 . . . . 0.0 109.338 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.087 . . . . 0.0 110.98 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.608 -0.516 . . . . 0.0 109.608 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.17 9.11 18.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.334 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.6 m -89.86 -29.01 18.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.394 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 23.6 t0 -84.72 -18.2 35.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.424 1.077 . . . . 0.0 109.341 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -74.63 -4.39 36.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.983 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -70.32 -5.19 26.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 110.963 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 10.4 m -60.37 -22.86 26.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.282 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -71.6 -17.8 76.74 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.489 1.118 . . . . 0.0 110.949 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -81.34 -16.03 53.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 0.767 . . . . 0.0 109.317 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.996 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.617 -0.512 . . . . 0.0 109.617 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' LYS . . . . . 0.4 ' HG2' ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -89.93 -27.74 19.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 -179.981 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 3' ' ' THR . . . . . 0.4 ' N ' ' HG2' ' A' ' 2' ' ' LYS . 76.2 m -71.66 -28.98 64.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.385 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ASP . . . . . 0.663 ' O ' HG23 ' A' ' 7' ' ' VAL . 26.6 t0 -84.63 -20.75 30.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.85 -17.6 64.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.949 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.0 m-85 -65.75 -15.82 63.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 110.994 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' VAL . . . . . 0.663 HG23 ' O ' ' A' ' 4' ' ' ASP . 47.1 t -63.87 -22.32 30.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.333 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.03 -13.62 59.96 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.502 1.126 . . . . 0.0 111.007 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.97 -21.9 54.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.752 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.1 tmt? . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.978 -179.977 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.597 -0.52 . . . . 0.0 109.597 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.92 -28.69 25.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 61.6 m -70.73 -29.02 65.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.108 . . . . 0.0 110.393 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 16.7 m-20 -76.77 -26.99 55.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.1 t -73.22 -20.26 60.9 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 110.014 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' PHE . . . . . 0.479 ' HA ' HD13 ' A' ' 9' ' ' LEU . 0.4 OUTLIER -75.1 -18.92 60.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 110.982 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 49.0 t -67.99 -22.54 27.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.289 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -68.43 -17.58 70.71 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.489 1.118 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' LEU . . . . . 0.479 HD13 ' HA ' ' A' ' 6' ' ' PHE . 8.3 mp -76.16 -21.86 56.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 0.77 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 111.007 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.2 tmtt? . . . . . 0 N--CA 1.453 -0.275 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.1 m -70.78 -29.05 65.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.384 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -83.42 -19.61 35.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.8 m -69.11 -9.28 51.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 0.0 109.991 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.509 ' HA ' HD12 ' A' ' 9' ' ' LEU . 6.2 p90 -58.03 -20.33 38.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.983 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.403 HG23 ' CE1' ' A' ' 6' ' ' PHE . 82.2 t -60.56 -21.56 23.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -70.21 -17.63 74.22 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.517 1.136 . . . . 0.0 110.978 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.509 HD12 ' HA ' ' A' ' 6' ' ' PHE . 1.4 mt -75.56 -20.45 58.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 0.782 . . . . 0.0 109.302 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 4.4 mtt . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 111.011 -179.983 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.296 -0.631 . . . . 0.0 109.296 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 57.7 m -78.14 -29.04 48.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.369 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -82.57 -18.78 40.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 109.293 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.42 -9.31 56.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.036 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.598 ' CE1' HG23 ' A' ' 7' ' ' VAL . 3.2 p90 -61.78 -20.57 63.72 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 0.0 110.986 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.598 HG23 ' CE1' ' A' ' 6' ' ' PHE . 58.6 t -65.55 -20.27 27.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.41 -15.14 63.23 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.51 1.131 . . . . 0.0 110.971 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.42 -22.27 62.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 0.775 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 38.9 mtp . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.099 . . . . 0.0 111.014 -179.998 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.2 tttt . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 57.4 m -71.66 -29.03 64.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 0.0 110.427 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 36.2 t70 -84.58 -21.87 30.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -70.45 -18.79 63.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.991 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -58.32 -20.99 47.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 111.001 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 71.0 t -60.83 -22.26 26.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 109.343 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -56.62 -17.19 19.3 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 110.995 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.47 -22.71 62.65 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 0.789 . . . . 0.0 109.275 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.447 1.092 . . . . 0.0 110.963 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 57.9 m -73.73 -28.96 61.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 110.347 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -84.67 -19.08 33.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t -67.45 -16.67 64.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 109.982 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -60.44 -19.23 55.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 111.002 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 74.5 t -66.52 -20.81 27.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.35 -17.03 63.56 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.511 1.132 . . . . 0.0 111.023 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -79.77 -19.33 48.93 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 0.766 . . . . 0.0 109.324 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 110.965 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.8 tttt . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 99.5 m -70.18 -29.21 66.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 110.394 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -77.9 -25.85 48.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.34 -21.81 59.53 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.487 1.117 . . . . 0.0 110.0 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -70.78 -21.03 62.54 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.512 1.132 . . . . 0.0 111.008 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -55.95 -22.39 13.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -57.43 -16.25 20.48 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.498 1.124 . . . . 0.0 110.982 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.6 tp -67.04 -22.85 65.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 0.79 . . . . 0.0 109.348 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 111.025 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 61.5 m -72.61 -29.03 63.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 110.421 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 21.1 t0 -83.48 -21.85 32.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -4.26 37.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.433 1.083 . . . . 0.0 109.996 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.433 ' CE1' HG13 ' A' ' 7' ' ' VAL . 6.7 p90 -57.04 -19.8 20.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 111.033 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.433 HG13 ' CE1' ' A' ' 6' ' ' PHE . 15.0 m -59.97 -24.05 28.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.53 -17.86 73.14 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.48 1.113 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 43.9 mt -70.91 -21.25 62.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.561 0.801 . . . . 0.0 109.349 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 14.8 ttt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 111.019 179.954 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.242 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 52.6 m -75.07 -28.97 60.57 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.532 1.145 . . . . 0.0 110.396 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 0.41 ' O ' HG23 ' A' ' 7' ' ' VAL . 52.9 m-20 -78.74 -23.13 45.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.3 t -65.54 -17.56 64.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 109.996 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.2 m-85 -58.65 -20.44 48.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 110.998 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.41 HG23 ' O ' ' A' ' 4' ' ' ASP . 94.6 t -60.08 -19.27 17.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.288 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -61.52 -14.59 42.98 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.483 1.114 . . . . 0.0 110.984 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -70.57 -21.52 62.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 0.791 . . . . 0.0 109.297 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 110.961 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.424 ' HD3' ' CB ' ' A' ' 5' ' ' SER . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 96.9 m -81.15 -29.09 34.82 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.124 . . . . 0.0 110.4 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 22.9 m-20 -80.62 -24.05 39.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . 0.424 ' CB ' ' HD3' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -70.43 -21.58 62.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.952 -179.974 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -69.47 -18.63 63.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 110.96 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.422 ' O ' ' CG ' ' A' ' 10' ' ' MET . 68.3 t -64.47 -22.38 31.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.444 1.09 . . . . 0.0 109.301 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -62.02 -17.35 55.09 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.475 1.109 . . . . 0.0 110.979 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.5 HD22 ' HA ' ' A' ' 9' ' ' LEU . 0.3 OUTLIER -68.62 -21.28 64.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 0.792 . . . . 0.0 109.288 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . 0.422 ' CG ' ' O ' ' A' ' 7' ' ' VAL . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.8 tttt . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 59.5 m -72.54 -29.02 63.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.455 179.916 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -84.81 -18.05 36.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.73 -14.65 62.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.968 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -72.86 -12.53 61.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 111.0 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.1 t -63.6 -19.94 25.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.242 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.95 -16.81 72.96 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.501 1.125 . . . . 0.0 110.973 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -85.08 7.87 20.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 27.7 ttt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 0.0 111.009 -179.995 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.326 -0.62 . . . . 0.0 109.326 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 73.0 m -70.69 -29.04 65.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 110.366 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -78.78 -22.73 45.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.8 t -73.59 -21.97 60.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.988 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.04 -19.9 59.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.993 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 77.3 t -63.28 -21.94 29.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -57.9 -17.27 28.28 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.462 1.101 . . . . 0.0 110.968 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -66.6 -20.93 66.12 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 0.776 . . . . 0.0 109.267 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 110.988 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.3 -0.63 . . . . 0.0 109.3 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.6 m -71.34 -29.02 64.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.403 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -70.18 -29.36 66.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.9 t -66.95 -21.47 65.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 110.007 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.09 -18.89 60.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 110.991 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 89.6 t -60.74 -21.9 24.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.553 1.158 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -59.34 -15.49 31.32 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.535 1.147 . . . . 0.0 111.011 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.975 ' O ' HD23 ' A' ' 9' ' ' LEU . 6.8 tt -65.6 -18.44 65.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 0.746 . . . . 0.0 109.282 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 111.039 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 109.281 -0.637 . . . . 0.0 109.281 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 86.7 m -73.38 -29.01 62.34 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.515 1.134 . . . . 0.0 110.424 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 11.8 t70 -68.55 -31.17 70.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.089 . . . . 0.0 109.272 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.05 -19.42 60.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.973 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -20.97 59.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 111.056 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 54.0 t -61.29 -18.36 18.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -64.93 -16.99 62.55 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.494 1.121 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.82 -21.4 66.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 0.764 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 111.034 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 50.0 m -85.87 -29.06 23.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.43 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 21.9 t70 -77.0 -26.56 54.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.333 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.2 m -74.89 -22.17 58.79 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.1 . . . . 0.0 109.999 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -73.06 -20.17 61.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.994 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.6 t -63.46 -21.77 29.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 0.0 109.336 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -59.9 -17.45 43.41 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.518 1.137 . . . . 0.0 111.019 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -85.03 7.78 20.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 0.77 . . . . 0.0 109.313 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 2.1 ttt . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 111.042 179.979 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.286 -0.635 . . . . 0.0 109.286 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 68.0 m -87.09 -29.01 22.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.415 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -81.9 -23.23 36.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.2 t -71.1 -15.94 62.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 109.972 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.04 -10.92 59.93 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 110.994 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 86.6 t -66.76 -22.55 29.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 0.0 109.322 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -73.11 -14.79 78.78 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.513 1.133 . . . . 0.0 111.009 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.36 -15.8 63.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 0.752 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.7 tmm? . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.974 -179.949 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 109.283 -0.636 . . . . 0.0 109.283 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 99.9 m -70.02 -29.16 66.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -84.4 -19.22 33.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.273 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 m -69.72 -7.49 39.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 110.0 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -55.34 -17.7 5.25 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.117 . . . . 0.0 111.005 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 9.6 m -57.73 -22.77 18.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -60.12 -17.82 46.32 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.509 1.13 . . . . 0.0 110.927 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -84.87 -22.67 29.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.535 0.785 . . . . 0.0 109.318 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 2.5 mtt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.446 1.091 . . . . 0.0 111.006 179.956 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 1.4 tttt . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 2.7 m -77.07 -31.72 56.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.422 -179.971 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -81.09 -20.42 41.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.11 . . . . 0.0 109.308 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.03 -22.0 61.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.967 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -72.36 -20.53 61.45 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.971 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 83.2 t -61.5 -21.67 25.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -63.78 -17.2 60.21 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.473 1.108 . . . . 0.0 110.98 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.98 -22.51 65.92 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 0.763 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 111.035 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 5.4 mtpt . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.312 -0.625 . . . . 0.0 109.312 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.6 m -81.73 -28.85 33.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 110.388 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -65.05 -34.44 78.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.32 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 85.2 p -68.06 -32.98 73.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 110.033 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -59.0 -21.39 58.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.997 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 59.9 t -74.93 -22.75 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.65 -16.98 72.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.511 1.132 . . . . 0.0 110.971 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.603 ' O ' HD23 ' A' ' 9' ' ' LEU . 2.1 tt -69.65 -22.81 63.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 0.758 . . . . 0.0 109.338 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.087 . . . . 0.0 110.98 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.334 -0.617 . . . . 0.0 109.334 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.6 m -89.86 -29.01 18.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.394 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 23.6 t0 -84.72 -18.2 35.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.424 1.077 . . . . 0.0 109.341 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -74.63 -4.39 36.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.983 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -70.32 -5.19 26.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 110.963 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 10.4 m -60.37 -22.86 26.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.282 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -71.6 -17.8 76.74 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.489 1.118 . . . . 0.0 110.949 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -81.34 -16.03 53.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 0.767 . . . . 0.0 109.317 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.996 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . 0.4 ' HG2' ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.293 -0.632 . . . . 0.0 109.293 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . 0.4 ' N ' ' HG2' ' A' ' 2' ' ' LYS . 76.2 m -71.66 -28.98 64.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.385 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . 0.663 ' O ' HG23 ' A' ' 7' ' ' VAL . 26.6 t0 -84.63 -20.75 30.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.85 -17.6 64.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.949 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.0 m-85 -65.75 -15.82 63.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 110.994 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . 0.663 HG23 ' O ' ' A' ' 4' ' ' ASP . 47.1 t -63.87 -22.32 30.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.333 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.03 -13.62 59.96 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.502 1.126 . . . . 0.0 111.007 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.97 -21.9 54.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.752 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.1 tmt? . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.978 -179.977 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.322 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 61.6 m -70.73 -29.02 65.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.108 . . . . 0.0 110.393 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 16.7 m-20 -76.77 -26.99 55.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.1 t -73.22 -20.26 60.9 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 110.014 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' PHE . . . . . 0.479 ' HA ' HD13 ' A' ' 9' ' ' LEU . 0.4 OUTLIER -75.1 -18.92 60.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 110.982 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 49.0 t -67.99 -22.54 27.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.289 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -68.43 -17.58 70.71 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.489 1.118 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' LEU . . . . . 0.479 HD13 ' HA ' ' A' ' 6' ' ' PHE . 8.3 mp -76.16 -21.86 56.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 0.77 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 111.007 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 14.7 m170 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.634 -0.506 . . . . 0.0 109.634 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 2.2 tmtt? -70.29 -22.0 62.89 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.501 1.126 . . . . 0.0 109.292 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.1 m -70.78 -29.05 65.15 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.523 1.139 . . . . 0.0 110.384 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 -83.42 -19.61 35.66 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.523 1.139 . . . . 0.0 109.323 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.8 m -69.11 -9.28 51.92 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.523 1.14 . . . . 0.0 109.991 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.509 ' HA ' HD12 ' A' ' 9' ' ' LEU . 6.2 p90 -58.03 -20.33 38.12 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.524 1.14 . . . . 0.0 110.983 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.403 HG23 ' CE1' ' A' ' 6' ' ' PHE . 82.2 t -60.56 -21.56 23.62 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.472 1.108 . . . . 0.0 109.334 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -70.21 -17.63 74.22 Favored Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.517 1.136 . . . . 0.0 110.978 -179.947 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.509 HD12 ' HA ' ' A' ' 6' ' ' PHE . 1.4 mt -75.56 -20.45 58.64 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 0.782 . . . . 0.0 109.302 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 4.4 mtt . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.552 1.158 . . . . 0.0 111.011 -179.983 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 88.0 m-70 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.628 -0.508 . . . . 0.0 109.628 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -82.28 -19.06 40.27 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.517 1.135 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 57.7 m -78.14 -29.04 48.56 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.55 1.156 . . . . 0.0 110.369 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.1 m-20 -82.57 -18.78 40.14 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.464 1.103 . . . . 0.0 109.293 -179.974 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -70.42 -9.31 56.04 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.541 1.151 . . . . 0.0 110.036 179.965 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.598 ' CE1' HG23 ' A' ' 7' ' ' VAL . 3.2 p90 -61.78 -20.57 63.72 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.517 1.135 . . . . 0.0 110.986 -179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.598 HG23 ' CE1' ' A' ' 6' ' ' PHE . 58.6 t -65.55 -20.27 27.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.535 1.147 . . . . 0.0 109.294 179.999 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.41 -15.14 63.23 Favored Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.51 1.131 . . . . 0.0 110.971 -179.971 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -70.42 -22.27 62.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.517 0.775 . . . . 0.0 109.3 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 38.9 mtp . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.459 1.099 . . . . 0.0 111.014 -179.998 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 34.7 m-70 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.622 -0.511 . . . . 0.0 109.622 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 11.2 tttt -70.99 -21.99 62.23 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.482 1.114 . . . . 0.0 109.335 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 57.4 m -71.66 -29.03 64.16 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.546 1.154 . . . . 0.0 110.427 179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 36.2 t70 -84.58 -21.87 30.25 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 109.303 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -70.45 -18.79 63.0 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.494 1.121 . . . . 0.0 109.991 -179.968 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.3 m-85 -58.32 -20.99 47.55 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.468 1.105 . . . . 0.0 111.001 -179.976 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 71.0 t -60.83 -22.26 26.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.528 1.142 . . . . 0.0 109.343 179.986 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -56.62 -17.19 19.3 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.5 1.125 . . . . 0.0 110.995 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -70.47 -22.71 62.65 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.54 0.789 . . . . 0.0 109.275 -179.953 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.447 1.092 . . . . 0.0 110.963 -179.976 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 40.3 m170 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.609 -0.515 . . . . 0.0 109.609 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -71.2 -22.63 61.99 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.514 1.134 . . . . 0.0 109.31 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 57.9 m -73.73 -28.96 61.97 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.54 1.15 . . . . 0.0 110.347 -179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 25.3 t0 -84.67 -19.08 33.43 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.512 1.132 . . . . 0.0 109.296 -179.993 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.4 t -67.45 -16.67 64.35 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.477 1.11 . . . . 0.0 109.982 179.998 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.9 m-85 -60.44 -19.23 55.64 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.495 1.122 . . . . 0.0 111.002 179.959 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 74.5 t -66.52 -20.81 27.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 179.994 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -65.35 -17.03 63.56 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.511 1.132 . . . . 0.0 111.023 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -79.77 -19.33 48.93 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.502 0.766 . . . . 0.0 109.324 179.948 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.47 1.106 . . . . 0.0 110.965 -179.985 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 91.8 m-70 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.608 -0.515 . . . . 0.0 109.608 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 4.8 tttt -72.1 -23.03 61.27 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.465 1.103 . . . . 0.0 109.318 179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 99.5 m -70.18 -29.21 66.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.459 1.099 . . . . 0.0 110.394 179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -77.9 -25.85 48.73 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.488 1.117 . . . . 0.0 109.276 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -74.34 -21.81 59.53 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.487 1.117 . . . . 0.0 110.0 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.5 m-85 -70.78 -21.03 62.54 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.512 1.132 . . . . 0.0 111.008 -179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 0.6 OUTLIER -55.95 -22.39 13.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.481 1.113 . . . . 0.0 109.304 179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -57.43 -16.25 20.48 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.498 1.124 . . . . 0.0 110.982 179.99 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 1.6 tp -67.04 -22.85 65.85 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.542 0.79 . . . . 0.0 109.348 179.994 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.541 1.151 . . . . 0.0 111.025 179.969 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . 0.459 ' N ' ' CD2' ' A' ' 1' ' ' HIS . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.627 -0.509 . . . . 0.0 109.627 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.62 -15.75 61.73 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 61.5 m -72.61 -29.03 63.14 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 110.421 179.992 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 21.1 t0 -83.48 -21.85 32.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.536 1.147 . . . . 0.0 109.298 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -4.26 37.23 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.433 1.083 . . . . 0.0 109.996 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.433 ' CE1' HG13 ' A' ' 7' ' ' VAL . 6.7 p90 -57.04 -19.8 20.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.526 1.141 . . . . 0.0 111.033 179.996 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.433 HG13 ' CE1' ' A' ' 6' ' ' PHE . 15.0 m -59.97 -24.05 28.7 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.517 1.136 . . . . 0.0 109.311 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.53 -17.86 73.14 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.48 1.113 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 43.9 mt -70.91 -21.25 62.4 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.561 0.801 . . . . 0.0 109.349 179.995 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 14.8 ttt . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 111.019 179.954 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 4.5 t60 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.628 -0.508 . . . . 0.0 109.628 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.65 9.08 19.76 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.533 1.146 . . . . 0.0 109.283 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 52.6 m -75.07 -28.97 60.57 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.532 1.145 . . . . 0.0 110.396 -179.968 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.41 ' O ' HG23 ' A' ' 7' ' ' VAL . 52.9 m-20 -78.74 -23.13 45.59 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.508 1.13 . . . . 0.0 109.27 -179.967 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.3 t -65.54 -17.56 64.66 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.542 1.151 . . . . 0.0 109.996 179.989 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 8.2 m-85 -58.65 -20.44 48.0 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.519 1.137 . . . . 0.0 110.998 179.992 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.41 HG23 ' O ' ' A' ' 4' ' ' ASP . 94.6 t -60.08 -19.27 17.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.479 1.112 . . . . 0.0 109.288 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -61.52 -14.59 42.98 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.483 1.114 . . . . 0.0 110.984 179.982 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -70.57 -21.52 62.68 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.545 0.791 . . . . 0.0 109.297 -179.986 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.545 1.153 . . . . 0.0 110.961 -179.975 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 30.0 m80 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.618 -0.512 . . . . 0.0 109.618 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.424 ' HD3' ' CB ' ' A' ' 5' ' ' SER . 0.4 OUTLIER -86.21 8.67 20.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 109.297 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 96.9 m -81.15 -29.09 34.82 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.499 1.124 . . . . 0.0 110.4 -179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 22.9 m-20 -80.62 -24.05 39.33 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.468 1.105 . . . . 0.0 109.295 -179.989 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . 0.424 ' CB ' ' HD3' ' A' ' 2' ' ' LYS . 0.5 OUTLIER -70.43 -21.58 62.8 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.111 . . . . 0.0 109.952 -179.974 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.8 m-85 -69.47 -18.63 63.73 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.511 1.132 . . . . 0.0 110.96 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.422 ' O ' ' CG ' ' A' ' 10' ' ' MET . 68.3 t -64.47 -22.38 31.11 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.444 1.09 . . . . 0.0 109.301 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -62.02 -17.35 55.09 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.475 1.109 . . . . 0.0 110.979 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.5 HD22 ' HA ' ' A' ' 9' ' ' LEU . 0.3 OUTLIER -68.62 -21.28 64.49 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 0.792 . . . . 0.0 109.288 179.99 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . 0.422 ' CG ' ' O ' ' A' ' 7' ' ' VAL . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 110.964 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 23.6 m-70 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.615 -0.513 . . . . 0.0 109.615 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 17.8 tttt -85.32 -16.92 38.42 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.518 1.136 . . . . 0.0 109.335 -180.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 59.5 m -72.54 -29.02 63.21 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.532 1.145 . . . . 0.0 110.455 179.916 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -84.81 -18.05 36.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.492 1.12 . . . . 0.0 109.321 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -70.73 -14.65 62.52 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 0.0 109.968 -179.976 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 3.4 m-85 -72.86 -12.53 61.01 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.498 1.124 . . . . 0.0 111.0 179.999 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.1 t -63.6 -19.94 25.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.449 1.093 . . . . 0.0 109.242 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.95 -16.81 72.96 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.501 1.125 . . . . 0.0 110.973 -179.974 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -85.08 7.87 20.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.504 0.767 . . . . 0.0 109.277 -179.981 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 27.7 ttt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.512 1.133 . . . . 0.0 111.009 -179.995 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.607 -0.516 . . . . 0.0 109.607 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -70.76 -22.87 62.35 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.528 1.143 . . . . 0.0 109.326 179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 73.0 m -70.69 -29.04 65.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.487 1.117 . . . . 0.0 110.366 -179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 1.2 t70 -78.78 -22.73 45.94 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.466 1.104 . . . . 0.0 109.321 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.8 t -73.59 -21.97 60.18 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.455 1.097 . . . . 0.0 109.988 179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.04 -19.9 59.81 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.514 1.134 . . . . 0.0 110.993 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 77.3 t -63.28 -21.94 29.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 109.322 -179.987 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -57.9 -17.27 28.28 Favored Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.462 1.101 . . . . 0.0 110.968 -179.974 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.7 OUTLIER -66.6 -20.93 66.12 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.519 0.776 . . . . 0.0 109.267 -179.983 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.462 1.101 . . . . 0.0 110.988 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 1.7 m80 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.63 -0.507 . . . . 0.0 109.63 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -71.05 -21.56 62.24 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.42 1.075 . . . . 0.0 109.3 179.975 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 89.6 m -71.34 -29.02 64.49 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.493 1.121 . . . . 0.0 110.403 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -70.18 -29.36 66.22 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.49 1.119 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.9 t -66.95 -21.47 65.97 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.488 1.118 . . . . 0.0 110.007 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -75.09 -18.89 60.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.507 1.129 . . . . 0.0 110.991 179.948 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 89.6 t -60.74 -21.9 24.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.534 0 O-C-N 124.553 1.158 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -59.34 -15.49 31.32 Favored Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.535 1.147 . . . . 0.0 111.011 -179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.975 ' O ' HD23 ' A' ' 9' ' ' LEU . 6.8 tt -65.6 -18.44 65.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.467 0.746 . . . . 0.0 109.282 -179.987 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.46 1.1 . . . . 0.0 111.039 179.951 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 7.2 m80 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.611 -0.514 . . . . 0.0 109.611 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -71.53 -18.37 62.27 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 -179.956 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 86.7 m -73.38 -29.01 62.34 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.515 1.134 . . . . 0.0 110.424 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 11.8 t70 -68.55 -31.17 70.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.443 1.089 . . . . 0.0 109.272 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.2 OUTLIER -74.05 -19.42 60.62 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.546 1.154 . . . . 0.0 109.973 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -74.99 -20.97 59.43 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.144 . . . . 0.0 111.056 179.992 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 54.0 t -61.29 -18.36 18.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 109.293 -179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -64.93 -16.99 62.55 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.494 1.121 . . . . 0.0 111.012 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.82 -21.4 66.03 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.499 0.764 . . . . 0.0 109.322 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.514 1.134 . . . . 0.0 111.034 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.626 -0.509 . . . . 0.0 109.626 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -85.85 8.81 18.71 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.522 1.139 . . . . 0.0 109.337 179.99 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 50.0 m -85.87 -29.06 23.98 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.479 1.112 . . . . 0.0 110.43 179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 21.9 t70 -77.0 -26.56 54.01 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.485 1.115 . . . . 0.0 109.333 179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.2 m -74.89 -22.17 58.79 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.461 1.1 . . . . 0.0 109.999 179.989 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.1 m-85 -73.06 -20.17 61.03 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 110.994 179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 70.6 t -63.46 -21.77 29.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.523 1.139 . . . . 0.0 109.336 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -59.9 -17.45 43.41 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.518 1.137 . . . . 0.0 111.019 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -85.03 7.78 20.18 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.508 0.77 . . . . 0.0 109.313 179.985 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 2.1 ttt . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.51 1.131 . . . . 0.0 111.042 179.979 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.605 -0.517 . . . . 0.0 109.605 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER -86.35 9.15 18.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.134 . . . . 0.0 109.286 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 68.0 m -87.09 -29.01 22.19 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 0.0 110.415 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.7 OUTLIER -81.9 -23.23 36.39 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.49 1.119 . . . . 0.0 109.287 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.2 t -71.1 -15.94 62.54 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.439 1.087 . . . . 0.0 109.972 -179.955 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -75.04 -10.92 59.93 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.494 1.121 . . . . 0.0 110.994 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 86.6 t -66.76 -22.55 29.86 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.488 1.118 . . . . 0.0 109.322 -179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -73.11 -14.79 78.78 Favored Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.513 1.133 . . . . 0.0 111.009 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -66.36 -15.8 63.56 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.479 0.752 . . . . 0.0 109.32 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 3.7 tmm? . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.974 -179.949 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.64 -0.504 . . . . 0.0 109.64 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.09 -21.28 63.15 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.515 1.134 . . . . 0.0 109.283 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 99.9 m -70.02 -29.16 66.14 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.511 1.132 . . . . 0.0 110.388 -179.955 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -84.4 -19.22 33.89 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.541 1.151 . . . . 0.0 109.273 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 1.5 m -69.72 -7.49 39.79 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.525 1.14 . . . . 0.0 110.0 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 0.8 OUTLIER -55.34 -17.7 5.25 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.486 1.117 . . . . 0.0 111.005 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 9.6 m -57.73 -22.77 18.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.463 1.102 . . . . 0.0 109.338 179.986 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -60.12 -17.82 46.32 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.509 1.13 . . . . 0.0 110.927 -179.96 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -84.87 -22.67 29.3 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.535 0.785 . . . . 0.0 109.318 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 2.5 mtt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.446 1.091 . . . . 0.0 111.006 179.956 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . 0.516 ' CE1' ' CB ' ' A' ' 3' ' ' THR . 49.9 p-80 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.619 -0.511 . . . . 0.0 109.619 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.427 ' H ' ' CD2' ' A' ' 1' ' ' HIS . 1.4 tttt -69.71 -8.39 47.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 109.325 179.964 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 0.516 ' CB ' ' CE1' ' A' ' 1' ' ' HIS . 2.7 m -77.07 -31.72 56.27 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.485 1.116 . . . . 0.0 110.422 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 0.6 OUTLIER -81.09 -20.42 41.53 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.475 1.11 . . . . 0.0 109.308 179.97 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -72.03 -22.0 61.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.467 1.104 . . . . 0.0 109.967 -179.98 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.4 m-85 -72.36 -20.53 61.45 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 0.0 110.971 -179.961 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 83.2 t -61.5 -21.67 25.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 109.329 179.952 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -63.78 -17.2 60.21 Favored Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.473 1.108 . . . . 0.0 110.98 -179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.98 -22.51 65.92 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.497 0.763 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 0.0 111.035 179.973 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 16.5 m80 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.625 -0.509 . . . . 0.0 109.625 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 5.4 mtpt -86.31 8.46 21.34 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.13 . . . . 0.0 109.312 179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.6 m -81.73 -28.85 33.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.483 1.115 . . . . 0.0 110.388 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 3.0 t0 -65.05 -34.44 78.42 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 0.0 109.32 -179.997 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 85.2 p -68.06 -32.98 73.7 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 110.033 179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -59.0 -21.39 58.95 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 110.997 179.951 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 59.9 t -74.93 -22.75 17.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.53 1.144 . . . . 0.0 109.312 -179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -69.65 -16.98 72.51 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.511 1.132 . . . . 0.0 110.971 -179.988 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.603 ' O ' HD23 ' A' ' 9' ' ' LEU . 2.1 tt -69.65 -22.81 63.43 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 0.758 . . . . 0.0 109.338 179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.44 1.087 . . . . 0.0 110.98 179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.608 -0.516 . . . . 0.0 109.608 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -86.17 9.11 18.45 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 1.158 . . . . 0.0 109.334 179.967 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 58.6 m -89.86 -29.01 18.88 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.538 1.149 . . . . 0.0 110.394 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 23.6 t0 -84.72 -18.2 35.94 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.424 1.077 . . . . 0.0 109.341 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -74.63 -4.39 36.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.465 1.103 . . . . 0.0 109.983 179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 2.0 m-85 -70.32 -5.19 26.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 0.0 110.963 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 10.4 m -60.37 -22.86 26.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.47 1.106 . . . . 0.0 109.282 -179.966 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -71.6 -17.8 76.74 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.489 1.118 . . . . 0.0 110.949 -179.972 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -81.34 -16.03 53.58 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.504 0.767 . . . . 0.0 109.317 179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.531 1.144 . . . . 0.0 110.996 179.995 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.617 -0.512 . . . . 0.0 109.617 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . 0.4 ' HG2' ' N ' ' A' ' 3' ' ' THR . 0.0 OUTLIER -89.93 -27.74 19.64 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 -179.981 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . 0.4 ' N ' ' HG2' ' A' ' 2' ' ' LYS . 76.2 m -71.66 -28.98 64.12 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 0.0 110.385 179.989 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . 0.663 ' O ' HG23 ' A' ' 7' ' ' VAL . 26.6 t0 -84.63 -20.75 30.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.531 1.144 . . . . 0.0 109.324 179.988 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -66.85 -17.6 64.97 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.518 1.136 . . . . 0.0 109.949 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . . . . . . . . . 5.0 m-85 -65.75 -15.82 63.19 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.536 1.148 . . . . 0.0 110.994 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . 0.663 HG23 ' O ' ' A' ' 4' ' ' ASP . 47.1 t -63.87 -22.32 30.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.517 1.136 . . . . 0.0 109.333 -179.985 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -66.03 -13.62 59.96 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.502 1.126 . . . . 0.0 111.007 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -76.97 -21.9 54.04 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 0.752 . . . . 0.0 109.301 -179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 1.1 tmt? . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 110.978 -179.977 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.597 -0.52 . . . . 0.0 109.597 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -84.92 -28.69 25.74 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.473 1.108 . . . . 0.0 109.337 179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' THR . . . . . . . . . . . . . 61.6 m -70.73 -29.02 65.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.474 1.108 . . . . 0.0 110.393 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ASP . . . . . . . . . . . . . 16.7 m-20 -76.77 -26.99 55.13 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 109.315 179.993 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' SER . . . . . . . . . . . . . 3.1 t -73.22 -20.26 60.9 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.448 1.092 . . . . 0.0 110.014 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' PHE . . . . . 0.479 ' HA ' HD13 ' A' ' 9' ' ' LEU . 0.4 OUTLIER -75.1 -18.92 60.16 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.538 1.149 . . . . 0.0 110.982 -179.974 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' VAL . . . . . . . . . . . . . 49.0 t -67.99 -22.54 27.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.509 1.13 . . . . 0.0 109.289 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' GLY . . . . . . . . . . . . . . . -68.43 -17.58 70.71 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.489 1.118 . . . . 0.0 111.023 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' LEU . . . . . 0.479 HD13 ' HA ' ' A' ' 6' ' ' PHE . 8.3 mp -76.16 -21.86 56.06 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.51 0.77 . . . . 0.0 109.285 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' MET . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 111.007 -179.972 . . . . . . . . 1 1 . 1 stop_ save_